The purpose of this paper is to describe a feature selection algorithm and its application to enhance the accuracy of the reconstruction of phylogenetic trees by improving the efficiency of tree construction. Applying machine learning models for Arabic and Aramaic scripts such as Deep Neural Networks (DNN), Support Vector Machines (SVM) and Random Forests (RF) each model was used to compare the phylogenies. The methodology was utilized with a dataset containing Arabic and Aramaic scripts, demonstrating its relevance in a range of phylogenetic analyses. Results emphasize the essential role of feature selection by DNNs is outperforming other models in terms of Area Under the Curve (AUC) and Equal Error Rate (EER) across various datasets and fold sizes. Additionally, SVM and RF models show important understandings, advantages and limits of each approach within the context of phylogenetic analysis. This method not only simplifies the tree structures but also enhances their Consistency Index. Therefore offering a robust framework for evolutionary studies. The findings highlight the applications of machine learning in phylogenetics suggesting a path toward accurate and efficient evolutionary analyses and adding a deeper understanding of evolutionary relationships.

The present work investigates primarily the morphology evolution of the body-centered-cubic (BCC)/B2 phases in AlxNiCoFeCr high-entropy alloys (HEAs) with increasing Al content, which has been neglected so far. There exist two types of microscopic morphologies of BCC and B2 phases in this HEA series: one is the weave-like morphology induced by the spinodal decomposition, and the other is the microstructure of a spherical disordered BCC precipitation on the ordered B2 matrix that appears in HEAs with a much higher Al content. The shape of coherent precipitates is found to be closely related to the lattice misfit between BCC and B2 phases, which is sensitive to Al. The mechanical properties, including the compressive yielding strength and microhardness of the AlxNiCoFeCr HEAs, are also discussed in light of the concept of the valence electron concentration (VEC).

The up-to-date challenge towards clean road transport are non-exhaust emissions. Important advances regarding measurement systems, including well defined characterisation techniques, as well as regulation, will happen in the next few years. In this work we present detailed results of particle emissions from a test bed for wheel suspension and brakes, consisting of aerosol (size distribution, particle number (PN) and mass (PM)) and electron microscopy measurements (EM) under different load conditions. Standard tyres and brakes from series production were tested with a high-load driving cycle while particle measurements were conducted by gravimetric measurements and with a TSI SMPS, a TSI APS and a GRIMM OPS. Furthermore, samples were analyzed by electron microscopy. A bimodal particle size distribution (PSD) was obtained with the SMPS, with peaks at 20nm and around 400nm. EM analysis of >1400 single particles from the electrostatic sampler matches the PSD results. EM analysis also showed ultrafine particles, mainly from O, Fe, Si, Ba, Mg and S and also fractal particles with high C fractions. Our results suggest, in agreement with previously published literature, that particulate emissions are related to brake disc temperature and occur in significant amounts above a threshold temperature.

The affinity constant, also known as the equilibrium constant, binding constant, equilibrium association constant, or the reciprocal value, the equilibrium dissociation constant (K_d), can be considered as one of the most important characteristics for any antibody-antigen pair. Many methods based on different technologies have been proposed and used to determine this value. However, since a very large number of publications and commercial datasheets do not include this information, significant obstacles in performing such measurements seem to exist. In other cases where such data are reported, the results have often proved to be unreliable. This situation may indicate that most of the technologies available today require a high level of expertise that does not seem to be available in many laboratories. In this paper, we present a simple approach based on standard immunoassay technology that is easy and quick to perform. It relies on the effect that the molar IC₅₀ approaches the K_d value in the case of infinitely small concentrations of the reagent concentrations. A two-dimensional dilution of the reagents leads to an asymptotic convergence to K_d. The approach has some similarity to the well-known checkerboard titration used for the optimization of immunoassays. A well-known antibody against the FLAG peptide, clone M2, was used as a model system and the results were compared with other methods. This approach could be used in any case where a competitive assay is available or can be developed. The determination of an affinity constant should belong to the crucial parameters in any quality control of antibody-related products and assays and should be mandatory in papers using immunochemical protocols.

Secondary envelopment of the human cytomegalovirus (HCMV) is a critical but not well-understood process that takes place at the cytoplasmic viral assembly complex (cVAC) where nucleocapsids acquire their envelope by budding into cellular membranes containing viral glycoproteins. Previous studies presented controversial results regarding the composition of the viral envelope, suggesting trans-Golgi and endosomal origins, as well as intersections with the exosomal and endocytic pathways. Here, we investigated the role of endocytic membranes for the secondary envelopment of HCMV by using wheat germ agglutinin (WGA) pulse labelling to label glycoproteins at the plasma membrane and to follow their trafficking during HCMV infection by light microscopy and transmission electron microscopy (TEM). WGA labelled different membrane compartments within the cVAC, including early endosomes, multivesicular bodies, trans-Golgi, and recycling endosomes. Furthermore, TEM analysis showed that almost 90% of capsids undergoing secondary envelopment and 50% of enveloped capsids were WGA-positive within 90 minutes. Our data reveal extensive remodeling of the endocytic compartment in the late stage of HCMV infection, where the endocytic compartment provides an optimized environment for virion morphogenesis and serves as the primary membrane source for secondary envelopment. Furthermore, we show that secondary envelopment is a rapid process in which endocytosed membranes are transported from the plasma membrane to the cVAC within minutes to be utilized by capsids for envelopment.

I demonstrate that the ionization energy (IE) and the electron affinity (EA) of organic molecular crystals can be predicted from first-principles. Here, I describe the induced electronic polarization and the electrostatic effects upon crystalline IE and EA. I also demonstrate that the electronic polarization mainly originates from the screened coulomb interaction inside the crystalline bulk phase, and that the electrostatic contribution to IE and EA crucially depends on the orientation of the molecule at the surface. The former is well described by the GW approximation, while the latter is reasonably estimated by the difference in frontier orbital energy between the gas phase and the surface at the level of a generalized gradient approximation to the density functional theory. The present methodology enables to demonstrate the impact of the electrostatic effect upon the energy level of the injected charge at a multi-monolayer surface of an organic semiconductor thin film.

Pin1 is a peptidyl-prolyl isomerase responsible for isomerizing phosphorylated S/T-P motifs. Pin1 has two domains that each have a distinct ligand binding site, but only its PPIase domain has catalytic activity. Vast evidence supports interdomain allostery of Pin1, with binding of a ligand to its regulatory WW domain impacting activity in the PPIase domain. Many diverse studies have made mutations in Pin1 in order to elucidate interactions that are responsible for ligand binding, isomerase activity, and interdomain allostery. Here, we summarize these mutations and their impact on Pin1’s structure and function.

The superconductivity of CaC6 as a function of pressure and of abundant Ca isotopes is revisited using DFT calculations on a 2c – double hexagonal superlattice. The introduction of superlattices is motivated by previous synchrotron absorption and Raman spectroscopy results on other superconductors that show evidence of superlattice vibrations at low (THz) frequencies. A 2c superlattice for CaC6 is illustrative of atomic orbital symmetry and periodicity, including bonding and antibonding s-orbital character implied by cosine modulated electronic bands. Inspection of the cosine band reveals that the cosine function has a small (meV) energy difference between bonding and antibonding regions relative to a midpoint non-bonding energy. Fermi surface nesting is apparent in an appropriately folded Fermi surface using a superlattice construct. Nesting relationships identify phonon vectors for conservation of energy and for phase coherency between coupled electrons at opposite sides of the Fermi surface. Detailed analysis of this Fermi surface nesting provides accurate estimates of the superconducting gaps for CaC6 with change in applied pressure. Recognition of superlattices within a rhombohedral or hexagonal representation provides consistent mechanistic insight on superconductivity and electron−phonon coupling in CaC6.

In this work, we designed a MEMS device which allows simultaneous direct measurement of mechanical properties during deformation under external stress and characterization of the evolution of microstructure of nanomaterials within a transmission electron microscope. This MEMS device makes it easy to establish the correlation between microstructure and mechanical properties of nanomaterials. The device uses piezoresistive sensors to qualitatively measure the force and displacement of nanomaterials, e.g., in wire and thin plate forms. The device has a theoretical displacement resolution of 0.19 nm and a force resolution of 2.1 μN. The device has a theoretical displacement range limit of 2.74 μm and a load range limit of 27.75 mN.

Intermolecular interactions are the fabrics underlying almost all processes in living organisms, where two cornerstone concepts, intermolecular binding affinity (K d ) and binding energy (ΔG), have long been established to physically describe the strengths of biomolecular interactions, e.g., drug-target K d and ΔG to describe the strength of drug-target interaction. The past two-three years saw a big step forward in the use of artificial intelligence (AI) in structural biology (e.g., AlphaFold for protein structure prediction) and drug discovery & design. In light of the roles of K d and ΔG in drug discovery & design, the speed of this AI progress raises a question of what’s next for its practical application in the pharmaceutical industry, in addition to a system-wide account of biomolecular structures and motions. Last August, the concept of a general intermolecular binding affinity calculator (GIBAC) was for the first time coined and proposed in an MDPI-published preprint. Here, this article puts forward an updated conceptual and practical framework of GIBAC, including its inception, definition, construction, practical applications, technical challenges and limitations, and future directions. Moreover, this article argues that the time is now ripe for the construction of such an accurate, precise and efficient GIBAC to be on the agenda of the entire drug discovery & design community, to ensure its applicability & reliability, and to enhance its value in drug R&D in future.

IgY antibodies are found in the blood and yolk of eggs. Several studies show the feasibility of utilising IgY for immunotherapy and immunodiagnosis. These antibodies have been studied because they fulfil the current needs for reducing, replacing, and improving the use of animals. Affinity and avidity represent the strength of the antigen-antibody interaction and directly influence antibody action. The aim of this review was to examine the factors that influence the affinity and avidity of IgY antibodies and the methodologies used to determine these variables. In birds, there are few studies on the maturation of antibody affinity and avidity and these studies suggest that the use of an adjuvant, type of antigen, strain of the animal, number of immunisations, and time interfere with the affinity and avidity of IgY antibodies. Regarding the methodologies, most studies use chaotropic agents to determine the avidity index. Studies involving solution phase and equilibrium titration reactions are also described. These results demonstrate the need for standardisation of methodologies for determination of affinity and avidity so that further studies can be performed to optimise the production of high avidity IgY antibodies.

Biohydrogen is a versatile energy carrier for the generation of electric energy from renewable sources. Hydrogenases can be used in enzymatic fuel cells to oxidize dihydrogen. The rate of electron transfer (ET) at the anodic side between the [NiFe]-hydrogenase enzyme distal iron-sulfur cluster and the electrode surface can be described by the Marcus equation. All parameters for the Marcus equation are accessible from DFT calculations. The distal cubane FeS-cluster has a three cysteine and one histidine coordination [Fe₄S₄](His)(Cys)₃ first ligation sphere. The reorganization energy (inner- and outer-sphere) is almost unchanged upon a histidine-to-cysteine substitution. Differences in rates of electron transfer between the wild-type enzyme and the all-cysteine mutant can be rationalized by a diminished electronic coupling between the donor and acceptor molecules in the [Fe₄S₄](Cys)₄ case. The fast and efficient electron transfer from the distal iron-sulfur cluster is realized by a fine-tuned protein environment which facilitates the flow of electrons. This study enables the design and control of electron transfer rates and pathways by protein engineering.

The quiet-time solar wind electrons feature non-thermal characteristics when viewed from the perspective of their velocity distribution functions. They typically have an appearance of being composed of a denser thermal “core” population plus a tenuous energetic “halo” population. At first, such a feature was empirically fitted with the Kappa velocity space distribution function, but ever since the ground-breaking work by Tsallis, the space physics community has embraced the potential implication of the Kappa distribution as reflecting the non-extensive nature of the space plasma. From the viewpoint of microscopic plasma theory, the formation of non-thermal electron velocity distribution function can be interpreted in terms of the plasma being in a state of turbulent quasi equilibrium. Such a finding brings forth the possible existence of a profound inter-relationship between the non-extensive statistical state and the turbulent quasi-equilibrium state. The present paper further develops the idea of solar wind electrons being in the turbulent equilibrium, but unlike the previous model, which involves the electrostatic turbulence near the plasma oscillation frequency (i.e., Langmuir turbulence), the present paper considers the impact of transverse electromagnetic turbulence, particularly, the turbulence in the whistler-mode frequency range. It is found that the coupling of spontaneously-emitted thermal fluctuations and the background turbulence leads to the formation of non-thermal electron velocity distribution function of the type observed in the solar wind during quiet times. This demonstrates that the whistler-range turbulence represents an alternative mechanism for producing the Kappa-like non-thermal distribution, especially close to the Sun and in the near-Earth space environment.

Continuous-wave photocathode guns are capable of delivering electron beams with high repetition rates and high average currents. However, they are limited by relatively low accelerating gradients and cathode fields. This limitation leads to a larger beam size at the gun exit due to space charge forces, making the beam more sensitive to optical aberrations and posing challenges for low-emittance electron beam transmission. This paper focuses on the aberrations induced by multipole fields. We analyze the effects of quadrupole, sextupole, and higher-order fields on beam profile and transverse emittance and propose a beam-based method for the rapid characterization and correction of these multipole fields. Furthermore, we present an experimental study conducted on the DC-SRF-II photocathode gun equipped with dedicated correctors. Both simulation and experimental results demonstrate that our approach effectively mitigates beam aberrations caused by multipole fields, resulting in improved beam symmetry and reduced emittance.

A novel stationary phase for affinity separations is presented. This material is based on sintered borosilicate glass readily available as semi-finished filter plates with defined porosity and surface area. The material shows fast binding kinetics and excellent long-term stability under real application conditions due to lacking macropores and high mechanical rigidity. The glass surface can be easily modified with standard organosilane chemistry to immobilize selective binders or other molecules used for biointeraction. In this paper, the manufacturing of the columns and their respective column holders by 3D printing is shown in detail. The model system protein A/IgG was chosen as an example to examine the properties of such monolithic columns under realistic application conditions. Several specifications, such as (dynamic) IgG capacity, pressure stability, long-term performance, productivity, non-specific binding, and peak shape, are presented. It could be shown that due to the very high separation speed, 250 mg antibody per hour and column can be collected, which surpasses the productivity of most standard columns of the same size. The total IgG capacity of the shown columns is around 4 mg (5.5 mg/mL), which is sufficient for most tasks in research laboratories. The cycle time of an IgG separation can be less than 1 minute. Due to the glass material's excellent pressure resistance, these columns are compatible with standard HPLC systems. This is usually not the case with standard affinity columns, limited to manual use or application in low-pressure systems. The use of a standard HPLC system also improves the ability for automation, which enables the purification of hundreds of cell supernatants in one day. The sharp peak shape of the elution leads to an enrichment effect, which might increase the concentration of IgG by a factor of 3. The final concentration of IgG can be around 7.5 mg/mL without the need for an additional nanofiltration step. The purity of the IgG was > 95% in one step and nearly 99% with a second polishing run.

The rationalization and modeling of an electric discharge in a fluid require the knowledge of electron swarm parameters. In this work, transport coefficients of alcohols, including methanol, ethanol, propanol, and butanol are reported. The electron energy distribution function, mean energy, reduced mobility, and diffusion coefficient, are calculated using the two-term expansion of the electron Boltzmann equation in the frame of BOLSIG+ and the Monte Carlo collision code METHES. For such, experimental and theoretical values of the electron-alcohol collision cross-section, covering a range of electron impact energy from 1 eV to 1000 eV, are employed. A temperature of 300K, reduced fields E/N between $1-10^4$ Td (1Td = $10^{-21}~\rm Vm^2$), and Plasma density of $10^{19}~\rm m^{-3}$ were used in simulations. The calculated coefficients are compared with data available from previous studies.

The binding affinity of trastuzumab and pertuzumab to HER2 has been studied using both experimental and in-silico methods. The experiments were conducted using the antibodies in their complete IgG form, as used in clinical therapy, and the extracellular domain of the HER2 protein in solution. This approach provides a precise, reproducible, and reliable view of the interaction between them in physiological conditions. Dynamic light scattering and size exclusion chromatography coupled with tetra detection were utilized to characterize the protein complexes, measure their concentrations, and calculate the equilibrium free binding energy, ΔGbind. In addition, PRODIGY, a QSAR-like model with excellent predictive ability, was employed to obtain in-silico ΔGbind estimations. The results obtained indicate that pertuzumab exhibits a slightly higher binding affinity to HER2 than trastuzumab. The difference in binding affinity was explained based on the contribution of the different interfacial contact (IC) descriptors to the ΔGbind value estimated by the PRODIGY model. Furthermore, experiments revealed that the pertuzumab IgG antibody binds preferentially to two HER2 proteins, one per Fab fragment, while trastuzumab mainly forms a monovalent complex. This finding was interpreted based on a geometrical model that identified steric crowding in the trastuzumab-HER2 complex as compared to the pertuzumab-HER2 complex.

Galectins are β-galactosyl-binding proteins that fulfill essential physiological functions. Recently, we introduced galectin-1 (Gal-1) and galectin-3 (Gal-3) as fusion proteins of a His6-tag, a SNAP-tag, and a fluorescent protein. We characterized their binding in ELISA-type assays and their application in cell-surface binding. In the present study, we have constructed further fusion proteins of galectins with fluorescent protein color code. The fusion proteins of Gal-1, Gal-3, and Gal-8 were purified by affinity chromatography. For this, we have prepared glycoprotein affinity resins based on asialofetuin (ASF) and fetuin and combined this in a two-step purification with Immobilized Metal Affinity chromatography (IMAC) to get pure and active galectins. Purified galectin fractions were analyzed by size-exclusion chromatography. The binding characteristics to ASF of solely His6-tagged galectins and galectin fusion proteins were compared. As an example, we demonstrate a 1.6-3-fold increase in binding efficiency for HSYGal-3 (His6-SNAP-yellow fluorescent protein-Gal-3) compared to the HGal-3 (His6-Gal-3). Our results reveal an apparent higher binding efficiency for galectin SNAP-tag fusion proteins compared to His6-tagged galectins which are independent of the purification mode. This is also demonstrated by the binding of galectin fusion proteins to extracellular glycoconjugates laminin, fibronectin, and collagen IV. Our results indicate the probable involvement of the SNAP-tag in apparently higher binding signals, which we discuss in this study.

Precise binding affinity predictions are essential for structure-based drug discovery (SBDD). Focal adhesion kinase (FAK) is a member of the tyrosine kinase protein family and is overexpressed in a variety of human malignancies. Inhibition of FAK using small molecules is a promising therapeutic option for several types of cancer. Here, we conducted computational modeling of FAK targeting inhibitors using 3-dimensional structure-activity relationship (3D-QSAR), molecular dynamics (MD), and hybrid topology-based free energy perturbation (FEP) methods. The structure-activity relationship (SAR) studies between the physicochemical descriptors and inhibitory activities of the chemical compounds were performed with reasonable statistical accuracy using CoMFA and CoMSIA. These are two well-known 3D-QSAR methods based on the principle of supervised machine learning (ML). Essential information regarding residue-specific binding interactions was determined using the MD and MM-PB/GBSA methods. Finally, physics-based relative binding free energy (〖∆∆G〗_RBFE^(A→B)) values of analogous ligands were estimated using the alchemical FEP simulation. An acceptable agreement was observed between the experimental and computed relative binding free energies. The overall results using ML and physics-based hybrid approaches could be useful for the rational optimization of accessible lead compounds with similar scaffolds targeting the FAK receptor.

An electrochemical bioassay based on the rotating droplet electrochemistry by using electron transfer mediator was developed for the evaluation of a wide variety of pollutants such as antibiotics, heavy metals and pesticides in the water environment. Ferricyanide was used as electron transfer mediator for obtaining the catalytic response of Escherichia coli. The electrochemical response of E.coli was measured via hydrodynamic chronoamperometry in a microdroplet on a screen-printed carbon electrode (SPCE). The constructed electrode system successfully evaluate the catalytic response of E.coli solution in presence of ferricyanide. The assay for antibiotic toxicity on E.coli was carried out. The EC50 for ampicillin, sulfamonomethoxine, chlorotetracycline, tetracycline and oxytetracycline valuated by the pre-incubation method were 0.26, 0.77, 5.25, 18.5, 19.0 µM, respectively. The toxicity order was ampicillin > sulfamonomethoxine > chlorotetracycline > tetracycline>oxytetracycline. The proposed method can be used to evaluate the antibiotic toxicities in different real sample, such as pond water, powder and raw milk. Recoveries were found in the range 90 and 99%. The developed methods do not require additional incubation time to evaluate toxicity.

: In this paper we present an optimization of the planar manufacturing scheme for stretch-free, shape induced metal interconnects to simplify the fabrication with the aim of maximizing the flexibility in the structure regarding to stress and strain. The Formation of trenches between silicon islands are actively used in the lithographic process to create arc shape structures by spin coating resist into the trenches. The resulting resist form is used as a template for the metal lines, which are structured on top. Because this arc shape is beneficial for the flexibility of these bridges. The trench depth as a key parameter for the stress distribution is investigated by applying numerical simulations. The simulated results show that the increase in penetration depth of the metal bridge into the trench increases the tensile load which is converted into a shear Force Q(x), that usually leads to increased strains the structure can generate. For the fabrication the filling of the trenches with resist is optimized by varying the spin speed. Compared to the theoretical resistance, the current-voltage measurements of the metal bridges show a similar behavior and almost every structural variation is capable of functioning as a flexible electrical interconnect in a complete island-bridge array.

A time-sequential working, spatially multiplexed autostereoscopic 3D display design consisting of a fast switchable RGB-color filter array is presented. The wavelength-selective filter barrier emits the light from a display over a larger active area than common autostereoscopic barrier displays. An optical modelling of wavelength-selective barriers has been used for instance to calculate the light ray distribution properties of that arrangement. To find well working display designs, automated searches by simulation and computational evaluation has been proceeded. Wavelength-selective filter barrier arrangements exhibit characteristics different from common barrier displays with similar barrier pitch and ascent. In particular, these constructions show strong angular luminance dependency under barrier inclination specified by correspondent slant angle. In time-sequential implementation it is important to avoid that quick eye or eyelid movement lead to visible color artifacts. In the millisecond regime tunable liquid crystal Fabry-Pérot color filters for the colors red, green and blue are presented. They consist of a sub-micrometer thick nematic layer sandwiched between dielectric mirrors and ITO-electrodes. These cells shall switch narrow-banding light of red, green or blue. An array for a glasses-free 3D display has to be equipped with several thousand switchable filter elements having different color apertures. The newly introduced design is usable as a multi user display as well as a single user system with user adaptive control.

The optimization of ligand-receptor binding affinities is essential for enhancing therapeutic efficacy and specificity, particularly in the design of peptide-based drugs. ziconotide, a potent blocker of the N-type calcium channel CaV2.2, has demonstrated therapeutic potential in the treatment of moderate to severe chronic pain. However, there is limited structural and binding affinity data available for scaling the design of ziconotide analogues with improved efficacy and specificity. In this study, I present a structural biophysics-based approach to develop a scalable in silico framework for generating and analyzing ligand-receptor binding affinity landscapes, focusing on ziconotide and its receptor, CaV2.2. This framework integrates advanced computational structural tools and binding affinity calculations to produce high-accuracy structural and intermolecular binding data. The insights gained from this scalable approach will guide the design of ziconotide analogues with enhanced efficacy, offering a powerful computational workflow for high-throughput ligand optimization. Additionally, when combined with artificial intelligence (AI) algorithms, this computational workflow generates high-accuracy structural and biophysical data, towards an AI- and structural biophysics-driven paradigm shift in peptide discovery and design.

Bicarbonate and CO2 are essential substrates for carboxylation reactions in bacterial central metabolism. In Staphylococcus aureus, the bicarbonate transporter, MpsABC (membrane potential-generating system) is the only carbon concentrating system. A mpsABC deletion mutant can hardly grow in ambient air. In this study, we investigated the changes that occur in S. aureus when it suffers from CO2/bicarbonate deficiency. Electron microscopy revealed that mpsABC has a twofold thicker cell wall thickness compared to the parent strain. The mutant was also substantially inert to cell lysis induced by lysostaphin and the non-ionic surfactant Triton X-100. Mass spectrometry analysis of muropeptides revealed the incorporation of alanine into the pentaglycine interpeptide bridge, which explains the mutant’s lysostaphin resistance. Flow cytometry analysis of wall teichoic acid (WTA) glycosylation patterns revealed a significantly lower -glycosylated and higher ß-glycosylated WTA, explaining the mutant’s increased resistance towards Triton X-100. Comparative transcriptome analysis showed altered gene expression profiles. Autolysin-encoding genes such as sceD, a lytic transglycosylase encoding gene, were upregulated, while genes related to cell wall-anchored proteins, secreted proteins, transporters, and toxins were downregulated. Overall, we demonstrate that bicarbonate deficiency is a stress response that causes changes in cell wall composition and global gene expression resulting in increased resilience to cell wall lytic enzymes and detergents.

For many disciplines of science, all conceivable collisional cross sections and reactions must be precisely known. Although the recent decades were a trial of large-scale research to give these data, many essential atomic and molecular cross section data still missing, and the reliability of the existing cross sections has to be validated. In this paper, we present electron stripping, electron capture, and system breakdown cross sections in carbon (C5+) ions and lithium (Li2+) ions collisions with atomic hydrogen based on the Monte Carlo models of classical and quasi-classical trajectories. According to our expectation, the QCTMC results show higher results in comparison to standard CTMC data, emphasizing the role of Heisenberg correction constraint, especially in the low energy regime. On the Other hand, at high energy, the Heisenberg correction term has less influence as a projectile momentum increase. We present the total cross sections of electron stripping, electron capture, and system breakdown in C5+ ions and Li2+ ions collisions with atomic hydrogen in the impact energy range from 10 keV to 160 keV, which is of interest in astrophysical plasmas, atmospheric sciences, plasma laboratories, and fusion research.

Extracellular electron transfer (EET) is key to the success of microbial fuel cells (MFCs). Clostridium sp. often occurs in MFC anode communities, but its ability to perform EET remains controversial. We have employed Clostridium pasteurianum DSM 525 as biocatalyst in a glycerol-fed MFC, designated MFC_DSM. We have also followed the EET of this biocatalyst in the presence of a mediator, namely soluble neutral red (NR), soluble methyl viologen (MV), neutral red film (FNR), or methyl viologen film (FMV). MFC_DSM provided power and current densities (j) of 0.39 mW.cm^-2 and 2.47 mA.cm^-2, respectively, which evidenced that the biocatalyst performs direct electron transfer (DET). Introducing 150.0 µM NR or MV into the MFC_DSM improved the current density by 7.0- and 3.7-fold (17.05 and 8.45 mA.cm^-2), respectively. After 20 cyclic voltammetry (CV) cycles, the presence of FNR in the MFC_DSM anodic chamber provided almost twofold higher current density (30.76 µA.cm^-2) compared the presence of NR in the MFC_DSM. Introducing MV or FMV into the MFC_DSM anodic chamber gave practically the same current density after 10 CV cycles. The MFC_DSM anodic electrode might interact with FMV weakly than with FNR, so FNR is more promising to enhance C. pasteurianum DSM 525 EET within MFC_DSM.

In this paper, we propose an assumption of which the relation between electron and phonon is discussed and investigated based on the experiment of γ photon and electric interconverting with each other. We calculated the charge of a particular standing wave topology with Maxwell’s equation rotated in accordance space with the SO3 transformation. The derived charge value is 1.6035 × 10E−19C around 0.0826% different from the experimental data, indicating the proposal is a promising theory to explain the origin of charge and spin of electron particle. Electron spin angular momentum comes from the orbital angular momentum of photon rotation (electromagnetic field rotation), and electron charge comes from photon, that is, the space-time rotation effect of electromagnetic wave.

This paper contains a comparative review of existing Zitterbewegung models. It attempts to synthesize them by offering a toy model containing an extra hypothesis of electromagnetic self-oscillation at the Fermi scale (10−15m). Inspired by Bell violation experiments, Zitterbewegung models and hydrodynamic walker studies, we revisit standing waves in quantum mechanics, echoing de Broglie-Bohm pilot wave theories. Starting with the electromagnetic self-oscillation hypothesis at the Fermi scale we propose an emergent and deductive hierarchical electron structure across multiple scales. The model spans Fermi, Compton (10−13m), Bohr (10−11m) and finally de Broglie (>10−10m). At the Fermi scale, the hypothesis is one of "source-free chiral light", known as the "zilch", emerging as a self-oscillating electromagnetic field at the Schwinger limit. This self-interaction of retarded potentials due to real relativistic delays is a generic self-oscillation of Liénard-Wiechert potentials. This primary Fermi oscillation accounts for charge and mass at the Fermi scale. It generates secondary stable "auto-orbits" dynamics at the Compton scale, manifesting as observable spin and other quantum properties of the usual Dirac zitterbewegung models. These zitter models account for known electron characteristics, including mass, charge, spin and g/2 anomalous factors up to 9 digits precision. We explain the de Broglie wavelength through Doppler-shifted Compton-scale standing waves, in the tradition of de Broglie. The framework extends to electron-positron pair production at the Schwinger limit, described as a result of natural light focusing in non-homogeneous media, utilizing René Thom’s catastrophe theory. This offers a new perspective on baryogenesis and matter emergence from electromagnetic fields. We dub this toy model the "sub-standard" model of the electron.

Background: In rheumatoid arthritis (RA), anti-citrullinated protein/peptide antibodies (ACPAs) are responsible for disease onset and progression, however, our knowledge is limited on ligand binding affinities of autoantibodies with different citrulline-peptide specificity. Methods: Citrulline-peptide specific ACPA IgGs were affinity purified and tested by ELISA. Binding affinities of ACPA IgGs and serum antibodies were compared by surface plasmon resonance (SPR) analysis. Bifunctional nanoparticles harboring a multi-epitope citrulline-peptide and a complement activating peptide were used to induce selective depletion of ACPA producing B cells. Results: KD values of affinity purified ACPA IgGs varies between 10-6-10-8 M and inversely correlate with disease activity. Based on their cross-reaction with citrulline-peptides we designed a novel multi-epitope peptide, containing Cit-Gly and Ala-Cit motifs in two-two copies, separated with a short, neutral spacer. This peptide detects antibodies in RA sera with 66 % sensitivity and 98 % specificity in ELISA and is recognized by 90% of RA sera, while none of the healthy samples in SPR. When coupled to nanoparticles, the multi-epitope peptide specifically targets and depletes ACPA producing B cells ex vivo. Conclusions: The unique multi-epitope peptide designed on the basis of ACPA cross-reactivity might be suitable to develop better diagnostics and novel therapies for RA.

Nonporous corundum powder, known as an abrasive material in the industry, was functionalized covalently with protein binders to isolate and enrich specific proteins from complex matrices. The materials based on corundum were characterized by TEM, ESEM, BET, DLS, and zeta potential measurements. The strong Al-O-P bonds between the corundum surface and amino phosphonic acids are used to introduce functional groups for further conjugations. The common crosslinker glutaraldehyde was compared with a hyperbranched polyglycerol (PG) of around 10 kDa. The latter is oxidized with periodate to generate aldehyde groups that can covalently react with the amines of the surface and the amino groups from the protein via a reductive amination process. The amount of bound protein was quantified via aromatic amino acid analysis (AAAA). This work shows that oxidized polyglycerol can be used as an alternative to glutaraldehyde. With polyglycerol, more of the model protein bovine serum albumin (BSA) could be attached to the surface under the same conditions, and lower nonspecific binding (NSB) was observed. As a proof of concept, IgG was extracted with protein A from crude human plasma. The purity of the product was examined by SDS-PAGE. A binding capacity of 1.8 mg IgG per g of corundum powder was achieved. The advantages of corundum are the very low price, extremely high physical and chemical stability, pressure resistance, favorable binding kinetics, and flexible application.

This article develops a multi-perspective view on motivations and methods for tobamovirus purification through the ages, and presents a novel efficient, easy-to-use approach that can be well-adapted to different species of native and functionalized virions. We survey the various driving forces prompting researchers to enrich tobamoviruses: from the search for the causative agents of mosaic diseases in plants to their increasing recognition as versatile nanocarriers in biomedical and engineering applications. Best practice and also rarely applied options for the serial processing steps required for successful isolation of tobamoviruses are then reviewed. Adaptations for distinct particle species, pitfalls and 'forgotten' or underrepresented technologies are considered as well. The article is topped off with our own development of a method for virion preparation, rooted in historical protocols. It combines selective re-solubilization of polyethylene glycol (PEG) virion raw precipitates with density step gradient centrifugation in biocompatible iodixanol formulations, yielding ready-to-use particle suspensions. This newly established protocol and some considerations for perhaps worthwile further developments could serve as putative stepping stones towards preparation procedures appropriate for routine practical uses of the multivalent soft-matter nanorods.

Drug-target affinity (DTA) prediction is crucial for understanding molecular interactions and aiding drug discovery and development. While various computational methods have been proposed for DTA prediction, their predictive accuracy remains limited, failing to delve into the structural nuances of interactions. With increasingly accurate and accessible structure prediction of targets, we developed a novel deep learning model, named S2DTA, to accurately predict DTA by fusing sequence and structural knowledge of drugs, targets, and pockets using heterogeneous models based on graph and semantic networks. Experimental findings underscored that complex feature representations imparted negligible enhancements to the model’s performance. However, the integration of heterogeneous models demonstrably bolstered predictive accuracy. In comparison to three state-of-the-art methodologies, the supremacy of S2DTA became strikingly apparent. It showcased a noteworthy 25.2% reduction in Mean Absolute Error (MAE) and an impressive 20.1% decrease in Root Mean Square Error (RMSE). Furthermore, S2DTA exhibited substantial advancements in other pivotal metrics, including Pearson Correlation Coefficient (PCC), Spearman, Concordance Index (CI), and R2. These metrics experienced remarkable increments of at least 19.6%, 17.5%, 8.1%, and a remarkable 49.4%, respectively. Finally, we conducted interpretability analysis on the effectiveness of S2DTA by bidirectional self-attention mechanism, fully proving that S2DTA is a valuable and accurate tool for predicting DTA. For further exploration, the source data and code repository can be accessed at https://github.com/dldxzx/S2DTA.

We have repeated the experiment performed recently by Krasznahorkay et al., (Phys. Rev. Lett. 116, 042501 (2016)), which may indicate a new particle called X17 in the literature. In order to get a reliable, and independent result, we used a different type of electron-positron pair spectrometer which have a more simple acceptance/efficiency as a function of the correlation angle, but the other conditions of the experiment were very similar to the published ones. We could confirm the presence of the anomaly measured at the Ex=18.15 MeV resonance, and also confirm their absence at the Ex=17.6 MeV resonance, and at Ep= 800 keV off resonance energies.

Two novel sizable multicharged cationic complexes, of the formulae [(η6-[12]CPP)[Ru(η5-Cp)]12]Χ12 and [(η6-[11]CPP)[Ru(η5-Cp)]11]Χ11, CPP= cycloparaphenylene, Cp = cyclopentadienyl, X = [PF6]-, (1), (3) and [Cl]-, (2), (4), were synthesized and characterized using NMR techniques, high-resolution mass spectrometry, and elemental analyses. The complexes, (1) and (3) were stable in acetone and acetonitrile solutions over 48 h. In contrast, the water-soluble, (2) and (4), begins to decompose in aqueous media after 1h, due to the [Cl]- tendency for nucleophilic attack on ruthenium of the {Ru(η5-Cp)} units. Fluorescence quenching experiments conducted during the stability window of (2) with the d(5′-CGCGAATTCGCG-3′)2-EtBr adducts, revealed remarkably high values for Ksv = 1.185 × 104 ± 0.025 M-1 and Kb = 3.162 × 105 ± 0.001 M-1. Furthermore, the cytotoxic activity of (2) against A2780, A2780res, and MCF-7 cancer cell lines shows that it is highly cytotoxic with IC50 values in the range of 4.76 ± 1.85 to 16 ± 0.81 μΜ.

Prediction of protein-ligand binding affinities is crucial for computational drug discovery. A number of deep learning approaches have been developed in recent years to improve the accuracy of such affinity prediction. While the predicting power of these systems have advanced to some degrees depending on the dataset used for model training and testing, the effects of the quality and quantity of the underlying data have not been thoroughly examined. In this study, we employed erroneous datasets and data subsets of different sizes, created from one of the largest databases of experimental binding affinities, to train and evaluate a deep learning system based on convolutional neural networks. Our results show that data quality and quantity do have significant impacts on the prediction performance of trained models. Depending on the variations in data quality and quantity, the performance discrepancies could be comparable to or even larger than those observed among different deep learning approaches. In particular, the presence of proteins during model training leads to a dramatic increase in prediction accuracy. This implies that continued accumulation of high-quality affinity data, especially for new protein targets, is indispensable for improving deep learning models to better predict protein-ligand binding affinities.

True contact between solids with randomly rough surfaces tends to occur at a large number of microscopic contact patches. So far, two scaling regimes have been identified for the number density n(A) of contact-patch sizes A in elastic, non-adhesive, self-affine contacts. At small A, n(A) is approximately constant, while n(A) decreases as a power law at large A. Using Green’s function molecular dynamics, we identify a characteristic (maximum) contact area Ac above which a superexponential decay of n(A) becomes apparent if the contact pressure is below the pressure p_cp at which contact percolates. We also find that A_c increases with load relatively slowly far away from contact percolation. Results for A_c can be estimated from the stress autocorrelation function G_σσ (r) with the following argument: the radius of characteristic contact patches, r_c, cannot be so large that G_σσ (r_c) is much less than p_c². Our findings provide a possible mechanism for the breakdown of the proportionality between friction and wear with load at large contact pressures and/or for surfaces with a large roll-off wavelength.

Our knowledge of electricity is based on two parallel lines of research: one focusing on ‘charge’, the other on ‘electron’. The distinction is blurred. The difficulty is that the fundamental nature of elementary charge is unknown. Here I present evidence that charge is a resting electron and electron is a moving charge – one physical entity two behavioural identities. That is, charge is nonrelativistic electron and electron is relativistic charge. Charges obey the laws of static electricity (electrostatics); electrons obey the laws of moving electricity (electrodynamics). Whether positive or negative, a charge is ejected from the atom at tremendous speed, losing the characteristics of ‘a charge’ and gaining those of ‘an electron’. I conclude that an atom, hence nature in general, contains an equal number of positive and negative electrons, recognised at rest as opposite charges. This solves the mystery of the electron-positron numerical asymmetry. It means that static positions and negatrons (charges) play equivalent roles as subatomic building blocks of matter, revealing a new atomic structure.

The primary screening of hybridoma cells is a time-critical and laborious step during the development of monoclonal antibodies. Often critical errors occur in this phase, which supports the notion that the generation of monoclonal antibodies with hybridoma technology is difficult to control and hence a risky venture. We think that it is crucial to improve the screening process to eliminate most of the immanent deficits of the conventional approach. With this new microarray-based procedure, several advances could be achieved: Selectivity for excellent binders, high throughput, reproducible signals, avoidance of misleading avidity (multivalency) effects, and simultaneous performance of competition experiments. The latter can directly be used to select clones of desired cross-reactivity properties. In this paper, a model system with two excellent clones against carbamazepine, two weak clones and blank supernatant has been designed to examine the effectiveness of the new system. The excellent clones could be detected largely independent of the IgG concentration, which is unknown during the clone screening since the determination and subsequent adjustment of the antibody concentration is not possible in most cases. Furthermore, in this approach, the enrichment, isolation, and purification of IgG for characterization is not necessary. Raw cell culture supernatant can be used directly, even when fetal calf serum (FCS) or other complex media had been used. In addition, an improved method for the oriented antibody-immobilization on epoxy-silanized slides is presented. Based on the results of this model system, we conclude that this approach should be preferable to most other protocols leading to many of false positives, causing expensive and lengthy confirmation steps to weed out the poor clones.

We investigate the shear quasinormal modes (QNMs) in the context of electron stars, focusing on the Lifshitz geometry and exploring the behavior in the small star limit. The study begins by analyzing the shear sector modes in the infrared (IR) Lifshitz limit, where the geometry approaches that of a pure Lifshitz space. We derive and solve the differential equations governing the shear modes, revealing the asymptotic behavior in terms of the Lifshitz exponent. In the special case of integer values of the exponent, we obtain analytic corrections to the solutions to extract hydrodynamical QNMs. We then explore the cases with a Lifshitz exponent equal to or greater than three, providing analytical corrections to the Lifshitz IR solutions. A special case with an exponent of two is also considered, leading to modified solutions. The study extends to finding hydrodynamical QNMs, emphasizing the role of the Lifshitz geometry. Further investigations involve the flux with real and complex frequencies, considering the off-shell Lagrangian and deriving conserved flux expressions. Our analysis focuses on the exterior of the star, modeled by the Reissner-Nordström-AdS geometry. The small star limit is examined, revealing interesting features in the behavior of fermionic excitations. In summary, we provide a detailed exploration of shear quasinormal modes in electron stars, shedding light on their behavior in Lifshitz geometry, small star limits, and the interplay between real and complex frequencies. Our findings contribute to our understanding of the dynamics of electron stars and their gravitational properties.

The energies of spin singlet and triplet bound electron pairs are reckoned for electrons interacting through the Coulomb interaction, while sitting on neigbouring lattice sites. It is concluded that triplet pairs are unlikely to be observed due to screening. The interplay of inter-electron couplings of different spatial range is investigated. High-pressure induced superconductivity is analysed and qualitative agreement is achieved with observed results by working out the dependence of the critical temperature on the microscopic parameters, characterising the electron motion. This approach can be applied to other kinds of inter-electron interactions.

The mechanisms of formation of induced intrinsic and impurity radiative states, which consist of intrinsic and impurity electron-hole trapping centers in irradiated Ca2P2O7-Mn and Ca2P2O7 phosphates, were investigated using thermoactivation and vacuum-ultraviolet spectroscopy methods. These centers are excited at photon energies of 4.0 eV and 4.5 eV, which are within the matrix's transparency region. New radiative induced states at 3.06 eV and 2.92 eV are demonstrated to be generated upon the excitation of anions by photons with energies of 5.0 and 5.64 eV. This process is due to charge transfer from the ion to the impurities, specifically Mn^2+ O^2- Mn^2+ and the neighboring ion O^2- (P2O7)^4-. Furthermore, upon the excitation of matrix anions with photon energies exceeding the band gap (8.0 - 8.25 eV), electron trapping by impurities such as Mn^2+ and (P2O7)^4- ions results.

In order to study the effects of irradiation on the physicochemical properties and digestion behavior of chickpea protein, chickpea protein concentrate (CPC) was treated with electron beam irradiation (EBI) at doses of 5, 10, 15 and 20 kGy, respectively. After irradiation, protein solubility first increased at 10 kGy and 15 kGy, and then decreased at higher dose of 20 kGy. This was supported by SDS-PAGE where the intensity of major protein bands first increased and then decreased. Increased does of EBI generally led to greater oxidative modification of proteins in CPC, indicated by reduced sulfhydryls and increased carbonyls. In addition, protein structure was modified by EBI shown by Fourier transform infrared spectroscopy analysis where α-helix generally decreased and β-sheet increased. Although the protein digestibility was not significantly affected by EBI, the peptidomic analysis of the digests revealed significant difference among CPC irradiated with varying doses. A total of 337 peptides were identified from CPC irradiated with 0 kGy, 10 kGy and 20 kGy, respectively, with 18 overlapping peptides and 60, 29 and 40 peptides specific to the groups of 0, 10 and 20 kGy respectively. Theoretical calculation showed that the distribution of peptide length, hydrophobicity, net charge, and C-terminal residues were affected by irradiation. The 2, 2'-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) radical scavenging activity showed a marginal decrease with increasing dose of irradiation. In conclusion, EBI led to oxidative modification and structural changes of the chickpea protein, which subsequently affected the physicochemical properties of peptides obtained from in-vitro digestion of CPC despite of similar digestibility.

The advancement of computational drug discovery and design necessitates continuous innovation to enhance the accuracy and scope of predictive models for early-stage drug research and development. This article introduces a novel workflow for in silico generation of structural and intermolecular binding affinity data with reasonable accuracy, combining two computational tools: Modeller and Prodigy. By leveraging synthetic structural and biophysical data, this approach addresses the limitations of existing experimental datasets, generating extensive, high-quantity binding affinity data with reasonable accuracy for biomolecular binding pairs, which broadens the horizon of computational biomolecule design and discovery by enabling extensive exploration of the sequence space of biomolecular binding pairs, and narrows the gap between experimental binding affinity data and its unexplored territories. Overall, this article presents a methodological advance to enhance the accuracy and scope of computational biomolecule discovery and design, paves the way for the development of preclinical candidates with improved efficacy and specificity, and holds transformative potential for further advancements in artificial intelligence-enabled biomolecule discovery and design in the future.

The beta-galactoside-binding mammalian lectin galectin-1 can bind, via its carbohydrate recognition domain (CRD), various cell surface glycoproteins and has been implicated in a range of cancers. As a consequence of binding to sugar residues on cell surface receptors it has been shown to have a pleiotropic effect across many cell types and mechanisms resulting in immune system modulation and cancer progression. As a result, it has started to become a therapeutic target for both small and large molecules. In previous studies, we have used fluorescence polarisation (FP) assays to determine KD values to screen and triage small molecule glycomimetics that bind to the galectin-1 CRD. In this study surface plasmon resonance (SPR) was used to compare human and mouse galectin-1 affinity measures with FP as SPR has not been applied for compound screening against this galectin. Binding affinities for a selection of mono- and di-saccharides covering a 1,000-fold range correlated well between FP and SPR assay formats for both human and mouse galectin-1. It was shown that slower dissociation drove the increased affinity at human galectin-1 whilst faster association was responsible for the effects at mouse galectin-1. This study demonstrates that SPR is a sound alternative to FP for early drug discovery screening and determining affinity estimates. Consequently, it also allows association and dissociation constants to be measured in a high throughput manner for small molecule galectin-1 inhibitors.

In recent years, there have been frequent reports on the adverse effects of synthetic cannabinoid (SC) abuse. SCs cause psychoactive effects, similar to those caused by marijuana, by binding and activating cannabinoid receptor 1 (CB1R) in the central nervous system. The aim of this study was to establish a reliable quantitative structure-activity relationship (QSAR) model to correlate the structures and physicochemical properties of various SCs with their CB1R-binding affinities. We prepared 15 SCs and their derivatives (tetrahydrocannabinol [THC], naphthoylindoles, and cyclohexylphenols) and determined their binding affinity to CB1R, which is known as a dependence-related target. We calculated the molecular descriptors for dataset compounds using an R/CDK (R package integrated with CDK, version 3.5.0) toolkit to build QSAR regression models. These models were established and statistical evaluations were performed using the mlr and plsr packages in R software. The most reliable QSAR model was obtained from the partial least squares regression method via external validation. This model can be applied in vivo to predict the addictive properties of illicit new SCs. Using a limited number of dataset compounds and our own experimental activity data, we built a QSAR model for SCs with good predictability. This QSAR modeling approach provides a novel strategy for establishing an efficient tool to predict the abuse potential of various SCs and to control their illicit use.

Quercetin (QUA), a flavonoid compound, is ubiquitously found in plants and has demonstrated a diverse range of biological activities. The primary objective of the present study is to assess the potential antiemetic properties of QUA using an in vivo and in silico approach. In this experiment, emesis was induced in 4-day-old chicks by orally administering copper sulfate pentahydrate (CuSO4.5H2O) at a dose of 50 mg/kg (orally). Domperidone (6 mg/kg), ondansetron (5 mg/kg), and hyoscine (21 mg/kg) were treated as positive controls (PCs), and distilled water was employed as a negative control (NC). QUA was administered orally at two distinct doses (25 and 50 mg/kg). Additionally, QUA (50 mg/kg) and PCs were administered separately or in combination to assess their antagonistic or synergistic effects on the chicks. The binding affinity of QUA and referral ligands towards 5HT3, D2, D3, and M1–M5 receptors was estimated, and ligand-receptor interactions were visualized through various computational tools. In vivo findings indicate that QUA (25 and 50 mg/kg) has a significant effect on reducing the number of retches (16.50 ± 4.65 and 10.00 ± 4.19 times) and increasing the chick latency period (59.25 ± 4.75 and 94.25 ± 4.01 seconds), respectively. Additionally, QUA (50 mg/kg) in combination with domperidone and ondansetron exhibited superior antiemetic effects, reducing the number of retches and increasing the onset of emesis-inducing time. Furthermore, it is worth noting that QUA demonstrated the strongest binding affinity towards the D2 receptor with a value of -9.7 kcal/mol through the formation of hydrogen and hydrophobic bonds. In summary, the study found that QUA exhibited antiemetic activity in chicks, potentially by interacting with the D2 receptor pathway.

A thorough understanding of nuclear reaction rates at low energies is essential for improving our understanding of energy generation in stars and primordial and stellar nucleosynthesis. At low energies, fusion reactions between charged particles are strongly suppressed by the presence of the Coulomb barrier which classically inhibits the penetration of one nucleus into another. The barrier penetration causes the cross section to have a steep energy dependence at low energies, making cross section measurements very challenging. Furthermore, little is known about the impact of surrounding electrons in stellar plasmas that are currently beyond the reach of experiments. As a result, measuring the bare cross sections as accurately as possible is essential. Reaction rate measurements at very low energies have been made possible in recent years by the development of high-current low-energy accelerators as well as enhanced target and detection methods. Nevertheless, the presence of atomic electrons, which alter the Coulomb barrier by screening the nuclear charge and increase the cross section at low energies compared to the case of bare nuclei, complicates these observations. A review of the experimental and corresponding theoretical work on laboratory electron screening performed so far will be presented.

Photosystem I is a key component of primary energy conversion in oxygenic photosynthesis. Electron transfer reactions in Photosystem I take place across two, parallel, electron transfer chains that converge after a few electron transfer steps, sharing both the terminal electron acceptors, that are a series of three Iron-Sulphur (Fe-S) clusters known as , and , and the terminal donor, . The two electron transfer chains show kinetic differences which are, due to their close geometrical symmetry, mainly attributable to the tuning of the physical-chemical reactivity of the bound cofactors, exerted by the protein surroundings. The factors controlling the rate of electron transfer between the terminal Fe-S clusters are still not fully understood because of the difficulties of monitoring these events directly. Here we present a discussion concerning the driving forces associated to electron transfer between and as well as and , employing a tunnelling-based description of the reaction rates coupled to the kinetic modelling of forward and recombination reactions. It is concluded that the reorganisation energy for oxidation shall be lower than 1 eV. Moreover, it is suggested that the analysis of mutants with altered redox properties can also provide useful information concerning the upstream, phylloquinone, cofactor energetics.

Currently, the world is struggling with the coronavirus disease 2019 (COVID-19) pandemic, caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Prion-like domains are critical for virulence and the development of therapeutic targets; however, the prion-like domains in the SARS-CoV-2 proteome have not been analyzed. In this in silico study, using the PLAAC algorithm, we identified the presence of prion-like domains in the SARS-CoV-2 spike protein. Compared with other viruses, a striking difference was observed in the distribution of prion-like domains in the spike protein, since SARS-CoV-2 was the only coronavirus with a prion-like domain found in the receptor-binding domain of the S1 region of the spike protein. The presence and unique distribution of prion-like domains in the SARS-CoV-2 receptor-binding domains of the spike protein is particularly interesting, since although the SARS-CoV-2 and SARS-CoV S proteins share the same host cell receptor, angiotensin-converting enzyme 2 (ACE2), SARS-CoV-2 demonstrates a 10- to 20-fold higher affinity for ACE2. Finally, we identified prion-like domains in the α1 helix of the ACE2 receptor that interact with the viral receptor-binding domain of SARS-CoV-2. Taken together, the present findings indicate that the identified PrDs in the SARS-CoV-2 receptor-binding domain (RBD) and ACE2 region that interact with RBD have important functional roles in viral adhesion and entry.

Electrons moving at slow speeds much lower that the speed of light are described by a wave function which is a solution of Pauli’s equation. This is a low velocity limit of the relativistic Dirac equation. Here we compare two approaches, one which is the more conservative Copenhagen’s interpretation denying a trajectory of the electron but allowing a trajectory to the electron expectation value through Ehrenfest theorem. The said expectation value is of course calculated using a solution of Pauli’s equation. A less orthodox approach is championed by Bohm, and attributes a velocity field to the electron also derived from the Pauli wave function. It is thus interesting to compare the trajectory followed by the electron according to Bohm and its expectation value according to Ehrenfest. Both similarities and differences will be considered.

We report the electronic, magnetic and transport properties of a prototypical antiferromagnetic (AFM) spintronic device. We chose Cr as the active layer because it is the only room-temperature AFM elemental metal. We sandwiched Cr between two non-magnetic metals (Pt or Au) with large spin-orbit coupling. We also inserted a buffer layer of insulating MgO to mimic the structure and finite resistivity of a real device. We found that, while spin-orbit has a negligible effect on the current flowing through the device, the MgO layer plays a crucial role. Its effect is to decouple the Cr magnetic moment from Pt (or Au) and to develop an overall spin magnetization. We have also calculated the spin-polarized ballistic conductance of the device within the Büttiker-Landauer framework, and we have found that for small applied bias our Pt/Cr/MgO/Pt device presents a spin polarization of the current amounting to ~25%.

The redefined vacuum approach, which is frequently employed in the many-body perturbation theory, proved to be a powerful tool for formula derivation. Here, we elaborate this approach within the bound-state QED perturbation theory. In addition to general formulation, we consider the particular example of a single particle (electron or vacancy) excitation with respect to the redefined vacuum. Starting with simple one-electron QED diagrams, we deduce first- and second-order many-electron contributions: screened self-energy, screened vacuum polarization, one-photon exchange, and two-photon exchange. The redefined vacuum approach provides a straightforward and streamlined derivation and facilitates its application to any electronic configuration. Moreover, based on the gauge invariance of the one-electron diagrams, we can identify various gauge-invariant subsets within derived many-electron QED contributions.

With forty years of developments, bio-macromolecule cryo-electron microscopy has met its revolution of resolution and is playing a very important role in structural biology study. According to different specimen states, cryo-electron microscopy (cryo-EM) involves three specific techniques, single particle analysis (SPA), electron tomography and sub-tomogram averaging, and electron diffraction. All these three techniques have not realized their full potentials of solving structures of bio-macromolecules and therefore need to be developed in the future. In this review, the current existing bottlenecks of cryo-EM SPA are discussed with theoretical analysis, which includes air-water interface during specimen cryo-vitrification, bio-macromolecular conformational heterogeneity, focus gradient within thick specimen, and electron radiation damage. Besides, potential solutions of these bottlenecks are proposed and discussed, which are worthy of further investigations in the future.

Collisions of low energy electrons with molecules are important for understanding many aspects of the environment and technologies. Understanding the processes that occur in these types of collisions can give insights into plasma etching processes, edge effects in fusion plasmas, radiation damage to biological tissues and more. A radical update of the previous expert system for computing observables relevant to these processes, Quantemol-N, is presented. The new Quantemol Electron Collision (QEC) expert system simplifyies the user experience, improving reliability and implements new features. The QEC GUI interfaces the Molpro quantum chemistry package for molecular target setups and to the sophisticated UKRmol+ codes to generate accurate and reliable cross-sections. These include elastic cross-sections, super elastic cross-sections between excited states, electron impact dissociation, scattering reaction rates, dissociative electron attachment, differential cross-sections, momentum transfer cross-sections, ionization cross sections and high energy electron scattering cross-sections. With this new interface we will be implementing dissociative recombination estimations, vibrational excitations for neutrals and ions, and effective core potentials in the near future.

Insulin therapy is a cornerstone in the management of diabetes, yet the pursuit of optimizing its pharmacokinetic profile remains a focal point in diabetes research. For instance, insulin icodec of Novo Nordisk is a novel long-acting insulin analogue that exhibits an extended duration of action, providing a promising once-weekly treatment option for diabetic patients. However, designing insulin analogues with lower receptor affinity than that of insulin icodec could still produce a further extended duration of action than that of insulin icodec through the suppression of receptor-mediated internalization of insulin analogues. In this study, therefore, I present the design of a novel series of insulin analogues engineered towards lower binding affinity to the insulin receptor compared to that of insulin icodec. Through computational structural biophysics-based rational design strategies, this article aims to further extend the duration of action while maintaining therapeutic efficacy of insulin analogues. Utilizing homology molecular modeling and structural biophysics-based binding affinity calculations, this article puts forward a set of insulin analogues with lower binding affinity to insulin receptor than that of insulin icodec from a structural and biophysical point of view. Overall, this article calls for subsequent in vitro and in vivo evaluations of the efficacy and prolonged action of the engineered insulin analogues to pharmacokinetically test whether these analogues acutally surpass that of insulin icodec as hopeful candidates for next-generation insulin analogue therapies with improved duration of action and enhanced control of blood glucose levels for diabetic patients in future.

In the domain of drug discovery and design, the acquisition of precise structural and intermolecular Kd data for biological molecules is paramount. However, conventional methods for obtaining such data are often beset by challenges including high costs, time intensiveness, and inherent limitations in scalability and diversity. This article puts forward a high-throughput approach for in silico generation of structural and intermolecular binding affinity (Kd) data, which keeps exploring the uncharted territories of drug discovery & design by harnessing computational methodologies to synthetically generate diverse datasets. Through a meticulously designed workflow encompassing molecular structural modeling, structural biophysics-based calculations of intermolecular binding affinity (Kd), this innovative methodology transcends the constraints of traditional experimentation, offering a cost-effective, scalable, and efficient alternative. By simulating molecular interactions and binding interfaces and predicting binding affinities with reasonable accuracy, this approach not only expedites the drug development process but also enables the exploration of vast molecular space, thereby facilitating the discovery of novel therapeutics beyond conventional drug modality as a form factor. Moreover, the versatility of synthetic data extends beyond virtual screening and lead optimization, encompassing applications such as dataset augmentation, model validation, and benchmarking against experimental data. This article elucidates the conceptual underpinnings, methodological intricacies, validation strategies, and potential ramifications of in silico generated data, heralding a paradigm shift in drug discovery paradigms. By fostering synergy between computational and experimental research domains, this innovative approach promises to accelerate the pace of drug discovery, enhance the robustness of predictive models, and pave the way for transformative advancements in the entire pharmaceutical industry.

Friction and wear take place on two solid surfaces in sliding contact as a result of the mechanical, thermal and chemical interactions with the participation of environmental species. Electron microscopy and the associated spectroscopic analyses are powerful in probing these mechanisms in spatial resolutions from micro to atomic scale. This article provides a review of the author’s work in the wear and friction mechanisms of PVD hard coatings in which various SEM- and TEM-based microscopic and spectroscopic techniques were employed. Understanding on the failure mechanisms and the origin of self-adaptive friction has been improved to nano-scale. Other related issues are also discussed, such as sample preparation techniques for cross-sectional electron microscopy, energy dispersive X-ray spectroscopy and electron energy loss spectroscopy.

We propose a description of the electromagnetic field in the form of a four-component complex spinor, from which a vector of electromagnetic potential with two degrees of freedom, calibrated by two conditions - zero length and zero component along the y-axis - is obtained by using Pauli matrices. A similar approach is applied to the field of a fermion, in particular, the electron. It is known that the quantum field of the electron and the electron itself is a four-component complex spinor, so, existing in the Minkowski vector space, we cannot observe it directly. But with the help of Pauli matrices a vector is formed from the electron spinor, which is known to us as an electric current vector, and this current vector describes exactly a single particle. As a vector, it is available to us for observation in our vector space. Similarly, the electromagnetic field and its photon particle is also a four-component spinor, from which the universal formula using Pauli matrices produces a vector, it is known to us as the electromagnetic potential vector, and it too describes even a single photon. All the differences in the properties of the current vector and the electromagnetic potential vector, and hence the electron and the electromagnetic field, are due only to a slight difference in the structures of their four-component spinors and inextricable linked to them momentum spinors and coordinate spinors. Expressions for the electric and magnetic fields of a photon during its interaction with an electron.Thus, a unified way to describe bosons and fermions in spinor space is proposed. Each spinor using the same formula corresponds to a vector, in the case of a fermion it is a current vector, in the case of a boson it is a vector, for example, of the electromagnetic potential. Each spinor of a field is matched with a spinor of coordinates and a spinor of momentum, which are transformed by the same Lorentz transformations and which have the same structure as their corresponding field spinor, that is, the momentum and coordinates of boson have a bosonic spinor structure, while momentum and coordinates of fermion are a spinor with a fermionic structure. Field, coordinates and momentum vectors of boson automatically have a zero length, while in the case of fermion they all have a nonzero length, so the fermion, in contrast to the boson, has a nonzero mass, nonzero charge and moves with a sub light speed.While quantum mechanics treats probability as a real number, quantum field theory deals with probability as a four-dimensional real vector. The place of the probability amplitude, which in quantum mechanics is a complex number, in quantum field theory is taken by a complex spinor.In the same way as in quantum mechanics the processes of propagation and interaction are described at the level of complex probability amplitudes, and the final result is translated into a real probability value, so in quantum field theory all processes should be described in terms of complex spinor space, and the result is translated into the form of a real vector in Minkowski space.The presented approach, at its proper development, makes it possible to carry out calculations of the interaction of particles in two-dimensional spinor space, and to interpret in terms of the Minkowski vector space only the final results.

A topological quantum interplay between the magnetic flux and the mass has been investigated, for the case of an electron, by evaluating a gauge-invariant phase factor (a Wilson loop) linked to the electromagnetic gauge field of the particle. In particular, from this phase factor and the quantization of the magnetic flux variations, a relationship between the mass at rest of the electron and its self-energy , arising from radiative corrections, has been obtained also within a QED approach. Besides, a formulation of an energy scale comparable to the energy at rest of an electron-positron pair is proposed. Remarkably, a reckoning of the Bohr energy of a W⁺ W^- pair is compatible with constants and parameters usually employed within the electroweak theory and comparable to the energy at rest of an electron-positron pair.

We explores the hydrodynamical limit of a homogeneous electron gas, considering the interplay between the infrared limit and phenomenological hydrodynamics. Our study involves interactions generated by non-linear coordinate transformations. The focus begins with an analysis of non-linear coordinate transformations and their impact on normal modes in a harmonic system. The Lagrangian for a harmonic oscillator is used as an illustrative example, highlighting the role of position-dependent effective mass in preventing certain coordinate values. Moving beyond single degrees of freedom, we extend the discussion to a system with several harmonic degrees of freedom, introducing a collective variable. The effective dynamics of this collective variable are defined through a Lagrange multiplier term, emphasizing linearity in the description. Our study extends to the Current Two-Point function (CTP) formalism, introducing matrices and their inverses, such as $\hD$ and $\hD^{-1}$. Further, we delve into the dynamics of current in a homogeneous electron gas at finite density and zero temperature. Green's functions are generated using a functional integral approach, and the effective action is constructed via functional Legendre transformation. The quadratic part of the generator functional is expanded to derive the effective action, leading to the Maxwell equation and the subsequent elimination of the photon field. The resulting effective action for current dynamics is expressed in terms of the Current Two-Point function, paving the way for further exploration of the hydrodynamical aspects of the electron gas. Our study combines theoretical developments and mathematical formalism to provide insights into the hydrodynamical behavior of homogeneous electron gases.

Electron can tunnel between cofactor molecules positioned along biological electron transport chains up to the distance of ≃20 Å on the millisecond time scale of enzymatic turnover. This tunneling range mostly determines the design of biological energy chains facilitating cross-membrane transport of electrons. Tunneling distance and cofactors’ redox potentials become main physical parameters of this design. The protein identity, flexibility, or dynamics are missing from this picture assigning universal charge-transport properties to all proteins. This paradigm is challenged by dynamical models of electron transfer showing that the hopping rate is constant within the crossover distance R*≃12 Å, followed with an exponential tunneling falloff at longer distances. In this view, energy chains for electron transport are best designed by placing redox cofactors near the crossover distance R*. Protein flexibility and dynamics affect the magnitude of the maximum hopping rate within the crossover radius. Protein charge transport is not driven by universal parameters anymore and protein identity matters.

In this review, photoinduced electron transfer processes in specifically designed assembled ar-chitectures have been investigated on the basis of recent results reported from our laboratories. A convenient and useful way to study these kinds of systems has been described in order to under-stand the rules that drive to a light induced charge separation and its subsequent decay to the ground state, also with the aim of offering a tutorial for young researchers. Assembled systems of covalent or supramolecular nature have been presented and some functional multicomponent systems for the conversion of light energy into chemical energy have been discussed.

The in silico studies were performed in order to assess the binding affinity of selected organophosphorus compounds towards the acetylcholinesterase enzyme (AChE). Quantum mechanical calculations, molecular docking and molecular dynamics (MD) with molecular mechanics Generalized-Born surface area (MM/GBSA) were applied to assess quantitatively differences between the binding energies of acetylcholine (ACh; the natural agonist of AChE) and neurotoxic, synthetic correlatives (so-called “Novichoks”, and selected compounds from the G- and V-series). Several additional quantitative descriptors like root mean square fluctuation (RMSF) and the solvent accessible surface area (SASA) were briefly discussed to give – to the best of our knowledge – the first quantitative in silico description of AChE – Novichok non-covalent binding process and thus facilitate the search for an efficient and effective treatment for Novichok intoxication and in a broader sense - intoxication with other warfare nerve agents as well.

Classical k-ratio models, e.g. ZAF and phi(rho z), used in electron probe microanalysis (EPMA) assume a homogeneous or multi-layered material structure, which essentially limits the spatial resolution of EPMA to the size of the interaction volume where characteristic x-rays are produced. We present a new model for characteristic x-ray emission that avoids assumptions on the material structure to not restrict the resolution of EPMA a-priori. Our model bases on the spherical harmonic (PN) approximation of the Boltzmann equation for electron transport in continuous slowing down approximation. PN models have a simple structure, are hierarchical in accuracy and well-suited for efficient adjoint-based gradient computation, which makes our model a promising alternative to classical models in terms of improving the resolution of EPMA in the future. We present results of various test cases including a comparison of the PN model to a minimum entropy moment model as well as Monte-Carlo (MC) trajectory sampling, a comparison of PN-based k-ratios to k-ratios obtained with MC, a comparison with experimental data of electron backscattering yields as well as a comparison of PN and Monte-Carlo based on characteristic X-ray generation in a three-dimensional material probe with fine structures.

In particle physics, spin is an intrinsic form of angular momentum carried by the elementary particles. It is believed that spin is a solely quantum-mechanical phenomenon, which does not have a counterpart in classical mechanics. We have derived the simplest equations of spin and magnetic moment of a charged elementary particle. These formulas enable us to understand the physical nature of the spin and the structure of elementary particles. It is shown that the electron and muon are in the shape of a thin ring with a circular cross section (torus), and the proton is in the form of a ring with a non-circular cross section (toroid). The connection between the photon’s spin of and the propagation of electromagnetic waves is considered.

We discuss the implementation of a suite of virtual diagnostics at the FACET-II facility currently under commissioning at SLAC National Accelerator Laboratory. The diagnostics will be used for prediction of the longitudinal phase space along the linac, spectral reconstruction of the bunch profile and non-destructive inference of transverse beam quality (emittance) using edge radiation at the injector dogleg and bunch compressor locations. These measurements will be folded in to adaptive feedbacks and ML-based reinforcement learning controls to improve the stability and optimize the performance of the machine for different experimental configurations. In this paper we describe each of these diagnostics with expected measurement results based on simulation data and discuss progress towards implementation in regular operations.

Some contaminants of emerging concern (CECs) are known to survive conventional wastewater treatment plants, which introduce them back to the environment and can potentially cycle up in drinking water supplies. This is especially concerning because of the inherent ability of some CECs to induce physiological effects in humans at very low doses. Advanced oxidation processes (AOPs) such as TiO2 based photocatalysis are of prominent interest for addressing CECs in aqueous environments. Natural water resources often contain dissolved metal cations concentrations in excess of targeted CEC concentrations. These cations may significantly, adversely impact degradation of CECs by scavenging TiO2 surface generated electrons. Consequently, simple pseudo first order or Langmuir-Hinshelwood kinetics are not sufficient for reactor design and process analysis in some scenarios. Rhodamine B dye and dissolved copper cations were studied as reaction surrogates to demonstrate that TiO₂ catalyzed degradation for very dilute solutions is very nearly completely due to homogeneous reaction with hydroxyl radicals and that in this scenario the hole trapping pathway has negligible impact. Chemical reaction kinetic studies were then carried out to develop a robust model for RB/metal reactions that is exact in the electron pathways for hydroxyl radical production and metal scavenging.

The critical role of global electron density transfer (GEDT) in increasing the reaction rate of polar organic reactions has been studied within the framework of Molecular Electron Density Theory (MEDT). To this end, the series of the polar Diels-Alder (P-DA) reactions of cyclopentadiene with cyanoethylene derivatives, for which experimental kinetic data are available, have been chosen. A complete linear correlation between the computed activation Gibbs free energies and the GEDT taking place at the polar transition state structures (TSs) is found; the higher the GEDT at the TS, the lower the activation Gibbs free energy. An interacting quantum atoms (IQA) energy partitioning analysis allows establishing a complete linear correlation between the electronic stabilization of the electrophilic ethylene frameworks and the GEDT taking place at the polar TSs. This finding supports Parr’s proposal for the definition of the electrophilicity  index (J. Am. Chem. Soc., 1999, 121, 1922). The present MEDT study allows establishing the critical role of the GEDT in the acceleration of polar reactions, since the electronic stabilization of the electrophilic framework with the electron density gain is greater than the destabilization of the nucleophilic one, making a net favorable electronic contribution to the decrease of the activation energy.

The efficiency of organic solar cells (OSCs) is influenced by various factors, among which environmental temperature plays a significant role. Previous studies have shown that the thermal stability of these cells can be enhanced by incorporating a third component into their structure. Ternary organic solar cells, in particular, have shown promising results in improving thermal stability. A well-designed electron transport layer (ETL) can significantly bolster thermal stability by facilitating efficient charge transport and reducing charge recombination. In this study, we investigated the effect of temperature on the efficiency of inverted ternary structures, ranging from 300 K to 400 K. The structures examined include FTO/SnO2/PM6:D18:L8-BO/PEDOT: PSS/Ag, FTO/Spiro-OMeTAD/PM6:D18:L8-BO/PEDOT: PSS/Ag, and FTO/PC60BM/PM6:D18:L8-BO/PEDOT: PSS/Ag. Through simulations employing three different electron transport layers—SnO2, Spiro-OMeTAD, and PC60BM—we observed that at 340 K (65°C) these structures maintained 92% of their original high efficiency of ~20% at 300 K, which represents a high level of thermal stability under the high PCE condition.

Drug-target binding is a crucial parameter in drug discovery and design, ensuring drug efficacy and specificity. Semaglutide, a potent GLP-1 receptor agonist, is widely used to treat type 2 diabetes mellitus by regulating blood glucose levels and promoting weight loss. This study introduces a novel approach utilizing the concept of a general intermolecular binding affinity calculator (GIBAC) for designing semaglutide analogues with enhanced binding affinity to GLP-1R. For the first time, a Val27-Arg28 exchange was manually introduced to strengthen the semaglutide-GLP-1R binding affinity. A comprehensive structural and biophysical analysis was conducted to explore the semaglutide-GLP-1R sequence space, leading to the identification of promising analogues. Among these, one semaglutide analogue demonstrated a binding affinity to GLP-1R that is more than two orders of magnitude (113.3 times) higher than native semaglutide, achieving a Kd of 3.0 x 10^-8 M compared to the Kd of 3.4 x 10^-6 M for native semaglutide. This article proposes a promising structural biophysical approach for developing GLP-1 receptor agonists with improved efficacy. The prototype GIBAC, termed semaGIBAC, represents a paradigm shift in precise drug discovery and design, advocating for the construction of a full-scale GIBAC to be prioritized within the drug discovery and design community.

In this paper, a series of bicyclo[3.1.0]hexane-based nucleosides were synthesized and evaluated for their P1 receptor affinities in radioligand binding studies. The most potent derivative 30 displayed moderate A3AR affinity (Ki of 0.38 μM) and high A3R selectivity. A subset of compounds varied at 5’-position was further evaluated in functional P2Y1R assays displaying no off-target activity.

This research focuses on exploring generalized electron emissions in one-dimensional conducting materials, specifically examining field emission and thermionic emission. Additionally, the study investigates one-dimensional thermal radiation. The current density is derived for both one-dimensional thermionic emission and one-dimensional field emission. A generalized current density in one dimension is devised, taking into account arbitrary accelerating fields and temperature conditions. The formula for the one-dimensional current density is depicted with accelerating field and temperature across various work function materials. The current is also represented as a function of both temperature and electric field for various temperatures.

Over the past two decades, covalent organic frameworks (COFs) have become the most widely studied porous crystalline materials. Its specific physical and chemical properties are determined by the arrangement of atoms (crystal structure). Therefore, the determination of its structure is arguably the most important characterization step for COFs. Although single crystal X-ray diffraction (SCXRD) is the most widely used method for structure determination, the size of COF crystals is too small, or their crystal quality is so poor that confirmation of their structure is limited to lattice fringes by transmission electron microscopy (TEM). At present, many 2D-COFs have clear PXRD patterns, but not all 2D-COFs can obtain specific lattice fringes. This severely hinders the development of the COF field. Here, we discover the lattice shrinkage behavior of COFs under electron beam irradiation by comparing the lattice fringes of 2D-COFs under different conditions. By comparing the lattice fringes of TAPT-TFPT COF at room temperature and under liquid nitrogen freezing conditions, we found that the lattice fringes are in good agreement with the Powder X-ray diffraction (PXRD) and theoretical values of COF (2.213 nm) under freezing conditions, however, the lattice fringe spacing is only 1.656 nm at room temperature. The discovery not only provides new insights into the TEM characterization of COFs, but also further expands the range of crystalline COF materials.

Electroactive microorganisms have received a lot of interest in the field of environmental engineering and biotechnology because of their extracellular electron transfer (EET) capability of energy recovery and environmental remediation. However, the low efficiency of EET remains a barrier to its practical implementation. This review presents an introduction to EET, followed by addressing strategies for enhancing EET through different approaches including enhancing EET by mediator materials, external electricity, photo, and magnetism as well as integrated strategies, that is, the combination of multiple means to promote extracellular electron transport and improve the performance of microbial electrochemical systems. Finally, the challenges, perspectives, and new directions for EET enhancement will be discussed.

The generalized dual-kinetic-balance approach for axially symmetric systems is employed to solve the two-center Dirac problem. The spectra of one-electron homonuclear quasimolecules are calculated and compared with the previous calculations. The analysis of the monopole approximation with two different choices of the origin is performed. Special attention is paid to the lead and xenon dimers, Pb82+–Pb82+–e− and Xe54+–Xe54+–e−, where the energies of the ground and several excited σ-states are presented in the wide range of internuclear distances. The developed method provides the quasicomplete finite basis set and allows for construction of the perturbation theory, including within the bound-state QED.

In the Standard Model of elementary particles, the rest mass, magnetic moment and electric charge of the electron are considered to be natural constants. In this article it is proposed that these properties can be calculated in a simple way from the corresponding Planck units using the well-known period doubling phenomenon in nonlinear dynamical systems. Periods corresponding to the values of the electron and positron properties belong to a subset of stable periods. The periodic structures of the rest energy and magnetic moment consist of three internal degrees of freedom, whereas the Coulomb energy of the electric charge consists of four. The number of period doublings for the elementary charge determines the value of the fine structure constant alpha.

An analysis is presented of the possible existence of a second anomalous dipole moment of Dirac’s particle next to the angular one. It includes a discussion why, in spite of his own derivation, Dirac has doubted about its relevancy. It is shown why since then it has been overlooked and why it has vanished from leading textbooks. A critical survey is given on the reasons of its reject, including the failure of attempts to measure and the perceived violations of time reversal symmetry and chargeparity symmetry. It is emphasized that the anomalous electric dipole moment of the pointlike electron (AEDM) is fundamentally different from the quantum field type electric dipole moment of an electron (eEDM) as defined in the standard model of particle physics and that its measurement requires different instrumentation. A proposal has been described how to prove or disprove its existence by experiment. Moreover, by reference from literature, the possible impact is discussed in the nuclear domain and in the gravitational domain.

A rigorous model for the electron is presented by generalizing the Coulomb's Law or Gauss's Law of electrostatics, using a unified theory of electricity and gravity. The permittivity of the free-space is allowed to be variable, dependent on the energy density associated with the electric field at a given location, employing generalized concepts of gravity and mass/energy density. The electric field becomes a non-linear function of the source charge, where concept of the energy density needs to be properly defined. Stable solutions are derived for a spherically symmetric, surface-charge distribution of an elementary charge. This is implemented by assuming that the gravitational field and its equivalent permittivity function is proportional to the energy density, as a simple first-order approximation, with the constant of proportionality referred to as the Unifield Electro-Gravity (UEG) constant. The stable solution with the lowest mass/energy is assumed to represent a ``static'' electron without any spin. Further, assuming that the mass/energy of a static electron is half of the total mass/energy of an electron including its spin contribution, the required UEG constant is estimated. More fundamentally, the lowest stable mass of a static elementary charged particle, its associated classical radius, and the UEG constant are related to each other by a dimensionless constant, independent of any specific value of the charge or mass of the particle. This dimensionless constant is numerologically found to be closely related to the the fine structure constant. This possible origin of the fine structure constant is further strengthened by applying the proposed theory to successfully model the Casimir effect, from which approximately the same above relationship between the UEG constant, electron's mass and classical radius, and the fine structure constant, emerges.

Real-time evolution of the electron densities under excitations in La₂CuO₄ was calculated by the time-dependent density functional theory (TDDFT). The author found, for the first time, under excitations, the electron cloud of Cu²⁺ changes obviously and the characteristic frequencies are 83 meV and 36 meV, respectively, for two different modes. The results are unexpected and close to that of lattice vibrations. The results show that the electron cloud of Cu²⁺ (just like the lattice) can be the electron-pairing medium in high temperature copper oxide superconductors.

This work communicates results from optical emission spectroscopy following laser-induced optical breakdown at or near nanomaterial. Selected atomic lines of silver are evaluated for consistent determination of electron density. Comparisons are presented with Balmer series hydrogen results. Of particular interest are measurements free of self-absorption effects. For several silver lines, asymmetries are observed in the recorded line profiles. Electron densities of interest range from 0.5 to 3 × 10¹⁷ cm^-3, for 5 nanosecond Q-switched Nd:YAG radiation at wavelengths of 1064, 532, and 355 nm, and for selected silver emission lines including 328.0, 338.2, 768.7, and 827.3 nm, and the hydrogen alpha Balmer series line at 656.3 nm. Line asymmetries are presented for the 328.0 nm Ag I line that is measured following generation of the plasma due to multiple photon absorption. This work explores electron density variations for different irradiance levels, and reports spectral line asymmetry of resonance lines for different laser fluence levels.

Nanoparticles -- regularly patterned or randomly dispersed -- are a key ingredient for emerging technologies in photonics. Of particular interest are scattering and field enhancement effects of metal nanoparticles for energy harvesting and converting systems. An often neglected aspect in the modeling of nanoparticles are light interaction effects beyond classical electrodynamics stemming from electron dynamics in confined and accelerated systems. We give a detailed account on free electron phenomena in metal nanoparticles and discuss analytic expressions, stemming from microscopic and semi-classical theories. These can improve standard computational schemes to produce more reliable results on the optical properties of metal nanoparticles. We combine these solutions into a single framework and study their joint impact on isolated Au, Ag, and Al nanoparticles as well as dimer structures.

An imbalance between production and excretion of amyloid β peptide (Aβ) in the brain tissues of Alzheimer’s disease (AD) patients leads to Aβ accumulation and formation of noxious Aβ oligomers/plaques. A promising approach to AD prevention is reduction of free Aβ level by directed enhancement of Aβ binding to its natural depot, human serum albumin (HSA). We previously demonstrated the ability of specific low-molecular-weight ligands (LMWLs) of HSA to improve its affinity for Aβ. Here we develop this approach by bioinformatic search for the clinically approved AD-related LMWLs of HSA, followed by classification of the candidates according to the predicted location of their binding sites on HSA surface, ranking of the candidates, and selective experimental validation of their impact on HSA affinity for Aβ. The top 100 candidate LMWLs were classified into the five clusters. The specific representatives of the different clusters exhibit dramatically different behavior, with 3- to 13-fold changes in equilibrium dissociation constants for the HSA-Aβ40 interaction: prednisone favors HSA-Aβ interaction, mefenamic acid shows the opposite effect, while levothyroxine exhibits the bidirectional effects. Overall, the LMWLs of HSA chosen here provide a basis for drug repurposing for AD prevention, and for search for the medications promoting AD progression.

Microbial-mediated biogeochemical cycling of iron is widespread in anaerobic environments such as sediments and deep Earth aquifers, and is one of the major pathways for metabolising iron in nature. Organic matter containing quinone groups can act as electron shuttles to transfer electrons between microorganisms and Fe(III) oxides, facilitating the biotransformation of iron; this process also influences the transport transformation of pollutants. In this paper, the reduction of Fe(III) oxides by aniline in the heterogeneous iron-reducing bacterium Shewanella oneidensis MR-1 mediated by the electron shuttle AQS was investigated. The results showed that aniline significantly promoted the reduction of Fe(III) by MR-1 in the AQS-mediated reaction, and the best Fe(III) reduction was achieved in the reaction group of "GT+MR-1+0.5mM AQS+3μM aniline", in which the Fe(II) production was significantly higher than that in the reaction groups of only microorganisms and no aniline reaction. The amount of Fe(II) produced was significantly higher than that of the microorganism-only and aniline-free reaction groups, and the addition of aniline also significantly increased the consumption of sodium lactate by MR-1 in the reaction system. The solid mineral Fe(II)-O content increased to 41.32% after the reaction. However, the structure of needle ferrite is relatively stable, and the surface morphology did not change significantly by SEM, and the generation of other secondary minerals was not observed in the XRD results. The results of this experimental study can help to understand the biogeochemical cycle of iron in multicomponent reactions and are of great significance for environmental management.

The main aspects of material research: material synthesis, material structure, and material properties, are interrelated. Acquiring atomic structure information of electron beam sensitive materials by electron microscope, such as porous zeolites, organic-inorganic hybrid perovskites, metal-organic frameworks, is an important and challenging task. The difficulties in characterization of the structures will inevitably limit the optimization of their synthesis methods and further improve their performance. The emergence of integrated differential phase contrast scanning transmission electron microscopy (iDPC-STEM), a STEM characterization technique capable of obtaining images with high signal-to-noise ratio under lower doses, has made great breakthroughs in the atomic structure characterization of these materials. This article reviews the developments and applications of iDPC-STEM in electron beam sensitive materials, and provides an outlook on its capabilities and development.

A quantitative analysis of X-ray emission from an electron cyclotron resonance (ECR) plasma was performed to probe the spatial properties of electrons having energy for effective ionisation. A series of measurements were taken by INFN-LNS and ATOMKI, capturing spatially and spectrally resolved X-ray maps as well as volumetric emissions from argon plasma. Comparing the former with model generated maps (involving space-resolved phenomenological electron energy distribution function and geometrical efficiency calculated using ray-tracing MC routine) furnished information on structural aspects of the plasma. Similarly, fitting a model composed of bremsstrahlung and fluorescence to the volumetric X-ray spectrum provided valuable insight into the density and temperature of confined and lost electrons. The latter can be fed back to existing electron kinetics models for simulating more relevant energies, consequently improving theoretical X-ray maps and establishing the method as an excellent indirect diagnostic tool for warm electrons, required for both fundamental and applied research in ECR plasmas.

A new approach to fabricate TiNi surfaces combining the advantages of both monolithic and porous materials for implants is used in this work. New materials were obtained by depositing a porous TiNi powder onto monolithic TiNi plates followed by sintering at 1200°C. Then, further modification of the material surface with a high-current-pulsed electron beam (HCPEB) was carried out. Three materials obtained (one after sintering and two after subsequent beam treatment by 20 and 30 pulses, respectively) were studied by XRD, SEM, EDX, EIS methods, profilometry and OCP measurements. Structural and compositional changes caused by HCPEB treatment were investigated. Surface properties of the samples during their storage in saline for 10 days were studied and a model experiment with cell growth (MCF-7) was carried out for the sample unmodified with electron beam to detect cell appearance on different surface locations.

The emission of [O I] lines in the coma of Comet 67P/Churyumov-Gerasimenko during the Rosetta mission have been explained by electron impact dissociation of water rather than the process of photodissociation. This is the direct evidence for the role of electron induced processing has been seen on such a body. Analysis of other emission features is handicapped by a lack of detailed knowledge of electron impact cross sections which highlights the need for a broad range of electron scattering data from the molecular systems detected on the comet. In this paper we present an overview of the needs for electron scattering data relevant for the understanding of observations in coma, the tenuous atmosphere and on the surface of 67P/Churyumov-Gerasimenko during the Rosetta mission. The relevant observations for elucidating the role of electrons come from optical spectra, particle analysis using the ion and electron sensors and mass spectrometry measurements. To model these processes electron impact data should be collated and reviewed in an electron scattering database and an example is given in the BEAMD, which is a part of a larger consortium of Virtual Atomic and Molecular Data Centre – VAMDC.

The reuse of recycled crushed concrete aggregate (RCCA) and reclaimed asphalt pavement (RAP) can provide a sustainable solution for the disposal of C&D materials instead of sending it to landfill. More importantly, it will save energy and reduce impact on the environment. Several states in USA are using RCCA and RAP as base materials for years, focusing on the quality of the recycled materials. The structure of Recycled Aggregate (RA) is more complex than Natural Aggregate (NA). RAs have old mortar adhered on them that forms a porous surface at interfacial transition Zone (ITZ) and prevents new cement mix from bonding strongly with the aggregates. The objective of this work was to correlate microstructural properties like micro-porosity, inter and intra aggregate pores with the unconfined compressive strength (UCS) of RAP and RCCA molds, mixed at different proportions. In this paper, the quantity of micro-pores and their effect on the strength of mixed materials is used as the basis of microstructural analysis of recycled concrete and reclaimed asphalt. Microstructural properties obtained from the analysis of scanning electron microscope (SEM) images were correlated with unconfined compressive strength. Intra-aggregate and inter-aggregate pores were studied for different ratios of cement treated mixture of RAP and RCCA. The results show that the number of pores in the mixture increases considerably by adding RAP, which eventually causes reduction in unconfined compressive strength. In addition, significant morphological and textural changes of recycled aggregates were observed by SEM image analysis.

There is much interest in effective copper chelators to correct copper dyshomeostasis in neurodegenerative and oncological diseases. In this study, a recombinant fusion protein for expression in E. coli cells was constructed from glutathione-S-transferase (GST) and the N-terminal domain (ectodomain) of human high affinity copper transporter CTR1 (hNdCTR1), which has three metal-bound motifs. Several biological properties of the GST-hNdCTR1 fusion protein were assessed. It was demonstrated that in cells, the protein was prone to oligomerization, formed inclusion bodies and displayed no toxicity. Treatment of E. coli cells with copper and silver ions reduced cell viability in a dose- and time-dependent manner. Cells expressing GST-hNdCTR1 protein demonstrated resistance to the metal treatments. These cells accumulated silver ions and formed nanoparticles that contained AgCl and Ag0. In this bacterial population, filamentous bacteria with length about 10 μm were often observed. The possibility for the fusion protein carrying extracellular metal binding motifs to integrate into the cell’s copper metabolism and its chelating properties are discussed.

Chemical and physical properties of nanoparticles (NPs) are strongly influenced not only by the crystal structure of the respective material including crystal structure defects, but also by the NP size and shape. Contemporary transmission electron microscopy (TEM) is capable of describing all of these NP characteristics, however typically with a different statistical relevance. While the size and shape of NPs are frequently determined on a large ensemble of NPs and thus with good statistics, the characteristics on the atomic scale are usually quantified for a small number of individual NPs and thus with a low statistical relevance. In this contribution, we present a TEM-based characterization technique, which is capable of determining relevant characteristics of NPs in a scale-bridging way – from the crystal structure and crystal structure defects up to the NP size and morphology – with a sufficient statistical relevance. This technique is based on a correlative multi-scale TEM approach that combines information on atomic scale obtained from the high-resolution imaging with the results of the low-resolution imaging assisted by a semi-automatic segmentation routine. The capability of the technique is illustrated on several examples including Au NPs having different shape, Au nanorods having different facet configurations and multi-core iron oxide nanoparticles having a hierarchical structure.

Superscaling in electron scattering from nuclei is re-examined paying special attention to the definition of the averaged single-nucleon responses. The validity of the extrapolation of nucleon responses in the Fermi gas has been examined, which previously lacked a theoretical foundation. To address this issue, we introduce new averaged responses with a momentum distribution smeared around the Fermi surface, allowing for momenta above the Fermi momentum. This approach solves the problem of negativity in the extrapolation away from the scaling region and, at the same time, validates its use in the scaling analysis. This work has important implications for the interpretation of scaling data and contributes to the development of a more complete understanding of the scaling approach.

Although good field emission from graphene has been demonstrated from a wide variety of different microfabricated structures, very few of them can be used to improve the design of cold field emitters for electron microscopy applications. Most of them consist of densely packed nano-emitters, which produce a large array of defocused overlapping electron beams, and therefore cannot be subsequently focused down to a single nanometer electron probe. This paper reviews the kind of single-tip cathode structures suitable in cold field emission guns for instruments such as scanning electron microscopy, transmission electron microscope or scanning transmission electron microscopy, and reviews progress in fabricating them from graphene-based materials.

Laser irradiation of metals is widely used in research and applications. In this work, we study how the material geometry affects electron-phonon coupling in nano-sized gold samples: an ultrathin layer, nano-rod, and two types of gold nanoparticles: cubic and octahedral. We use the combined tight-binding molecular dynamics Boltzmann collision integral method implemented within XTANT-3 code to evaluate the coupling parameter in irradiation targets at high electronic temperatures (up to Te~20,000 K). Our results show that the electron-phonon coupling in all objects with the same fcc atomic structure (bulk, layer, rod, cubic and octahedral nanoparticles) is nearly identical at electronic temperatures above Te~7000 K, independently of geometry and dimensionality. At low electronic temperatures, reducing dimensionality reduces the coupling parameter. Additionally, nano-objects under ultrafast energy deposition experience nonthermal damage due to expansion caused by electronic pressure, in contrast to bulk metal. Nano-object ultrafast expansion leads to ablation/emission of atoms, and disorder inside of the remaining parts. These nonthermal atomic expansion and melting are significantly faster than electron-phonon coupling, forming a dominant effect in nano-sized gold.

The elimination of superoxide radical anions (O2•−) by 5-amino-2-hydroxybenzoic acid (mesalazine, 5-ASA), 4-amino-2-hydroxybenzoic acid (4-ASA), and related compounds used for ulcerative colitis treatment was investigated using cyclic voltammetry and electron spin resonance (ESR) analyses aided by density functional theory (DFT) calculations. Quasi-reversible O2/O2•− redox was found to be modified by the compounds, suggesting that an acid-base reaction in which a hydroperoxyl radical (HO2•) is formed from O2•− occurs. However, the deprotonated 5-ASA anion can eliminate O2•− through proton-coupled electron transfer (PCET), forming a radical product. This electron transfer (ET) was confirmed by ESR analysis. The 4-aminophenol moiety in 5-ASA plays an important role in the PCET involving two proton transfers and one ET based on -conjugation. The electrochemical and DFT results indicated that O2•− elimination by 5-ASA proceeds efficiently viathrough the PCET mechanism after deprotonation of the 1-carboxyl group. Thus, 5-ASA may act as an anti-inflammatory agent in the alkali intestine through PCET-based O2•− elimination.

The solute carrier family 25 (SLC25) participates in the transport of metabolites and cofactors across the membranes of mitochondria, plastids, peroxisomes, and endoplasmic reticulum. By calling for genomic blocks involved in adjacent metabolic reactions, this report introduces gene clusters of the Slc25 subfamily 44, stilbene and chalcone synthases, and subunits of the mitochondrial electron transfer complexes. The Slc25A44 gene was found ubiquitously expressed and transcriptionally co-regulated with energy metabolism genes in human, mouse, and Arabidopsis thaliana. The Slc25A44s also had no homozygous missense mutation and were highly conserved at intra-species level with the majority of polymorphism present in the non-coding regions. When expressed in oocytes, AdSlc25A44 from Arachis duranensis showed transport activity for the common precursors of flavonoids, stilbenoids, and ubiquinone. Accordingly, AdSLC25A44 and its human orthologue HsSLC25A44 elevated the production of para-coumaric, 4-aminobenzoic, and 4-hydroxybenzoic acids in Saccharomyces cerevisiae strains designed to produce para-coumaric acid via different pathways. Moreover, the engineered SLC25 subfamily specific signature, i.e., AdSLC25A44^LWW206IQF, had a stronger effect on para-coumaric acid secretion than the native variant. Importantly, the aerobic growth-rate of S. cerevisiae was significantly higher when expressing the AdSLC25A44, HsSLC25A44, or AdSLC25A44^LWW206IQF. These results suggest that SLC25A44 is an essential mitochondrion-ER-nucleus zone transporter associated with metabolism of secondary metabolites and energy.

We put forward a co-axial pump(optical)-probe(X-rays) experimental concept and show performance of the optical component. A Bessel beam generator with a central 100 micrometers-diameter hole (on the optical axis) was fabricated using femtosecond (fs) laser structuring inside a silica plate. This flat-axicon optical element produces a needle-like axial intensity distribution which can be used for the optical pump pulse. The fs-X-ray free electron laser (X-FEL) beam of sub-1 micrometer diameter can be introduced through the central hole along the optical axis onto a target as a probe. Different realisations of optical pump are discussed. Such optical elements facilitate alignment of ultra-short fs-pulses in space and time and can be used in light-matter interaction experiments at extreme energy densities on the surface and in the volume of targets. Full advantage of ultra-short 10 fs X-FEL probe pulses with fs-pump(optical) opens an unexplored temporal dimension of phase transitions and the fastest laser-induced rates of material heating and quenching. A wider field of applications of fs-laser-enabled structuring of materials and design of specific optical elements for astrophotonics is presented.

The radiosensitivity of biological systems is strongly affected by the system oxygenation. On the nanoscopic scale and molecular level, this effect is considered to be strongly related to the indirect damage of radiation. Even though particle track radiolysis has been the object of several studies, still little is known about the nanoscopic impact of target oxygenation on the radical yields. We present here an extension of the chemical module of the Monte Carlo particle track structure code TRAX, taking into account the presence of dissolved molecular oxygen in the target material. The impact of the target oxygenation level on the chemical track evolution and the yields of all the relevant chemical species is studied in water under different irradiation conditions: different linear energy transfer (LET) values, different oxygenation levels, and different particle types. Especially for low LET radiation, a large production of two highly toxic species (HO₂^• and O₂^•− ), which are not produced in anoxic conditions, is predicted and quantified in oxygenated solutions. The remarkable correlation between the HO₂^• and O₂^•− production yield and the oxygen enhancement ratio observed in biological systems suggests a direct or indirect involvement of HO₂^• and O₂^•− in the oxygen sensitization effect. The results are in agreement with available experimental data and previous computational approaches. An analysis of the oxygen depletion rate in different radiation conditions is also reported.

We study the performance of a classical and quantum magnetic Otto cycle with a quantum dot as a working substance using the Fock-Darwin model with the inclusion of the Zeeman interaction. Modulating an external/perpendicular magnetic field, we found in the classical approach an oscillating behavior in the total work that is not perceptible under the quantum formulation. Also, we compare the work and efficiency of this system for different regions of the Entropy, $S(T,B)$, diagram where we found that the quantum version of this engine always shows a reduced performance in comparison to his classical counterpart.

CC chemokine receptor 6 (CCR6) is a member of the G protein-coupled receptor (GPCR) family that is highly expressed in B lymphocytes, effector and memory T cells, regulatory T cells, and immature dendritic cells. CCR6 has been revealed to have important functions in many pathological conditions, such as cancer, intestinal bowel disease, psoriasis, and autoimmune diseases. The only CCR6 chemokine ligand, CC motif chemokine ligand 20 (CCL20), is also involved in pathogenesis by interacting with CCR6. The CCL20/CCR6 axis is drawing attention as an attractive therapeutic target for various diseases. In this study, we developed novel monoclonal antibodies (mAbs) against human CCR6 (hCCR6) using the peptide immunization method, which are applicable to flow cytometry and immunohistochemistry. The established anti-hCCR6 mAb, clone C6Mab-19 (mouse IgG1, kappa), reacted with hCCR6-overexpressed Chinese hamster ovary-K1 (CHO/hCCR6), HepG2 (human liver carcinoma), and HuH-7 (human differentiated hepatoma) cells in flow cytometry. The dissociation constant (KD) of C6Mab-19 was determined as 3.0 × 10−10 M for CHO/hCCR6, 6.9 × 10−10 M for HepG2, and 1.8 × 10−10 M for HuH-7. Thus, C6Mab-19 could bind to exogenously and endogenously expressed hCCR6 with extremely high affinity. Furthermore, C6Mab-19 could stain formalin-fixed paraffin-embedded lymph node tissues from a patient with non-Hodgkin lymphoma by immunohistochemistry. Therefore, C6Mab-19 is suitable for detecting hCCR6-expressing cells and tissues, and could be useful for pathological analysis and diagnosis.

Myelodysplastic syndromes (MDS) are diseases that occur when blood-producing cells in the bone marrow are damaged; such damage can affect one or more types of blood cells. Common types of MDS are refractory anemia with ring sideroblasts and refractory anemia with excess blasts (MDS-RS and MDS-EB, respectively). This work analyzed the proteomics of the medullary plasma of 10 patients with MDS-RS and MDS-EB compared to healthy control people. Overexpressed proteins that may be potential candidates for biological markers for the evaluation, study, and diagnosis of these diseases have been identified. These samples were subjected to immunodepleting, concentrated, and digested for further analysis by mass spectrometry. The ratios between selected groups and healthy people were calculated. Seven overexpressed proteins in both syndromes were identified as potential biomarker candidates: vitronectin (VTN), (2) fibrinogen (FGA), (3) pregnancy zone protein (PZP), (4) kininogen (KNG1), (5) immunoglobulin lambda chain (IGLL1), (6) complement factor C4b, and (7) hemopexin (HPX). A modified affinity chromatographic column with lectin frutalin (FTL) was used for non-depleted samples. Immunoglobulin M (IgM) was expressed in the samples from both syndromes. Surprisingly, IgM from patients with syndromes was over retained on the frutalin (FTL) column when compared with the control group. We further hypothesized that over retention of this protein by the FTL is due to the presence of α-galactosidic residues in the IgM of MDS-RS and MDS-EB patients. Differential recognition of proteins on non-depleted samples from the use of FTL appears to be a powerful tool for proteomic analysis.