With the continued global warming, carbon capture has turned into a highly relevant subject to our daily lives. To discover optimal materials for this purpose, we have turned to an innovative method integrating artificial intelligence (AI) and molecular simulations. Leveraging AI and machine learning, over 120,000 new candidates were generated within minutes. High-throughput screening and molecular dynamics simulations were then used to evaluate their stability and carbon capture capacity. As highlighted in a recent publication in Nature Communications, this innovative approach holds potential not only for advancing carbon capture technologies but also for addressing broader challenges in biomolecular simulations and drug design.
The Future of Biomolecular Modeling
A 2015 TCBG Symposium brought together scientists from across the Midwest to brainstorm about what's on the horizon for computational modeling. See a summary of what these experts foresee.
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TCBG and the National Strategic Computing Initiative
Now that the U.S. has a clear directive to build an exascale computer, Klaus Schulten weighs in on what this could mean for the field of computational biophysics.
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Announcements
Electron transport through peptidesTCBG members on TV newsSparing healthy microbes while using a novel antibioticTajkhorshid receives Beckman Institute Vision and Spirit Award
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Remembering Klaus Schulten
Recent Publications All Publications
- GOLEM: Automated and Robust Cryo-EM-Guided Ligand Docking with Explicit Water Molecules. J. Chem. Inf. Model., 64:5680-5690. 2024.
- Broadening access to small-molecule parameterization with the force field toolkit. J. Chem. Phys., 160:242501. 2024.
- Topological Learning Approach to Characterizing Biological Membranes. J. Chem. Inf. Model., 64:5242-5252. 2024.
- APACE: AlphaFold2 and advanced computing as a service for accelerated discovery in biophysics. PNAS, 121:e2311888121. 2024.
- Improved Highly Mobile Membrane Mimetic Model for Investigating Protein–Cholesterol Interactions. Nat. Commun., 64:4822-4834. 2024.
- A Gram-negative-selective antibiotic that spares the gut microbiome. Nat. Commun., 630:429-436. 2024.
- Beyond nothingness in the formation and functional relevance of voids in polymer films. Nat. Commun., 15:2852. 2024.
Highly Cited
Kohonen's self-organizing maps: Exploring their computational capabilities. In IEEE International Conference on Neural Networks, San Diego, California, July 24-27, 1988, volume 1, pp. 109-116, New York, 1988. The Institute of Electrical and Electronics Engineers.
Click here for other highly cited papers
Click here for other highly cited papers