AI Breakthroughs
ESMDynamic reads contact kinetics from a protein sequence alone
By Arjun
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11 Aug 10:09 AM
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Via Nature Communications
University of Illinois researchers report ESMDynamic in Nature Communications, predicting residue contact dynamics from sequence instead of a static fold. Built on ESMFold and trained on structure ensembles plus molecular dynamics, it outputs dynamic contact probabilities, occupancy, and coarse contact kinetics across temperatures. On mdCATH and ATLAS it matched or beat ensemble generators such as AlphaFlow at far lower compute, with maps released for more than 18,000 human proteins. Why it matters: dynamics often decide function and drugability. Caveat: sequence-only forecasts still need wet-lab or simulation checks before design use.
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