An international team led by Einstein Professor Cecilia Clementi in the Department of Physics at Freie Universität Berlin has introduced CGSchNet, a machine-learned coarse-grained (CG) model that can ...

The chains of amino acids that make up proteins are critical to every form of life. The complex ways that these proteins fold and interact has fascinated researchers for decades. Exactly how a protein ...

In a study published in PNAS, a research team developed a new reinforcement learning-based enhanced sampling method called Adaptive Collective Variables Generator (Adaptive CVgen), which has been ...

John Jumper (S.M. ’12, Ph.D. ’17) was awarded the Nobel Prize in Chemistry in 2024 for his contributions to the development of AlphaFold, an AI model that revolutionized protein structure prediction.

For those outside the chemistry cognoscenti, the announcement might have seemed little more than researchers patting each other on the back. But the question of protein folding had plagued scientists ...

Recently identified and long-lasting type of protein misfolding — non-native entanglements — observed in all-atom protein folding simulations. Representative misfolded conformations of the small ...

When a protein folds, its string of amino acids wiggles and jiggles through countless conformations before it forms a fully folded, functional protein. This rapid and complex process is hard to ...