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 ...

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 ...

Protein folding is a critical process by which linear chains of amino acids adopt specific three‐dimensional conformations essential for biological function. In recent years, studies have increasingly ...

Most parts of living organisms come packaged with ribbons. The ribbons are proteins-chains of amino acids that must fold into three-dimensional structures to work properly. But when for any reason the ...

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.

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 ...

"A protein must fold properly to become an enzyme or signaling molecule or whatever its function may be - all the many things that proteins do in our bodies," said University of Illinois ...

New computer simulations that model every atom of a protein as it folds into its final three-dimensional form support the existence of a recently identified type of protein misfolding. Proteins must ...

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 ...