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 ...

Protein hydrophobicity is a fundamental driver of protein folding dynamics, underpinning the formation of a central hydrophobic core that stabilises the three-dimensional structure amid an aqueous ...

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 ...

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 ...

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 paper describing the research, which used a combination of computer simulations and refolding experiments to describe the folding kinetics of a protein called phosphoglycerate kinase (PGK), appeared ...

CGSchNet, a fast machine-learned model, simulates proteins with high accuracy, enabling drug discovery and protein engineering for cancer treatment. Operating significantly faster than traditional all ...

Edited by: James Kling K.A. Dill, S. Bromberg, K.Z. Yue, K.M. Fiebig, D.P. Yee, P.D. Thomas, H.S. Chan, "Principles of protein-folding-a perspective from simple exact ...

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 ...