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 ...

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. Subscribe to ...

An international team led by Einstein Professor Cecilia Clementi in the Department of Physics at Freie Universität Berlin introduces a breakthrough in protein simulation. The study, published in the ...

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 ...

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.

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 ...

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 ...

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 ...

Imagine trying to design a key for a lock that is constantly changing its shape. That is the exact challenge we face in modern drug discovery when dealing with intrinsically disordered proteins. For ...

WEST LAFAYETTE, Ind. — The shared culprit in a slew of diseases — cancers, neurodegenerative diseases, diabetes — is molecules our cells have made incorrectly. Think of them as proteins gone wrong.