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 ...

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 ...

Fault-tolerant quantum simulation just got 250 times cheaper to run. QuEra Computing and Los Alamos published an architecture ...

Drug designers working on protein-level chemistry have long been blocked by a hard computational wall: classical supercomputers cannot fully model the electronic structure of large biomolecules.

MIT researchers created a technique that captures chemical arrangements across materials to improve predictions of how metal ...

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 ...

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 ...

Harvard researchers bring the accuracy, sample efficiency, and robustness of deep equivariant neural networks to the simulate 44 million atoms. This is achieved through a combination of innovative ...

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 ...