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 ...

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.

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 ...