Argonne National Laboratory is using its exascale supercomputers and artificial intelligence to simulate how carbon behaves ...

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 ...

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 ...

A single atom has performed the first full quantum simulations of how certain molecules react to light. The researchers who carried out the feat say that their minimalistic approach could dramatically ...

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 ...