WEST LAFAYETTE, Ind. - A simulation of electrical current moving through a futuristic electronic transistor has been modeled atom-by-atom in less than 15 minutes by Purdue University researchers. The ...

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 ...

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 ...

LOS ALAMOS, N.M., April 22, 2019--Researchers at Los Alamos National Laboratory have created the largest simulation to date of an entire gene of DNA, a feat that required one billion atoms to model ...

Hybrid materials made of magnets and superconductors give rise to fascinating quantum phenomena, which are so sensitive that ...

Hybrid methods that combine quantum mechanics (QM) and molecular mechanics (MM) can be applied to studies of reaction mechanisms in locations ranging from active sites of small enzymes to multiple ...

Researchers at Los Alamos National Laboratory have created the largest simulation to date of an entire gene of DNA, a feat that required one billion atoms to model and will help researchers to better ...

A coronavirus envelope all-atom computer model is being developed. The coronavirus model builds on success of all-atom infuenza virus simulations. Molecular dynamics simulations for the coronavirus ...