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 ...
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New AI-powered method accelerates protein simulations and reveals complex folding dynamics
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 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 ...
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 ...
Supercomputers built using Nvidia Corp.’s most advanced platforms are leading the fight against the coronavirus pandemic, helping researchers gain more insights into the nature of the SARS-CoV-2 virus ...
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 ...
April 23 (UPI) --Scientists have for the first time created a billion-atom biomolecular simulation. Researchers designed the computer model to simulate a single DNA gene. The feat, described this ...
A team of scientists of the University of Chicago and the University of California San Diego has developed a coarse-grained (CG) model of the severe acute respiratory syndrome coronavirus 2 ...
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