Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects

Deep-HP is a scalable extension of the Tinker-HP multi-GPU molecular dynamics (MD) package enabling the use of Pytorch/TensorFlow Deep Neural Network (DNN) models. Deep-HP increases DNNs' MD capabilities by orders of magnitude offering access to ns simulations for 100k-atom biosystems while off...

Descripción completa

Detalles Bibliográficos
Autores principales: Jaffrelot Inizan, Théo, Plé, Thomas, Adjoua, Olivier, Ren, Pengyu, Gökcan, Hatice, Isayev, Olexandr, Lagardère, Louis, Piquemal, Jean-Philip
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10208042/
https://www.ncbi.nlm.nih.gov/pubmed/37234902
http://dx.doi.org/10.1039/d2sc04815a

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10208042/
https://www.ncbi.nlm.nih.gov/pubmed/37234902
http://dx.doi.org/10.1039/d2sc04815a

Ejemplares similares