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Exploring Protocols to Build Reservoirs to Accelerate Temperature Replica Exchange MD Simulations

Temperature Replica Exchange Molecular Dynamics (REMD) is a widely used enhanced sampling method for accelerating biomolecular simulations. During the past two decades, several variants of REMD have been developed to further improve the rate of conformational sampling of REMD. One such variant, Rese...

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Detalhes bibliográficos
Publicado no:J Chem Theory Comput
Main Authors: Kasavajhala, Koushik, Lam, Kenneth, Simmerling, Carlos
Formato: Artigo
Idioma:Inglês
Publicado em: 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7725893/
https://ncbi.nlm.nih.gov/pubmed/33142060
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00513
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