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Characterization of the Three-Dimensional Free Energy Manifold for the Uracil Ribonucleoside from Asynchronous Replica Exchange Simulations

Replica exchange molecular dynamics has emerged as a powerful tool for efficiently sampling free energy landscapes for conformational and chemical transitions. However, daunting challenges remain in efficiently getting such simulations to scale to the very large number of replicas required to addres...

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Detalhes bibliográficos
Publicado no:J Chem Theory Comput
Main Authors: Radak, Brian K., Romanus, Melissa, Lee, Tai-Sung, Chen, Haoyuan, Huang, Ming, Treikalis, Antons, Balasubramanian, Vivekanandan, Jha, Shantenu, York, Darrin M.
Formato: Artigo
Idioma:Inglês
Publicado em: 2015
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4745604/
https://ncbi.nlm.nih.gov/pubmed/26580900
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct500776j
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