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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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Bibliografische gegevens
Gepubliceerd in:J Chem Theory Comput
Hoofdauteurs: Radak, Brian K., Romanus, Melissa, Lee, Tai-Sung, Chen, Haoyuan, Huang, Ming, Treikalis, Antons, Balasubramanian, Vivekanandan, Jha, Shantenu, York, Darrin M.
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: 2015
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Online toegang: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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