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Replica Exchange with Solute Tempering: Efficiency in Large Scale Systems

We apply the recently developed replica exchange with solute tempering (REST) to three large solvated peptide systems: an α-helix, a β-hairpin, and a TrpCage, with these peptides defined as the “central group”. We find that our original implementation of REST is not always more efficient than the re...

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Detalhes bibliográficos
Main Authors: Huang, Xuhui, Hagen, Morten, Kim, Byungchan, Friesner, Richard A., Zhou, Ruhong, Berne, B. J.
Formato: Artigo
Idioma:Inglês
Publicado em: 2007
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2744475/
https://ncbi.nlm.nih.gov/pubmed/17439169
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp068826w
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