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Conformational populations of ligand-sized molecules by replica exchange molecular dynamics and temperature reweighting

The use of the replica exchange (RE) molecular dynamics (MD) method for the efficient estimation of conformational populations of ligand-sized molecules in solution is investigated. We compare the computational efficiency of the traditional constant temperature MD technique to that of the parallel R...

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Bibliografiske detaljer
Main Authors: Okumura, Hisashi, Gallicchio, Emilio, Levy, Ronald M.
Format: Artigo
Sprog:Inglês
Udgivet: 2010
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC2848294/
https://ncbi.nlm.nih.gov/pubmed/19882731
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21419
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