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Generating reservoir conformations for replica exchange through the use of the conformational space annealing method

Temperature replica exchange molecular dynamics (T-REM) has been successfully used to improve the conformational search for model peptides and small proteins. However, for larger and more complicated systems, the use of T-REM is computationally intensive since the complexity of the free energy lands...

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Detalhes bibliográficos
Main Authors: Okur, Asim, Miller, Benjamin T., Joo, Keehyoung, Lee, Jooyoung, Brooks, Bernard R.
Formato: Artigo
Idioma:Inglês
Publicado em: 2013
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3621806/
https://ncbi.nlm.nih.gov/pubmed/23585739
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct300996m
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