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Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with α and α+β Proteins

The replica exchange (RE) method is increasingly used to improve sampling in molecular dynamics (MD) simulations of biomolecular systems. Recently, we implemented the united-residue UNRES force field for mesoscopic MD. Initial results from UNRES MD simulations show that we are able to simulate foldi...

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Detalhes bibliográficos
Main Authors: Czaplewski, Cezary, Kalinowski, Sebastian, Liwo, Adam, Scheraga, Harold A.
Formato: Artigo
Idioma:Inglês
Publicado em: 2009
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2790289/
https://ncbi.nlm.nih.gov/pubmed/20161452
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct800397z
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