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Targeting Electrostatic Interactions in Accelerated Molecular Dynamics with Application to Protein Partial Unfolding

Accelerated molecular dynamics (aMD) is a promising sampling method to generate an ensemble of conformations and to explore the free energy landscape of proteins in explicit solvent. Its success resides in its ability to reduce barriers in the dihedral and the total potential energy space. However,...

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Detalhes bibliográficos
Publicado no:J Chem Theory Comput
Main Authors: Flores-Canales, Jose C., Kurnikova, Maria
Formato: Artigo
Idioma:Inglês
Publicado em: 2015
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4925148/
https://ncbi.nlm.nih.gov/pubmed/26575554
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct501090y
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