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Effects of system net charge and electrostatic truncation on all-atom constant pH molecular dynamics ()

Constant pH molecular dynamics offers a means to rigorously study the effects of solution pH on dynamical processes. Here we address two critical questions arising from the most recent developments of the all-atom continuous constant pH molecular dynamics (CpHMD) method: 1) What is the effect of spa...

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Detalhes bibliográficos
Main Authors: Chen, Wei, Shen, Jana K.
Formato: Artigo
Idioma:Inglês
Publicado em: 2014
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4165709/
https://ncbi.nlm.nih.gov/pubmed/25142416
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23713
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