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All-atom Continuous Constant pH Molecular Dynamics With Particle Mesh Ewald and Titratable Water

Development of a pH stat to properly control solution pH in biomolecular simulations has been a long-standing goal in the community. Towards this goal recent years have witnessed the emergence of the so-called constant pH molecular dynamics methods. However, the accuracy and generality of these meth...

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Detalhes bibliográficos
Publicado no:J Chem Theory Comput
Main Authors: Huang, Yandong, Chen, Wei, Wallace, Jason A., Shen, Jana
Formato: Artigo
Idioma:Inglês
Publicado em: 2016
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5713900/
https://ncbi.nlm.nih.gov/pubmed/27709966
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.6b00552
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