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Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems

An increasingly important endeavor is to develop computational strategies that enable molecular dynamics (MD) simulations of biomolecular systems with spontaneous changes in protonation states under conditions of constant pH. The present work describes our efforts to implement the powerful constant-...

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Détails bibliographiques
Publié dans:J Chem Theory Comput
Auteurs principaux: Radak, Brian K., Chipot, Christophe, Suh, Donghyuk, Jo, Sunhwan, Jiang, Wei, Phillips, James C., Schulten, Klaus, Roux, Benoît
Format: Artigo
Langue:Inglês
Publié: 2017
Sujets:
Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC5726918/
https://ncbi.nlm.nih.gov/pubmed/29111720
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00875
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