Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation

[Image: see text] By utilizing Graphics Processing Units, we show that constant pH molecular dynamics simulations (CpHMD) run in Generalized Born (GB) implicit solvent for long time scales can yield poor pK(a) predictions as a result of sampling unrealistic conformations. To address this shortcoming...

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Detalles Bibliográficos
Autores principales: Swails, Jason M., York, Darrin M., Roitberg, Adrian E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3985686/
https://www.ncbi.nlm.nih.gov/pubmed/24803862
http://dx.doi.org/10.1021/ct401042b

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3985686/
https://www.ncbi.nlm.nih.gov/pubmed/24803862
http://dx.doi.org/10.1021/ct401042b

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