Constant pH Coarse-Grained Molecular Dynamics with Stochastic Charge Neutralization

[Image: see text] pH dependence abounds in biochemical systems; however, many simulation methods used to investigate these systems do not consider this property. Using a modified version of the hybrid non-equilibrium molecular dynamics (MD)/Monte Carlo algorithm, we include a stochastic charge neutr...

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Detalles Bibliográficos
Autores principales: van Teijlingen, Alexander, Swanson, Hamish W. A., Lau, King Hang Aaron, Tuttle, Tell
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9109222/
https://www.ncbi.nlm.nih.gov/pubmed/35486900
http://dx.doi.org/10.1021/acs.jpclett.2c00544

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