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Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation

[Image: see text] A Gaussian accelerated molecular dynamics (GaMD) approach for simultaneous enhanced sampling and free energy calculation of biomolecules is presented. By constructing a boost potential that follows Gaussian distribution, accurate reweighting of the GaMD simulations is achieved usin...

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Detalles Bibliográficos
Autores principales:	Miao, Yinglong, Feher, Victoria A., McCammon, J. Andrew
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2015
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4535365/ https://www.ncbi.nlm.nih.gov/pubmed/26300708 http://dx.doi.org/10.1021/acs.jctc.5b00436

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