Use of multistate Bennett acceptance ratio method for free-energy calculations from enhanced sampling and free-energy perturbation

Multistate Bennett acceptance ratio (MBAR) works as a method to analyze molecular dynamics (MD) simulation data after the simulations have been finished. It is widely used to estimate free-energy changes between different states and averaged properties at the states of interest. MBAR allows us to tr...

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Detalles Bibliográficos
Autores principales: Matsunaga, Yasuhiro, Kamiya, Motoshi, Oshima, Hiraku, Jung, Jaewoon, Ito, Shingo, Sugita, Yuji
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2022
Materias:
Review
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9842838/
https://www.ncbi.nlm.nih.gov/pubmed/36659993
http://dx.doi.org/10.1007/s12551-022-01030-9

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9842838/
https://www.ncbi.nlm.nih.gov/pubmed/36659993
http://dx.doi.org/10.1007/s12551-022-01030-9

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