Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules

[Image: see text] Free-energy differences between pairs of end-states can be estimated based on molecular dynamics (MD) simulations using standard pathway-dependent methods such as thermodynamic integration (TI), free-energy perturbation, or Bennett’s acceptance ratio. Replica-exchange enveloping di...

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Detalles Bibliográficos
Autores principales: Rieder, Salomé R., Ries, Benjamin, Schaller, Kay, Champion, Candide, Barros, Emilia P., Hünenberger, Philippe H., Riniker, Sereina
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9241072/
https://www.ncbi.nlm.nih.gov/pubmed/35675713
http://dx.doi.org/10.1021/acs.jcim.2c00383

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9241072/
https://www.ncbi.nlm.nih.gov/pubmed/35675713
http://dx.doi.org/10.1021/acs.jcim.2c00383

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