Accelerating Solvent Dynamics with Replica Exchange for Improved Free Energy Sampling

[Image: see text] Molecular reactions in solution typically involve solvent exchange; for example, a surface must partly desolvate for a molecule to adsorb onto it. When these reactions are simulated, slow solvent dynamics can limit the sampling of configurations and reduce the accuracy of free ener...

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Detalles Bibliográficos
Autores principales: Darkins, Robert, Duffy, Dorothy M., Ford, Ian J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10653078/
https://www.ncbi.nlm.nih.gov/pubmed/37864561
http://dx.doi.org/10.1021/acs.jctc.3c00786

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10653078/
https://www.ncbi.nlm.nih.gov/pubmed/37864561
http://dx.doi.org/10.1021/acs.jctc.3c00786

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