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Toward Automated Free Energy Calculation with Accelerated Enveloping Distribution Sampling (A-EDS)

[Image: see text] Free-energy perturbation (FEP) methods are commonly used in drug design to calculate relative binding free energies of different ligands to a common host protein. Alchemical ligand transformations are usually performed in multiple steps which need to be chosen carefully to ensure s...

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Detalles Bibliográficos
Autores principales: Perthold, Jan Walther, Petrov, Dražen, Oostenbrink, Chris
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7686955/
https://www.ncbi.nlm.nih.gov/pubmed/32492343
http://dx.doi.org/10.1021/acs.jcim.0c00456