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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical
Society
2020
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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 |