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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...
Uloženo v:
| Vydáno v: | J Chem Inf Model |
|---|---|
| Hlavní autoři: | , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
American Chemical
Society
2020
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| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7686955/ https://ncbi.nlm.nih.gov/pubmed/32492343 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.0c00456 |
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