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How To Deal with Multiple Binding Poses in Alchemical Relative Protein–Ligand Binding Free Energy Calculations
[Image: see text] Recent advances in improved force fields and sampling methods have made it possible for the accurate calculation of protein–ligand binding free energies. Alchemical free energy perturbation (FEP) using an explicit solvent model is one of the most rigorous methods to calculate relat...
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| Pubblicato in: | J Chem Theory Comput |
|---|---|
| Autori principali: | , , , , , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
American
Chemical Society
2015
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| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4462751/ https://ncbi.nlm.nih.gov/pubmed/26085821 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00214 |
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