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Relative Binding Free Energy Calculations Applied to Protein Homology Models
A significant challenge and potential high-value application of computer-aided drug design is the accurate prediction of protein–ligand binding affinities. Free energy perturbation (FEP) using molecular dynamics (MD) sampling is among the most suitable approaches to achieve accurate binding free ene...
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| Publicado en: | J Chem Inf Model |
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| Main Authors: | , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
2016
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5777225/ https://ncbi.nlm.nih.gov/pubmed/28024402 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.6b00362 |
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