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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 no: | J Chem Inf Model |
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| Main Authors: | , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2016
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| Assuntos: | |
| Acesso em linha: | 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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