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Protein-Ligand Electrostatic Binding Free Energies From Explicit and Implicit Solvation
Accurate yet efficient computational models of solvent environment are central for most calculations that rely on atomistic modeling, such as prediction of protein-ligand binding affinities. In this study, we evaluate the accuracy of a recently developed generalized Born implicit solvent model, GBNS...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2015
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5217485/ https://ncbi.nlm.nih.gov/pubmed/26575935 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00483 |
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