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The impact of interior dielectric constant and entropic change on HIV-1 complex binding free energy prediction
At present, the calculated binding free energy obtained using the molecular mechanics/Poisson-Boltzmann (Generalized-Born) surface area (MM/PB(GB)SA) method is overestimated due to the lack of knowledge of suitable interior dielectric constants in the simulation on the interaction of Human Immunodef...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Crystallographic Association
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6404944/ https://www.ncbi.nlm.nih.gov/pubmed/30868080 http://dx.doi.org/10.1063/1.5058172 |