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...

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Detalles Bibliográficos
Autores principales: Li, Yuchen, Cong, Yalong, Feng, Guoqiang, Zhong, Susu, Zhang, John Z. H., Sun, Huiyong, Duan, Lili
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Crystallographic Association 2018
Materias:
ARTICLES
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

Internet

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

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