The impact of interior dielectric constant and entropic change on HIV-1 complex binding free energy prediction

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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Bibliographic Details
Main Authors: Yuchen Li, Yalong Cong, Guoqiang Feng, Susu Zhong, John Z. H. Zhang, Huiyong Sun, Lili Duan
Format: Article
Language:English
Published: AIP Publishing LLC and ACA 2018-11-01
Series:Structural Dynamics
Online Access:http://dx.doi.org/10.1063/1.5058172

Internet

http://dx.doi.org/10.1063/1.5058172

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