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