Exploring the Reasons for Decrease in Binding Affinity of HIV-2 Against HIV-1 Protease Complex Using Interaction Entropy Under Polarized Force Field

Exploring the Reasons for Decrease in Binding Affinity of HIV-2 Against HIV-1 Protease Complex Using Interaction Entropy Under Polarized Force Field

In this study, the differences of binding patterns between two type HIV (HIV-1 and HIV-2) protease and two inhibitors (darunavir and amprenavir) are analyzed and compared using the newly developed interaction entropy (IE) method for the entropy change calculation combined with the polarized force fi...

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Bibliographic Details
Main Authors: Yalong Cong, Yuchen Li, Kun Jin, Susu Zhong, John Z. H. Zhang, Hao Li, Lili Duan
Format: Article
Language:English
Published: Frontiers Media S.A. 2018-08-01
Series:Frontiers in Chemistry
Subjects:
molecular dynamics simulations
binding free energy calculation
polarized force field
HIV protease
interaction entropy
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2018.00380/full

Internet

https://www.frontiersin.org/article/10.3389/fchem.2018.00380/full

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