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Molecular Dynamics Free Energy Simulations Reveal the Mechanism for the Antiviral Resistance of the M66I HIV-1 Capsid Mutation

While drug resistance mutations can often be attributed to the loss of direct or solvent-mediated protein−ligand interactions in the drug-mutant complex, in this study we show that a resistance mutation for the picomolar HIV-1 capsid (CA)-targeting antiviral (GS-6207) is mainly due to the free energ...

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Principais autores: Qinfang Sun, Ronald M. Levy, Karen A. Kirby, Zhengqiang Wang, Stefan G. Sarafianos, Nanjie Deng
Format: Artigo
Sprog:Inglês
Udgivet: MDPI AG 2021-05-01
Serier:Viruses
Fag:
HIV-1 capsid
drug resistance mutation
free energy simulation
molecular dynamics
protein reorganization
Online adgang:https://www.mdpi.com/1999-4915/13/5/920
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