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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Autores principales:	Qinfang Sun, Ronald M. Levy, Karen A. Kirby, Zhengqiang Wang, Stefan G. Sarafianos, Nanjie Deng
Formato:	Artigo
Lenguaje:	Inglês
Publicado:	MDPI AG 2021-05-01
Colección:	Viruses
Materias:	HIV-1 capsid drug resistance mutation free energy simulation molecular dynamics protein reorganization
Acceso en línea:	https://www.mdpi.com/1999-4915/13/5/920
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