Multiple Molecular Dynamics Simulations and Energy Analysis Unravel the Dynamic Properties and Binding Mechanism of Mutants HIV-1 Protease with DRV and CA-p2.

Wang, Ruige; Zheng, Qingchuan

Wang, Ruige; Zheng, Qingchuan.

Affiliation

Wang R; Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun, People's Republic of China.
Zheng Q; Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun, People's Republic of China.

Microbiol Spectr ; 10(2): e0074821, 2022 04 27.

Article in En | MEDLINE | ID: mdl-35319278

Subject(s)

HIV Protease Inhibitors; HIV-1; Binding Sites; Darunavir/pharmacology; Guanidines/pharmacology; HIV Protease; HIV Protease Inhibitors/chemistry; HIV Protease Inhibitors/metabolism; HIV Protease Inhibitors/pharmacology; HIV-1/chemistry; HIV-1/genetics; Humans; Ligands; Molecular Dynamics Simulation; Mutation

Key words

HIV-1 PR; MD simulation; MM-PBSA analyses; drug resistance; solvated interaction energy analyses

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: HIV-1 / HIV Protease Inhibitors Limits: Humans Language: En Journal: Microbiol Spectr Year: 2022 Document type: Article Country of publication: United States

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