Binding of single walled carbon nanotube to WT and mutant HIV-1 proteases: Analysis of flap dynamics and binding mechanism

Journal of Molecular Graphics and Modelling

Volumn 38, Issue , 2012, Pages 430-445

  Meher, Biswa Ranjan ^a   Wang, Yixuan ^a  

^a ALBANY STATE UNIVERSITY   (United States)

Author keywords

Binding energy; Flap dynamics; HIV 1 protease inhibitor; MM PBSA; Molecular dynamics; Single walled carbon nanotube (SWCNT)

Indexed keywords

ACTIVE REGIONS; ACTIVE SITE; BINDING AFFINITIES; BINDING FREE ENERGY; BINDING MECHANISMS; BINDING STRENGTH; CONFORMATIONAL DYNAMICS; DRUG RESISTANCE; HIV-1 PROTEASE; HIV-1 PROTEASE INHIBITORS; MD SIMULATION; MM-PBSA; WILD TYPES;

BINDING ENERGY; MOLECULAR DYNAMICS; SINGLE-WALLED CARBON NANOTUBES (SWCN);

COMPLEXATION;

CARBON NANOTUBE; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE; SINGLE WALLED NANOTUBE;

ARTICLE; ATOM; BINDING AFFINITY; CALCULATION; DYNAMICS; MOLECULAR DYNAMICS; MUTANT; MUTATION; PRIORITY JOURNAL; SIMULATION; WILD TYPE;

BINDING SITES; DRUG RESISTANCE, VIRAL; HIV PROTEASE; HIV PROTEASE INHIBITORS; HIV-1; HUMANS; KINETICS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; MUTATION; NANOTUBES, CARBON; PROTEIN BINDING; PROTEIN INTERACTION DOMAINS AND MOTIFS; PROTEIN STRUCTURE, SECONDARY; THERMODYNAMICS;

HUMAN IMMUNODEFICIENCY VIRUS 1;

EID: 84868491550     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2012.10.001     Document Type: Article

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