Structure-based design of carbon nanotubes as HIV-1 protease inhibitors: Atomistic and coarse-grained simulations

Journal of Molecular Graphics and Modelling

Volumn 29, Issue 2, 2010, Pages 171-177

  Cheng, Yuan ^a   Li, Dechang ^b   Ji, Baohua ^c   Shi, Xinghua ^d   Gao, Huajian ^d  

^a INSTITUTE OF HIGH PERFORMANCE COMPUTING   (Singapore)

^b TSINGHUA UNIVERSITY   (China)

^c BEIJING INSTITUTE OF TECHNOLOGY   (China)

^d Brown University   (United States)

Author keywords

Atomistic model; Carbon nanotubes; Coarse grained model; HIV 1 protease; Molecular dynamics

Indexed keywords

ACTIVE FLAPS; ACTIVE SITE; ATOMISTIC MODELS; BIOMEDICAL APPLICATIONS; COARSE GRAINED MODELS; COARSE-GRAINED; DYNAMIC BEHAVIORS; DYNAMIC PROCESS; HIV-1 PROTEASE; HIV-1 PROTEASE INHIBITORS; MOLECULAR DYNAMICS CALCULATION; OPTIMAL INTERACTIONS; STRUCTURE-BASED DESIGNS; UNBOUND STATE;

BINDING ENERGY; MOLECULAR DYNAMICS; STRUCTURAL DESIGN; STRUCTURAL OPTIMIZATION;

CARBON NANOTUBES;

CARBON NANOTUBE; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE INHIBITOR; PROTEINASE; VIRUS ENZYME;

ARTICLE; BINDING SITE; DRUG BINDING; DRUG DESIGN; ENZYME ACTIVITY; ENZYME BINDING; ENZYME INHIBITION; HUMAN IMMUNODEFICIENCY VIRUS 1; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MODEL; PRIORITY JOURNAL; SIMULATION;

BINDING SITES; DRUG DESIGN; HIV PROTEASE; HIV PROTEASE INHIBITORS; LIGANDS; MOLECULAR DYNAMICS SIMULATION; NANOTUBES, CARBON; PARTICLE SIZE; THERMODYNAMICS;

HUMAN IMMUNODEFICIENCY VIRUS 1;

EID: 77956295819     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2010.05.009     Document Type: Article

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