Computational studies of darunavir into HIV-1 protease and DMPC bilayer: Necessary conditions for effective binding and the role of the flaps

Journal of Chemical Information and Modeling

Volumn 52, Issue 6, 2012, Pages 1542-1558

  Leonis, Georgios ^a   Czyz̀nikowska, Z̀aneta ^b   Megariotis, Grigorios ^a,c   Reis, Heribert ^a   Papadopoulos, Manthos G ^a  

^a INSTITUTE OF BIOLOGY   (Greece)

^b WROCLAW MEDICAL UNIVERSITY   (Poland)

^c NATIONAL TECHNICAL UNIVERSITY OF ATHENS   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CONFORMATIONS; FULLERENES; HYDROGEN BONDS; LIGANDS; MOLECULAR DYNAMICS; MOLECULES; QUANTUM THEORY; VAN DER WAALS FORCES; VIRUSES;

BIOLOGICAL ACTIONS; COMPUTATIONAL STUDIES; HIV-1 PROTEASE; HUMAN IMMUNODEFICIENCY VIRUS TYPE-1; POISSON BOLTZMANN SURFACE AREAS (PBSA); QUANTUM MECHANICAL; VAN DER WAALS INTERACTIONS; WATER MOLECULE;

DISEASES;

DARUNAVIR; DIMYRISTOYLPHOSPHATIDYLCHOLINE; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE INHIBITOR; P16 PROTEASE, HUMAN IMMUNODEFICIENCY VIRUS 1; SULFONAMIDE;

ARTICLE; BINDING SITE; CHEMISTRY; HYDROGEN BOND; LIPID BILAYER; MOLECULAR DYNAMICS; PROTEIN BINDING; QUANTUM THEORY; THERMODYNAMICS;

BINDING SITES; DIMYRISTOYLPHOSPHATIDYLCHOLINE; HIV PROTEASE; HIV PROTEASE INHIBITORS; HYDROGEN BONDING; LIPID BILAYERS; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; QUANTUM THEORY; SULFONAMIDES; THERMODYNAMICS;

EID: 84862833913     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci300014z     Document Type: Article

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