Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues

Bioorganic and Medicinal Chemistry

Volumn 15, Issue 11, 2007, Pages 3818-3824

  Alves, Cláudio N ^a   Martí, Sergio ^b   Castillo, Raquel ^b   Andrés, Juan ^b   Moliner, Vicent ^b   Tuñón, Iñaki ^c   Silla, Estanislao ^b,c  

^a FEDERAL UNIVERSITY OF PARÁ   (Brazil)

^b UNIVERSITAT JAUME I   (Spain)

^c UNIVERSITY OF VALENCIA   (Spain)

Author keywords

Binding energy; BLYP MM; DFT; HIV 1; Molecular dynamics (MD); Quantum mechanical molecular mechanical (QM MM); S 1360

Indexed keywords

1 [5 (4 FLUOROBENZYL) 2 FURYL] 3 (1,2,4 TRIAZOL 3 YL) 1,3 PROPANEDIONE; 4 [1 (4 FLUOROBENZYL) 2 PYRROLYL] 2,4 DIOXOBUTYRIC ACID; INTEGRASE; INTEGRASE INHIBITOR; LYSINE; MAGNESIUM ION;

ANTIVIRAL ACTIVITY; ARTICLE; BINDING KINETICS; COMPLEX FORMATION; DRUG BINDING; HUMAN IMMUNODEFICIENCY VIRUS 1; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MECHANICS; QUANTUM MECHANICS; SIMULATION;

AMINO ACID SEQUENCE; AMINO ACID SUBSTITUTION; CRYSTALLOGRAPHY, X-RAY; FURANS; HIV INTEGRASE; HIV INTEGRASE INHIBITORS; HUMANS; LYSINE; MAGNESIUM; MODELS, CHEMICAL; PROPANE; PROTEIN CONFORMATION; PYRROLES; STRUCTURE-ACTIVITY RELATIONSHIP; TRIAZOLES;

HUMAN IMMUNODEFICIENCY VIRUS 1;

EID: 34247359998     PISSN: 09680896     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmc.2007.03.027     Document Type: Article

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