Effects of the protonation state in the interaction of an HIV-1 reverse transcriptase (RT) amino acid, Lys101, and a non nucleoside RT inhibitor, GW420867X

Journal of Molecular Modeling

Volumn 20, Issue 7, 2014, Pages

  Galembeck, Sérgio E ^a   Bickelhaupt, F Matthias ^b,c   Fonseca Guerra, Célia ^b   Galembeck, Eduardo ^d  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

^b VU UNIVERSITY AMSTERDAM   (Netherlands)

^c RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

^d UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

AIDS; EDA; HIV 1; NBO; NCI; NNRTI; QTAIM

Indexed keywords

LYSINE; OPAVIRALINE; RNA DIRECTED DNA POLYMERASE; ANTI HUMAN IMMUNODEFICIENCY VIRUS AGENT; LIGAND; PROTEIN BINDING; QUINOXALINE DERIVATIVE; REVERSE TRANSCRIPTASE, HUMAN IMMUNODEFICIENCY VIRUS 1; RNA DIRECTED DNA POLYMERASE INHIBITOR;

ARTICLE; COMPLEX FORMATION; COVALENT BOND; DENSITY FUNCTIONAL THEORY; DISPERSION; DRUG PROTEIN BINDING; HUMAN IMMUNODEFICIENCY VIRUS 1; HYDROGEN BOND; PRIORITY JOURNAL; PROTON TRANSPORT; QUANTUM MECHANICS; QUANTUM THEORY; TAUTOMERIZATION; ANTAGONISTS AND INHIBITORS; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; METABOLISM; MOLECULAR DOCKING; PH; PROTEIN CONFORMATION;

HUMAN IMMUNODEFICIENCY VIRUS 1;

ANTI-HIV AGENTS; BINDING SITES; ELECTRONS; HIV REVERSE TRANSCRIPTASE; HYDROGEN-ION CONCENTRATION; LIGANDS; LYSINE; MOLECULAR DOCKING SIMULATION; MOLECULAR STRUCTURE; PROTEIN BINDING; PROTEIN CONFORMATION; QUANTUM THEORY; QUINOXALINES; REVERSE TRANSCRIPTASE INHIBITORS;

EID: 84902938123     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-014-2332-3     Document Type: Article

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