Ligand-receptor affinities computed by an adapted linear interaction model for continuum electrostatics and by protein conformational averaging

Journal of Chemical Information and Modeling

Volumn 54, Issue 8, 2014, Pages 2309-2319

  Nunes Alves, Ariane ^a   Arantes, Guilherme Menegon ^a  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; FREE ENERGY; LIGANDS; MOLECULES; PROTEINS;

ACCURATE CALCULATIONS; BINDING FREE ENERGY; COMPUTATIONALLY EFFICIENT; CONFORMATIONAL ENSEMBLE; ENERGY DISCRIMINATIONS; INTERACTION ENERGIES; SMALL-MOLECULE BINDINGS; STRUCTURAL REPRESENTATION;

BINDING ENERGY;

LIGAND; LYSOZYME; PROTEIN BINDING; REVERSE TRANSCRIPTASE, HUMAN IMMUNODEFICIENCY VIRUS 1; RNA DIRECTED DNA POLYMERASE; TARGET OF RAPAMYCIN KINASE;

BINDING SITE; CHEMISTRY; ENTEROBACTERIA PHAGE T4; ENZYMOLOGY; HUMAN; HUMAN IMMUNODEFICIENCY VIRUS 1; MOLECULAR DYNAMICS; PROTEIN SECONDARY STRUCTURE; PROTEIN TERTIARY STRUCTURE; STATIC ELECTRICITY; STATISTICAL MODEL; STATISTICS AND NUMERICAL DATA; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS;

BACTERIOPHAGE T4; BINDING SITES; HIV REVERSE TRANSCRIPTASE; HIV-1; HUMANS; LIGANDS; LINEAR MODELS; MOLECULAR DYNAMICS SIMULATION; MURAMIDASE; PROTEIN BINDING; PROTEIN STRUCTURE, SECONDARY; PROTEIN STRUCTURE, TERTIARY; STATIC ELECTRICITY; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS; TOR SERINE-THREONINE KINASES;

EID: 84906539667     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci500301s     Document Type: Article

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