Hepatitis C virus NS5B polymerase: QM/MM calculations show the important role of the internal energy in ligand binding

Journal of Physical Chemistry B

Volumn 112, Issue 10, 2008, Pages 3168-3176

  Parks, Jerry M ^a   Kondru, Rama K ^b   Hu, Hao ^a   Beratan, David N ^a   Yang, Weitao ^a  

^a DUKE UNIVERSITY   (United States)

^b ROCHE BIOSCIENCE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIOCHEMISTRY; CALCULATIONS; COMPLEXATION; LIGANDS; MOLECULAR MECHANICS; VIRUSES;

AMERICAN CHEMICAL SOCIETY (ACS); BINDING MODES; CRYSTALLOGRAPHIC STRUCTURES; HEPATITIS C VIRUS NS5B POLYMERASE; INTERNAL ENERGIES; INTRA MOLECULAR INTERACTIONS; LIGAND BINDING; MINIMUM ENERGY; PROTEIN-LIGAND COMPLEXES; PROTEIN-LIGAND SYSTEM; QM/MM CALCULATIONS;

BINDING ENERGY;

LIGAND; NS 5 PROTEIN, HEPATITIS C VIRUS; NS-5 PROTEIN, HEPATITIS C VIRUS; RNA DIRECTED RNA POLYMERASE; UNCLASSIFIED DRUG; VIRUS PROTEIN; WATER;

ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; METABOLISM; PROTEIN BINDING; X RAY CRYSTALLOGRAPHY;

BINDING SITES; CRYSTALLOGRAPHY, X-RAY; LIGANDS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEIN BINDING; RNA REPLICASE; VIRAL NONSTRUCTURAL PROTEINS; WATER;

EID: 42449130535     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp076885j     Document Type: Article

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