Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel Ab initio computations

Journal of Computational Chemistry

Volumn 26, Issue 11, 2005, Pages 1113-1130

  Gresh, Nohad ^a   Piquemal, Jean Philip ^b   Krauss, Morris ^b  

^a CNRS   (France)

^b UNIVERSITY OF MARYLAND BIOTECHNOLOGY INSTITUTE   (United States)

Author keywords

Ab initio computations; Energy decomposition; Intermolecular interactions; Metalloprotein binding sites; Polarizable molecular mechanics; Zn(II) cation

Indexed keywords

AB INITIO COMPUTATIONS; ENERGY DECOMPOSITION; INTERMOLECULAR INTERACTIONS; METALLOPROTEIN BINDING SITES; POLARIZABLE MOLECULAR MECHANICS; ZN(II) CATION;

CHARGE TRANSFER; COMPUTER SOFTWARE; ERROR ANALYSIS; MOLECULAR BIOLOGY; MOLECULAR DYNAMICS; PROTEINS; ZINC COMPOUNDS;

COMPLEXATION;

BETA LACTAMASE; METALLOPROTEIN; ORGANOMETALLIC COMPOUND; ZINC;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; CONFORMATION; MATHEMATICAL COMPUTING; THERMODYNAMICS;

BETA-LACTAMASES; MATHEMATICAL COMPUTING; METALLOPROTEINS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; ORGANOMETALLIC COMPOUNDS; THERMODYNAMICS; ZINC;

EID: 22844446113     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20244     Document Type: Article

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