Coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics

Journal of Computational Chemistry

Volumn 24, Issue 3, 2003, Pages 368-378

  Koca, Jaroslav ^a   Zhan, Chang Guo ^a   Rittenhouse, Robert C ^a   Ornstein, Rick L ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

Coordination number of zinc ion; Molecular dynamics; Phosphotriesterase; Quantum mechanics; Zinc containing enzyme

Indexed keywords

ARYLDIALKYLPHOSPHATASE; ESTERASE; ZINC;

ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; ELECTRICITY; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

ARYLDIALKYLPHOSPHATASE; BINDING SITES; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; ELECTROSTATICS; ESTERASES; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; THERMODYNAMICS; ZINC;

CHARGE TRANSFER; CRYSTAL STRUCTURE; MOLECULAR DYNAMICS; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; PROTEINS; QUANTUM THEORY; SUBSTRATES; THERMODYNAMICS; X RAY ANALYSIS;

COORDINATION NUMBERS;

ZINC;

EID: 0037328259     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10217     Document Type: Article

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