Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations

Journal of Chemical Physics

Volumn 121, Issue 1, 2004, Pages 89-100

  Lu, Zhenyu ^a   Yang, Weitao ^a  

^a DUKE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROSTATIC INTERACTIONS; MOLECULAR MECHANICAL (MM) POTENTIAL; POTENTIAL ENERGY SURFACES; REACTION PATH POTENTIAL;

CATALYSIS; COMPUTER SIMULATION; DEGREES OF FREEDOM (MECHANICS); ELECTROSTATICS; ENZYME KINETICS; ENZYMES; HAMILTONIANS; MATHEMATICAL MODELS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; STATISTICAL MECHANICS;

MOLECULAR DYNAMICS;

TRIOSEPHOSPHATE ISOMERASE;

ARTICLE; BINDING SITE; BIOMECHANICS; CHEMISTRY; ELECTRICITY; ELECTRON; MATHEMATICAL COMPUTING; METABOLISM; QUANTUM THEORY; STATISTICAL MODEL; THERMODYNAMICS;

BINDING SITES; BIOMECHANICS; ELECTRONS; ELECTROSTATICS; MATHEMATICAL COMPUTING; MODELS, STATISTICAL; QUANTUM THEORY; THERMODYNAMICS; TRIOSE-PHOSPHATE ISOMERASE;

EID: 3142736515     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1757436     Document Type: Article

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