Geometry optimization and transition state search in enzymes: Different options in the microiterative method

International Journal of Quantum Chemistry

Volumn 98, Issue 4, 2004, Pages 367-377

  Prat Resina, Xavier ^a   Bofill, Josep Maria ^b   González Lafont, Àngels ^a   Lluch, José M ^a  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

Enzyme catalysis; Mandelate Racemase reaction mechanisms; Microiterative method; QM MM transition state structures; Second derivatives direct optimization method

Indexed keywords

ALGORITHMS; CATALYSIS; GEOMETRY; ITERATIVE METHODS; OPTIMIZATION; POTENTIAL ENERGY; PROTONS; VECTORS;

ENZYME CATALYSIS; MICROITERATIVE METHODS; SECOND DERIVATIVES; TRANSITION STATE SEARCH;

ENZYMES;

EID: 2442562626     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20072     Document Type: Conference Paper

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