Exploring the quantum mechanical/molecular mechanical replica path method: A pathway optimization of the chorismate to prephenate Claisen rearrangement catalyzed by chorismate mutase

Theoretical Chemistry Accounts

Volumn 109, Issue 3, 2003, Pages 140-148

  Woodcock, H Lee ^a,b   Hodošček, Milan ^c   Sherwood, Paul ^d   Lee, Yong S ^e   Schaefer III, Henry F ^b   Brooks, Bernard R ^a  

^a NATIONAL HEART LUNG AND BLOOD INSTITUTE   (United States)

^b UNIVERSITY OF GEORGIA   (United States)

^c NATIONAL INSTITUTE OF CHEMISTRY   (Slovenia)

^d DARESBURY LABORATORY   (United Kingdom)

^e NATIONAL INSTITUTES OF HEALTH   (United States)

Author keywords

Chorismate mutase; Quantum mechanical molecular mechanical; Replica path method

Indexed keywords

BACTERIAL ENZYME; CHORISMATE MUTASE; CHORISMIC ACID; PHENOL DERIVATIVE;

ATOM; BACILLUS SUBTILIS; CATALYSIS; CLAISEN REARRANGEMENT; CONFERENCE PAPER; ENTHALPY; ENZYME DEGRADATION; ENZYME ISOLATION; ENZYME MECHANISM; INTERMETHOD COMPARISON; MACROMOLECULE; MOLECULAR DYNAMICS; PROCESS MODEL; QUANTUM MECHANICS;

EID: 0038056330     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-002-0421-3     Document Type: Conference Paper

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