Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology

Biochemistry

Volumn 52, Issue 16, 2013, Pages 2708-2728

  Van Der Kamp, Marc W ^a   Mulholland, Adrian J ^a  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATE METHODS; DEVELOPMENT AND APPLICATIONS; ENZYME-CATALYZED REACTIONS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR MECHANICAL METHOD; PRACTICAL PROBLEMS; QUANTUM MECHANICAL METHOD; QUANTUM MECHANICS/MOLECULAR MECHANICS;

CATALYSIS; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; MOLECULAR MODELING; QUANTUM THEORY;

ENZYMES;

ACETYLCHOLINESTERASE; BETA LACTAMASE; CHOLINESTERASE; PENICILLIN G;

ACCURACY; ALZHEIMER DISEASE; ARTICLE; CALCULATION; CATALYSIS; CATALYST; COMPUTATIONAL ENZYMOLOGY; COMPUTER AIDED DESIGN; DNA SYNTHESIS; DRUG DESIGN; DRUG RESISTANCE; DRUG TARGETING; ELECTRONICS; ENERGY TRANSFER; ENTHALPY; ENZYME ACTIVE SITE; ENZYME MECHANISM; ENZYME STRUCTURE; ENZYME SYNTHESIS; ENZYMOLOGY; HUMAN; MOLECULAR MECHANICS; MUTAGENESIS; NONHUMAN; PREDICTION; PRIORITY JOURNAL; QUANTUM MECHANICS; SIMULATION;

ACETYLCHOLINESTERASE; AMIDOHYDROLASES; BIOCHEMISTRY; BUTYRYLCHOLINESTERASE; CATALYSIS; DRUG DESIGN; DRUG RESISTANCE; ENZYMES; HIV PROTEASE; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY;

EID: 84876719258     PISSN: 00062960     EISSN: 15204995     Source Type: Journal    
DOI: 10.1021/bi400215w     Document Type: Article

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