Mapping Enzymatic Catalysis Using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry

PLoS ONE

Volumn 8, Issue 4, 2013, Pages

  Steinmann, Casper ^a   Fedorov, Dmitri G ^b   Jensen, Jan H ^a  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHORISMATE MUTASE; CHORISMIC ACID; PHENOL DERIVATIVE; PREPHENIC ACID; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ANALYTIC METHOD; ARTICLE; CATALYSIS; EFFECTIVE FRAGMENT MOLECULAR ORBITAL METHOD; ENTHALPY; ENZYME ACTIVE SITE; ENZYME ANALYSIS; ENZYME CHEMISTRY; ENZYME MECHANISM; ENZYME MODIFICATION; GEOMETRY; MATHEMATICAL MODEL; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; QUANTUM MECHANICS;

BIOCATALYSIS; BIOCHEMISTRY; CHORISMATE MUTASE; CHORISMIC ACID; CYCLOHEXANECARBOXYLIC ACIDS; CYCLOHEXENES; MODELS, MOLECULAR; THERMODYNAMICS; TIME FACTORS;

EID: 84876085136     PISSN: None     EISSN: 19326203     Source Type: Journal    
DOI: 10.1371/journal.pone.0060602     Document Type: Article

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