On catalytic preorganization in oxyanion holes: Highlighting the problems with the gas-phase modeling of oxyanion holes and illustrating the need for complete enzyme models

Journal of Organic Chemistry

Volumn 75, Issue 19, 2010, Pages 6391-6401

  Kamerlin, Shina C L ^a   Chu, Zhen T ^a   Warshel, A ^a  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENZYMATIC REACTION; ENZYME DESIGNS; ENZYME MODELS; FIXED WATER; GAS-PHASE MODELING; GASPHASE; INTERACTION ENERGIES; OXYANION HOLE; OXYANIONS; PREORGANIZATION; REFERENCE SOLUTION; REORGANIZATION ENERGIES; SYSTEMATIC ANALYSIS;

ENZYMES;

POSITIVE IONS;

ANION; CARBONYL DERIVATIVE; NUCLEOPHILE; OXYANION; UNCLASSIFIED DRUG;

ARTICLE; CATALYSIS; CHEMICAL REACTION; CHEMICAL STRUCTURE; COMPUTER SIMULATION; DIPOLE; ENERGY TRANSFER; ENZYME ANALYSIS; ENZYME MECHANISM; GAS; MOLECULAR INTERACTION; SOLVATION;

ANIONS; BIOCATALYSIS; ENZYMES; GASES; MODELS, CHEMICAL; MOLECULAR STRUCTURE; OXYGEN; WATER;

EID: 77957157501     PISSN: 00223263     EISSN: 15206904     Source Type: Journal    
DOI: 10.1021/jo100651s     Document Type: Article

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