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Journal of Organic Chemistry

Volumn 71, Issue 13, 2006, Pages 4896-4902

Medium effects on the decarboxylation of a biotin model in pure and mixed solvents from QM/MM simulations

(2) Acevedo, Orlando a Jorgensen, William L a

a YALE UNIVERSITY (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ANALYSIS; CARBOXYLATION; CHEMICAL BONDS; COMPUTER SIMULATION; HYDROGEN; MONTE CARLO METHODS; QUANTUM THEORY; SOLVENTS;

BIOTIN MODELS; DECARBOXYLATION; MIXED SOLVENTS; RATE RETARDATION;

PROTEINS;

ACETONITRILE; BIOTIN; CARBOXYLIC ACID DERIVATIVE; IMIDAZOLIDIN 2 ONE 1 CARBOXYLIC ACID; METHANOL; NITROGEN; OXYGEN; PROTON; SOLVENT; UNCLASSIFIED DRUG; WATER;

ARTICLE; CATALYST; COVALENT BOND; DECARBOXYLATION; ENERGY; ENERGY TRANSFER; FREE ENERGY; FREE ENERGY OF ACTIVATION; FREE ENERGY PERTURBATION THEORY; HYDROGEN BOND; METABOLITE; MOLECULAR DYNAMICS; MONTE CARLO METHOD; QUANTUM MECHANICS; REACTION TIME; SIMULATION; STATISTICAL ANALYSIS; STATISTICAL MECHANICS; STRUCTURE ANALYSIS; THEORY; TRANSITION STATE;

EID: 33745462201 PISSN: 00223263 EISSN: None Source Type: Journal
DOI: 10.1021/jo060533b Document Type: Article

Times cited : (34)

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