A DMol3 study of the methanol addition-elimination oxidation mechanism by methanol dehydrogenase enzyme

Molecular Simulation

Volumn 34, Issue 10-15, 2008, Pages 1057-1064

  Idupulapati, N B ^a   Mainardi, D S ^a  

^a LOUISIANA TECH UNIVERSITY   (United States)

Author keywords

BLYP; DFT; MDH; Methanol; Oxidation mechanism

Indexed keywords

CALCIUM; CHEMICAL OXYGEN DEMAND; DENSITY FUNCTIONAL THEORY; ENZYMES; GAS DYNAMICS; GASES; METHANOL; ORGANIC ACIDS; OXIDATION; PROTON TRANSFER; PROTONS; STUDIOS;

ACTIVE SITES; AND MODELS; ASPARTIC ACIDS; BLYP; C ATOMS; DFT; ENZYMATIC PROCESSES; GAS PHASE; GLUTAMIC ACIDS; INTERMEDIATE COMPLEXES; MDH; METHANOL DEHYDROGENASES; METHANOL OXIDATIONS; METHYLOBACTERIUM; MODEL SIZES; OXIDATION MECHANISM; OXIDATION MECHANISMS; SOLVENT EFFECTS;

ORGANIC SOLVENTS;

EID: 56749154221     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020802235656     Document Type: Article

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