Quantum chemical modeling of methanol oxidation mechanisms by methanol dehydrogenase enzyme: Effect of substitution of calcium by barium in the active site

Journal of Physical Chemistry A

Volumn 114, Issue 4, 2010, Pages 1887-1896

  Idupulapati, Nagesh B ^a   Mainardi, Daniela S ^a  

^a LOUISIANA TECH UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SITE; ADDITION-ELIMINATION; EFFECT OF SUBSTITUTION; EXPERIMENTAL OBSERVATION; EXPERIMENTAL STUDIES; METHANOL DEHYDROGENASE; METHANOL OXIDATION; MODEL-BASED; NATURALLY OCCURRING; QUANTUM CHEMICAL MODELING; RATE-LIMITING STEPS; TRANSITION STATE; X-RAY CRYSTALLOGRAPHIC STRUCTURES;

BARIUM; CALCIUM; ENERGY BARRIERS; ENZYMES; FREE ENERGY; METHANOL; OXIDATION; REACTION INTERMEDIATES;

ACTIVATION ENERGY;

ALCOHOL DEHYDROGENASE; ALCOHOL DEHYDROGENASE (ACCEPTOR); BARIUM; CALCIUM; METHANOL;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; DRUG EFFECT; ENZYME ACTIVE SITE; OXIDATION REDUCTION REACTION; QUANTUM THEORY; X RAY CRYSTALLOGRAPHY;

ALCOHOL OXIDOREDUCTASES; BARIUM; CALCIUM; CATALYTIC DOMAIN; CRYSTALLOGRAPHY, X-RAY; METHANOL; MODELS, CHEMICAL; MODELS, MOLECULAR; OXIDATION-REDUCTION; QUANTUM THEORY;

EID: 76049122968     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp9083025     Document Type: Article

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