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

N. B. Idupulapati; D. S. Mainardi

doi:10.1080/08927020802235656

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

N. B. Idupulapati
, D. S. Mainardi

Institute for Micromanufacturing

Research output: Contribution to journal › Article › peer-review

Original language	English
Pages (from-to)	1057-1064
Number of pages	8
Journal	Molecular Simulation
Volume	34
Issue number	10-15
DOIs	https://doi.org/10.1080/08927020802235656
State	Published - Sep 2008
Externally published	Yes

ASJC Scopus Subject Areas

General Chemistry
Information Systems
Modeling and Simulation
General Chemical Engineering
General Materials Science
Condensed Matter Physics

Keywords

BLYP
DFT
MDH
Methanol
Oxidation mechanism

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10.1080/08927020802235656

Cite this

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title = "A DMol3 study of the methanol addition-elimination oxidation mechanism by methanol dehydrogenase enzyme",

keywords = "BLYP, DFT, MDH, Methanol, Oxidation mechanism",

author = "Idupulapati, \{N. B.\} and Mainardi, \{D. S.\}",

year = "2008",

month = sep,

doi = "10.1080/08927020802235656",

language = "English",

volume = "34",

pages = "1057--1064",

journal = "Molecular Simulation",

issn = "0892-7022",

number = "10-15",

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TY - JOUR

T1 - A DMol3 study of the methanol addition-elimination oxidation mechanism by methanol dehydrogenase enzyme

AU - Idupulapati, N. B.

AU - Mainardi, D. S.

PY - 2008/9

Y1 - 2008/9

KW - BLYP

KW - DFT

KW - MDH

KW - Methanol

KW - Oxidation mechanism

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DO - 10.1080/08927020802235656

M3 - Article

AN - SCOPUS:56749154221

SN - 0892-7022

VL - 34

SP - 1057

EP - 1064

JO - Molecular Simulation

JF - Molecular Simulation

IS - 10-15

ER -

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

ASJC Scopus Subject Areas

Keywords

Access to Document

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