Comment on "A Stationary-Wave Model of Enzyme Catalysis" By Carlo Canepa

Richard Lonsdale; Jeremy N. Harvey; Frederick R. Manby; Adrian J. Mulholland

doi:10.1002/jcc.21618

Comment on "A Stationary-Wave Model of Enzyme Catalysis" By Carlo Canepa

Richard Lonsdale, Jeremy N. Harvey, Frederick R. Manby, Adrian J. Mulholland^*

^*Corresponding author for this work

Research output: Contribution to journal › Editorial (Academic Journal) › peer-review

6 Citations (Scopus)

Abstract

Energy barriers for enzyme-catalyzed reactions calculated with quantum mechanics/molecular mechanics (QM/MM) and empirical valence bond (EVB) methods can be in excellent agreement with activation energies derived from experiments, supporting the applicability of transition state theory for enzymic reactions. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 32: 368-369, 2011

Original language	English
Pages (from-to)	368-369
Number of pages	2
Journal	Journal of Computational Chemistry
Volume	32
Issue number	2
DOIs	https://doi.org/10.1002/jcc.21618
Publication status	Published - 30 Jan 2011

Keywords

transition state theory
SIMULATIONS
TRANSITION-STATE THEORY
QM/MM
BARRIERS
computational enzymology
DECARBOXYLATION
HIGH-ACCURACY
ALPHA-AMINO-ACIDS
GLUTATHIONE-S-TRANSFERASE

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@article{0dbf74bf514c4636a9d4d6ef99def5c1,

title = "Comment on {"}A Stationary-Wave Model of Enzyme Catalysis{"} By Carlo Canepa",

abstract = "Energy barriers for enzyme-catalyzed reactions calculated with quantum mechanics/molecular mechanics (QM/MM) and empirical valence bond (EVB) methods can be in excellent agreement with activation energies derived from experiments, supporting the applicability of transition state theory for enzymic reactions. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 32: 368-369, 2011",

keywords = "transition state theory, SIMULATIONS, TRANSITION-STATE THEORY, QM/MM, BARRIERS, computational enzymology, DECARBOXYLATION, HIGH-ACCURACY, ALPHA-AMINO-ACIDS, GLUTATHIONE-S-TRANSFERASE",

author = "Richard Lonsdale and Harvey, {Jeremy N.} and Manby, {Frederick R.} and Mulholland, {Adrian J.}",

year = "2011",

month = jan,

day = "30",

doi = "10.1002/jcc.21618",

language = "English",

volume = "32",

pages = "368--369",

journal = "Journal of Computational Chemistry",

issn = "0192-8651",

publisher = "Wiley",

number = "2",

}

TY - JOUR

T1 - Comment on "A Stationary-Wave Model of Enzyme Catalysis" By Carlo Canepa

AU - Lonsdale, Richard

AU - Harvey, Jeremy N.

AU - Manby, Frederick R.

AU - Mulholland, Adrian J.

PY - 2011/1/30

Y1 - 2011/1/30

N2 - Energy barriers for enzyme-catalyzed reactions calculated with quantum mechanics/molecular mechanics (QM/MM) and empirical valence bond (EVB) methods can be in excellent agreement with activation energies derived from experiments, supporting the applicability of transition state theory for enzymic reactions. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 32: 368-369, 2011

AB - Energy barriers for enzyme-catalyzed reactions calculated with quantum mechanics/molecular mechanics (QM/MM) and empirical valence bond (EVB) methods can be in excellent agreement with activation energies derived from experiments, supporting the applicability of transition state theory for enzymic reactions. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 32: 368-369, 2011

KW - transition state theory

KW - SIMULATIONS

KW - TRANSITION-STATE THEORY

KW - QM/MM

KW - BARRIERS

KW - computational enzymology

KW - DECARBOXYLATION

KW - HIGH-ACCURACY

KW - ALPHA-AMINO-ACIDS

KW - GLUTATHIONE-S-TRANSFERASE

U2 - 10.1002/jcc.21618

DO - 10.1002/jcc.21618

M3 - Editorial (Academic Journal)

C2 - 20652884

SN - 0192-8651

VL - 32

SP - 368

EP - 369

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

IS - 2

ER -

Comment on "A Stationary-Wave Model of Enzyme Catalysis" By Carlo Canepa

Abstract

Keywords

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