Semiempirical Quantum Chemical Probes of the Mechanism of Chorismate Mutase

ACS Symposium Series - Computer-Aided Molecular Design ◽

10.1021/bk-1995-0589.ch011 ◽

1995 ◽

pp. 158-170

Author(s):

Stephen B. Bowlus

Keyword(s):

Quantum Chemical ◽

Chorismate Mutase ◽

Chemical Probes

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Toward Accurate Modelling of Enzymatic Reactions: All Electron Quantum Chemical Analysis combined with QM∕MM Calculation of Chorismate Mutase

10.1063/1.2997321 ◽

2008 ◽

Author(s):

Toyokazu Ishida ◽

Theodore E. Simos ◽

George Maroulis ◽

George Psihoyios ◽

Ch. Tsitouras

Keyword(s):

Chemical Analysis ◽

Quantum Chemical ◽

Chorismate Mutase ◽

Enzymatic Reactions ◽

Quantum Chemical Analysis ◽

Electron Quantum

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Quantum chemical modeling of the reaction path of chorismate mutase based on the experimental substrate/product complex

FEBS Open Bio ◽

10.1002/2211-5463.12224 ◽

2017 ◽

Vol 7 (6) ◽

pp. 789-797 ◽

Author(s):

Daniel Burschowsky ◽

Ute Krengel ◽

Einar Uggerud ◽

David Balcells

Keyword(s):

Quantum Chemical ◽

Reaction Path ◽

Chorismate Mutase ◽

Quantum Chemical Modeling ◽

Chemical Modeling

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All Electron Quantum Chemical Calculation of the Entire Enzyme System Confirms a Collective Catalytic Device in the Chorismate Mutase Reaction

The Journal of Physical Chemistry B ◽

10.1021/jp0557159 ◽

2006 ◽

Vol 110 (3) ◽

pp. 1457-1463 ◽

Author(s):

Toyokazu Ishida ◽

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Enzyme System ◽

Chorismate Mutase ◽

Chemical Calculation ◽

Electron Quantum

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ChemInform Abstract: Quantum Chemical Probes of Electron-Transfer Kinetics: The Nature of Donor-Acceptor Interactions

10.1002/chin.199203311 ◽

2010 ◽

Vol 23 (3) ◽

pp. no-no

Author(s):

M. D. NEWTON

Keyword(s):

Electron Transfer ◽

Quantum Chemical ◽

Chemical Probes ◽

Electron Transfer Kinetics ◽

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Quantum chemical analysis of reaction paths in chorismate mutase: Conformational effects and electrostatic stabilization

International Journal of Quantum Chemistry ◽

10.1002/qua.21354 ◽

2007 ◽

Vol 107 (12) ◽

pp. 2274-2285 ◽

Author(s):

Borys Szefczyk ◽

Frederik Claeyssens ◽

Adrian J. Mulholland ◽

W. Andrzej Sokalski

Keyword(s):

Chemical Analysis ◽

Quantum Chemical ◽

Chorismate Mutase ◽

Reaction Paths ◽

Quantum Chemical Analysis ◽

Electrostatic Stabilization ◽

Conformational Effects

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Differential Transition-State Stabilization in Enzyme Catalysis: Quantum Chemical Analysis of Interactions in the Chorismate Mutase Reaction and Prediction of the Optimal Catalytic Field

Journal of the American Chemical Society ◽

10.1021/ja049376t ◽

2004 ◽

Vol 126 (49) ◽

pp. 16148-16159 ◽

Author(s):

Borys Szefczyk ◽

Adrian J. Mulholland ◽

Kara E. Ranaghan ◽

W. Andrzej Sokalski

Keyword(s):

Chemical Analysis ◽

Transition State ◽

Quantum Chemical ◽

Enzyme Catalysis ◽

Chorismate Mutase ◽

Quantum Chemical Analysis ◽

Transition State Stabilization

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Probing protein environment in an enzymatic process: All-electron quantum chemical analysis combined with ab initio quantum mechanical/molecular mechanical modeling of chorismate mutase

The Journal of Chemical Physics ◽

10.1063/1.2977458 ◽

2008 ◽

Vol 129 (12) ◽

pp. 125105 ◽

Author(s):

Toyokazu Ishida

Keyword(s):

Chemical Analysis ◽

Quantum Chemical ◽

Chorismate Mutase ◽

Quantum Mechanical ◽

Mechanical Modeling ◽

Enzymatic Process ◽

Quantum Chemical Analysis ◽

Electron Quantum ◽

Molecular Mechanical Modeling ◽

Protein Environment

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Quantum chemical probes of electron-transfer kinetics: the nature of donor-acceptor interactions

Chemical Reviews ◽

10.1021/cr00005a007 ◽

1991 ◽

Vol 91 (5) ◽

pp. 767-792 ◽

Author(s):

Marshall D. Newton

Keyword(s):

Electron Transfer ◽

Quantum Chemical ◽

Chemical Probes ◽

Electron Transfer Kinetics ◽

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The Discovery and Utility of Chemical Probes in Target Discovery

10.1039/9781839160745 ◽

2020 ◽

Keyword(s):

Chemical Probes ◽

Target Discovery

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Absolute configuration of natural products through quantum chemical calculation of CD spectra-selected examples

Planta Medica ◽

10.1055/s-0032-1321275 ◽

2012 ◽

Vol 78 (11) ◽

Author(s):

SN Ebrahimi ◽

M Smiesko ◽

J Zaugg ◽

M Hamburger

Keyword(s):

Natural Products ◽

Absolute Configuration ◽

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Chemical Calculation ◽

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