James Gauld
University of Windsor
Professor, Chemistry
Canada
My co-authors include
Edvin Erdtman
Dr Robert A Hegele
Professor Stephen J Loeb
My Publications
Characterization of the I4399M variant of apolipoprotein(a): implications for altered p...
Journal of Thrombosis and Haemostasis
July 2017
Enzymatic Post-Transfer Editing Mechanism of E. coli Threonyl-tRNA Synthetase (ThrRS): ...
ACS Catalysis
July 2017
A Pseudohypervalent Sulfur Intermediate as an Oxidative Protective Mechanism in the Arc...
The Journal of Physical Chemistry
June 2017
Book Review
Computational and Theoretical Chemistry
June 2017
Pretransfer Editing in Threonyl-tRNA Synthetase: Roles of Differential Solvent Accessib...
ACS Catalysis
March 2017
Structurally simplified biphenyl combretastatin A4 derivatives retain in vitro anti-can...
PLoS ONE
March 2017
A water-mediated and substrate-assisted aminoacylation mechanism in the discriminating ...
Physical Chemistry Chemical Physics
January 2017
Computational insights into substrate binding and catalytic mechanism of the glutaminas...
RSC Advances
January 2017
Insights from molecular dynamics on substrate binding and effects of active site mutati...
Canadian Journal of Chemistry
December 2016
Glyceraldehyde 3-phosphate dehydrogenase (GAPDH) is inactivated by S- sulfuration in vitro
Free Radical Biology and Medicine
December 2015
Glyceraldeyde-3-Phosphate Dehydrogenase Is Inactivated by S-Sulfuration in Vitro
Free Radical Biology and Medicine
October 2015
Substrate-Assisted and Enzymatic Pretransfer Editing of Nonstandard Amino Acids by Meth...
Biochemistry
September 2015
Formation of a Stable Iminol Intermediate in the Redox Regulation Mechanism of Protein ...
ACS Catalysis
March 2015
The Importance of the MM Environment and the Selection of the QM Method in QM/MM Calcul...
January 2015
A Multi-Scale Computational Study on the Mechanism of Streptococcus pneumoniae Nicotina...
Molecules
September 2014
The catalytic formation of leukotriene C4: a critical step in inflammatory processes
Physical Chemistry Chemical Physics
June 2014
Computational investigations on the catalytic mechanism of maleate isomerase: the role ...
Physical Chemistry Chemical Physics
January 2014
Multi-Scale Computational Enzymology: Enhancing Our Understanding of Enzymatic Catalysis
International Journal of Molecular Sciences
December 2013
A Molecular Dynamics Examination on Mutation-Induced Catalase Activity in Coral Allene ...
The Journal of Physical Chemistry
November 2013
Insights into the Catalytic Mechanism of Coral Allene Oxide Synthase: A Dispersion Corr...
The Journal of Physical Chemistry
June 2013
A Density Functional Theory Investigation into the Binding of the Antioxidants Ergothio...
The Journal of Physical Chemistry A
May 2013
A Molecular Dynamics and Quantum Mechanics/Molecular Mechanics Study of the Catalytic R...
Biochemistry
March 2013
Gaining insight into the chemistry of lipoxygenases: a computational investigation into...
JBIC Journal of Biological Inorganic Chemistry
January 2013
Model Iron–Oxo Species and the Oxidation of Imidazole: Insights into the Mechanism of O...
Inorganic Chemistry
December 2012
Tautomerization in the UDP-Galactopyranose Mutase Mechanism: A DFT-Cluster and QM/MM In...
The Journal of Physical Chemistry
December 2012
Correction to “Redox Mechanism of Glycosidic-Bond Hydrolysis Catalyzed by 6-Phospho-α-G...
The Journal of Physical Chemistry
November 2012
A Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) Study on Or...
International Journal of Molecular Sciences
October 2012
The Calculation of the Hyperfine Coupling Tensors of Biological Radicals
September 2012
An assessment of pure, hybrid, meta, and hybrid-meta GGA density functional theory meth...
Journal of Computational Chemistry
September 2012
An Active Site Water Broadens Substrate Specificity inS-Ribosylhomocysteinase (LuxS): A...
The Journal of Physical Chemistry
August 2012
Molecular Dynamics Investigation into Substrate Binding and Identity of the Catalytic B...
The Journal of Physical Chemistry
May 2012
Applications of Potential Energy Surfaces in the Study of Enzymatic Reactions
Advances in Physical Chemistry
January 2012
The α-Amino Group of the Threonine Substrate as The General Base During tRNA Aminoacyla...
The Journal of Physical Chemistry A
November 2011
A QM/MM–Based Computational Investigation on the Catalytic Mechanism of Saccharopine Re...
Molecules
October 2011
Reply to the “Comment on 'A Sulfonium Cation Intermediate in the Mechanism of Methionin...
The Journal of Physical Chemistry
September 2011
A Sulfonium Cation Intermediate in the Mechanism of Methionine Sulfoxide Reductase B: A...
The Journal of Physical Chemistry
July 2011
Dehydrotropylium-Co2(CO)6 Ion: Generation, Reactivity and Evaluation of Cation Stability
Chemistry - A European Journal
March 2011
Computational studies on Schiff-base formation: Implications for the catalytic mechanis...
Computational and Theoretical Chemistry
February 2011
Computational Insights into the Mechanism of Porphobilinogen Synthase
The Journal of Physical Chemistry
December 2010
The first branching point in porphyrin biosynthesis: A systematic docking, molecular dy...
Journal of Computational Chemistry
October 2010
Redox Mechanism of Glycosidic Bond Hydrolysis Catalyzed by 6-Phospho-α-glucosidase: A D...
The Journal of Physical Chemistry
September 2010
A DFT study on the catalytic mechanism of UDP-glucose dehydrogenase
Canadian Journal of Chemistry
August 2010
Mechanistics of Enzyme Catalysis: From Small to Large Active-Site Models
June 2010
A DFT Study of Nucleobase Dealkylation by the DNA Repair Enzyme AlkB
The Journal of Physical Chemistry
April 2009
Protonation of guanine quartets and quartet stacks: insights from DFT studies
Physical Chemistry Chemical Physics
January 2009
Substrate-assisted Catalysis in the Aminoacyl Transfer Mechanism of Histidyl−tRNA Synth...
The Journal of Physical Chemistry
December 2008
DFT Investigation on the Mechanism of the Deacetylation Reaction Catalyzed by LpxC
The Journal of Physical Chemistry
March 2008
A Density Functional Theory Investigation on the Mechanism of the Second Half-Reaction ...
Journal of the American Chemical Society
March 2008
A Computational Study on the Interaction of the Nitric Oxide Ions NO+and NO-with the Si...
The Journal of Physical Chemistry A
March 2007
Density Functional Theory Investigation on the Mechanism of the Hepatitis Delta Virus R...
The Journal of Physical Chemistry
January 2007
Functionalizing Titanium−Phosphinimide Complexes
Organometallics
September 2006
Push−Pull [2]Pseudorotaxanes. Electronic Control of Threading by Switching ON/OFF an In...
Organic Letters
August 2006
Second Half-Reaction of Nitric Oxide Synthase: Computational Insights into the Initial...
The Journal of Physical Chemistry
December 2005
Steric Effects in Metathesis and Reduction Reactions of Phosphinimines with Catechol- a...
Inorganic Chemistry
June 2005
Computation of Hyperfine Coupling Tensors to Complement EPR Experiments
ChemInform
March 2005
Reviews in Computational Chemistry, Volume 20 Edited by Kenny B. Lipkowitz (North Dakot...
Journal of the American Chemical Society
March 2005
Influence of Cu+on the RS−NO Bond Dissociation Energy of S-Nitrosothiols
The Journal of Physical Chemistry
February 2005
Use of Computational and Synthetic Chemistry in Catalyst Design: A New Family of High-...
Organometallics
October 2004
Quantum Chemical Calculations of the NHA Bound Nitric Oxide Synthase Active Site: O2Bi...
Journal of the American Chemical Society
August 2004
Computation of Hyperfine Coupling Tensors to Complement EPR Experiments
June 2004
Ring complexes of S-nitrosothiols with CU+: a density functional theory study
European Journal of Mass Spectrometry
January 2004
An Assessment of Theoretical Methods for the Calculation of Accurate Structures and SN ...
The Journal of Physical Chemistry A
November 2003
Pyridine− and Imidazole−Phosphinimine Bidentate Ligand Complexes: Considerations for E...
Organometallics
September 2003
The Calculation of the Hyperfine Coupling Tensors of Biological Radicals
January 2003
Recent applications of density functional theory calculations to biomolecules
Theoretical Chemistry Accounts
July 2002
Density Functional Study of the Proline-Catalyzed Direct Aldol Reaction
The Journal of Physical Chemistry A
May 2002
Modeling the Action of an Antitumor Drug: A Density Functional Theory Study of the Mec...
Journal of the American Chemical Society
August 2001
Hydrogen-Bond Mediated Catalysis: The Aminolysis of 6-Chloropyrimidine as Catalyzed by...
Journal of the American Chemical Society
March 2001
Theoretical Studies of the Radiation Products of Hydroxyproline
The Journal of Physical Chemistry A
September 2000
A Density Functional Theory Study of the Radiation Products of Glycine
The Journal of Physical Chemistry A
June 2000
Catalysis Mediated by Hydrogen Bonding: A Computational Study of the Aminolysis of 6-C...
Journal of the American Chemical Society
June 2000
Oxidative Degradation of Pyruvate Formate-Lyase
Journal of the American Chemical Society
March 2000
Theoretical and Experimental Studies of the Benzene Radical Cation: Effects of Selectiv...
January 1999
The Effects of Protonation on the Structure, Stability, and Thermochemistry of Carbon-C...
Journal of the American Chemical Society
December 1997
Effects of Neutral Bases on the Isomerization of Conventional Radical Cations CH3X•+to ...
Journal of the American Chemical Society
October 1997
Accurate theoretical structures of radical cations containing unusually long bonds: the...
Chemical Physics Letters
August 1997
Assessment of Procedures for Calculating Radical Hyperfine Structures
The Journal of Physical Chemistry A
February 1997
An Evaluation of Additivity Schemes for the Estimation of Heats of Formation of Distoni...
Acta Chemica Scandinavica
January 1997
The structure of the methanol radical cation: an artificially short CO bond with MP2 t...
Chemical Physics Letters
November 1996
Water-Catalyzed Interconversion of Conventional and Distonic Radical Cations: Methanol...
Journal of the American Chemical Society
January 1996
New Theoretical and Experimental Proton Affinities for Methyl Halides and Diazomethane:...
The Journal of Physical Chemistry
December 1994
The structure of hydridogallium and hydridoaluminium bis(tetrahydroborates)
Chemical Physics Letters
November 1994
