All Stories

  1. Characterization of the I4399M variant of apolipoprotein(a): implications for altered prothrombotic properties of lipoprotein(a)

    Article • Journal of Thrombosis and Haemostasis, July 2017, Wiley

    James Gauld, Dr Robert A Hegele, Robert Ariens

  2. Enzymatic Post-Transfer Editing Mechanism of E. coli Threonyl-tRNA Synthetase (ThrRS): A Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) Investigation

    Article • ACS Catalysis, July 2017, American Chemical Society (ACS)

    James Gauld

  3. A Pseudohypervalent Sulfur Intermediate as an Oxidative Protective Mechanism in the Archaea Peroxiredoxin Enzyme ApTPx

    Article • The Journal of Physical Chemistry B, June 2017, American Chemical Society (ACS)

    James Gauld

  4. Book Review

    Article • Computational and Theoretical Chemistry, June 2017, Elsevier

    James Gauld

  5. Pretransfer Editing in Threonyl-tRNA Synthetase: Roles of Differential Solvent Accessibility and Intermediate Stabilization

    Article • ACS Catalysis, March 2017, American Chemical Society (ACS)

    James Gauld

  6. Structurally simplified biphenyl combretastatin A4 derivatives retain in vitro anti-cancer activity dependent on mitotic arrest

    Article • PLoS ONE, March 2017, PLOS

    James Gauld

  7. A water-mediated and substrate-assisted aminoacylation mechanism in the discriminating aminoacyl-tRNA synthetase GlnRS and non-discriminating GluRS

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    James Gauld

  8. Computational insights into substrate binding and catalytic mechanism of the glutaminase domain of glucosamine-6-phosphate synthase (GlmS)

    Article • RSC Advances, January 2017, Royal Society of Chemistry

    James Gauld

  9. Insights from molecular dynamics on substrate binding and effects of active site mutations in Δ1-pyrroline-5-carboxylate dehydrogenase

    Article • Canadian Journal of Chemistry, December 2016, Canadian Science Publishing

    James Gauld

  10. Glyceraldehyde 3-phosphate dehydrogenase (GAPDH) is inactivated by S- sulfuration in vitro

    Article • Free Radical Biology and Medicine, December 2015, Elsevier

    James Gauld

  11. Glyceraldeyde-3-Phosphate Dehydrogenase Is Inactivated by S-Sulfuration in Vitro

    Article • Free Radical Biology and Medicine, October 2015, Elsevier

    James Gauld

  12. Substrate-Assisted and Enzymatic Pretransfer Editing of Nonstandard Amino Acids by Methionyl-tRNA Synthetase

    Article • Biochemistry, September 2015, American Chemical Society (ACS)

    James Gauld

  13. Formation of a Stable Iminol Intermediate in the Redox Regulation Mechanism of Protein Tyrosine Phosphatase 1B (PTP1B)

    Article • ACS Catalysis, March 2015, American Chemical Society (ACS)

    James Gauld

  14. The Importance of the MM Environment and the Selection of the QM Method in QM/MM Calculations

    Article • January 2015, Elsevier

    James Gauld

  15. A Multi-Scale Computational Study on the Mechanism of Streptococcus pneumoniae Nicotinamidase (SpNic)

    Article • Molecules, September 2014, MDPI AG

    James Gauld

  16. The catalytic formation of leukotriene C4: a critical step in inflammatory processes

    Article • Physical Chemistry Chemical Physics, June 2014, Royal Society of Chemistry

    James Gauld

  17. Computational investigations on the catalytic mechanism of maleate isomerase: the role of the active site cysteine residues

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    James Gauld

  18. Multi-Scale Computational Enzymology: Enhancing Our Understanding of Enzymatic Catalysis

    Article • International Journal of Molecular Sciences, December 2013, MDPI AG

    James Gauld

  19. A Molecular Dynamics Examination on Mutation-Induced Catalase Activity in Coral Allene Oxide Synthase

    Article • The Journal of Physical Chemistry B, November 2013, American Chemical Society (ACS)

    James Gauld

  20. Insights into the Catalytic Mechanism of Coral Allene Oxide Synthase: A Dispersion Corrected Density Functional Theory Study

    Article • The Journal of Physical Chemistry B, May 2013, American Chemical Society (ACS)

    James Gauld

  21. A Density Functional Theory Investigation into the Binding of the Antioxidants Ergothioneine and Ovothiol to Copper.

    Article • The Journal of Physical Chemistry A, May 2013, American Chemical Society (ACS)

    James Gauld

  22. A Molecular Dynamics and Quantum Mechanics/Molecular Mechanics Study of the Catalytic Reductase Mechanism of Methionine Sulfoxide Reductase A: Formation and Reduction of a Sulfenic Acid

    Article • Biochemistry, February 2013, American Chemical Society (ACS)

    James Gauld

  23. Gaining insight into the chemistry of lipoxygenases: a computational investigation into the catalytic mechanism of (8R)-lipoxygenase

    Article • JBIC Journal of Biological Inorganic Chemistry, January 2013, Springer Science + Business Media

    James Gauld

  24. Applications of Potential Energy Surfaces in the Study of Enzymatic Reactions

    Article • Advances in Physical Chemistry, December 2012, Hindawi Publishing Corporation

    James Gauld

  25. Model Iron–Oxo Species and the Oxidation of Imidazole: Insights into the Mechanism of OvoA and EgtB?

    Article • Inorganic Chemistry, December 2012, American Chemical Society (ACS)

    James Gauld

  26. Tautomerization in the UDP-Galactopyranose Mutase Mechanism: A DFT-Cluster and QM/MM Investigation

    Article • The Journal of Physical Chemistry B, November 2012, American Chemical Society (ACS)

    James Gauld

  27. Correction to “Redox Mechanism of Glycosidic-Bond Hydrolysis Catalyzed by 6-Phospho-α-Glucosidase (GlvA): A DFT Study”

    Article • The Journal of Physical Chemistry B, October 2012, American Chemical Society (ACS)

    James Gauld

  28. A Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) Study on Ornithine Cyclodeaminase (OCD): A Tale of Two Iminiums

    Article • International Journal of Molecular Sciences, October 2012, MDPI AG

    James Gauld

  29. The Calculation of the Hyperfine Coupling Tensors of Biological Radicals

    Article • September 2012, Springer Science + Business Media

    James Gauld

  30. An assessment of pure, hybrid, meta, and hybrid‐meta GGA density functional theory methods for open‐shell systems: The case of the nonheme iron enzyme 8R–LOX

    Article • Journal of Computational Chemistry, September 2012, Wiley

    James Gauld

  31. An Active Site Water Broadens Substrate Specificity in S-Ribosylhomocysteinase (LuxS): A Docking, MD, and QM/MM Study

    Article • The Journal of Physical Chemistry B, July 2012, American Chemical Society (ACS)

    James Gauld

  32. Molecular Dynamics Investigation into Substrate Binding and Identity of the Catalytic Base in the Mechanism of Threonyl-tRNA Synthetase

    Article • The Journal of Physical Chemistry B, April 2012, American Chemical Society (ACS)

    James Gauld

  33. A QM/MM–Based Computational Investigation on the Catalytic Mechanism of Saccharopine Reductase

    Article • Molecules, October 2011, MDPI AG

    James Gauld

  34. The α-Amino Group of the Threonine Substrate as The General Base During tRNA Aminoacylation: A New Version of Substrate-Assisted Catalysis Predicted by Hybrid DFT

    Article • The Journal of Physical Chemistry A, September 2011, American Chemical Society (ACS)

    James Gauld

  35. Reply to the “Comment on 'A Sulfonium Cation Intermediate in the Mechanism of Methionine Sulfoxide Reductase B: A DFT Study’”

    Article • The Journal of Physical Chemistry B, August 2011, American Chemical Society (ACS)

    James Gauld

  36. A Sulfonium Cation Intermediate in the Mechanism of Methionine Sulfoxide Reductase B: A DFT Study

    Article • The Journal of Physical Chemistry B, July 2011, American Chemical Society (ACS)

    James Gauld

  37. Dehydrotropylium–Co2(CO)6 Ion: Generation, Reactivity and Evaluation of Cation Stability

    Article • Chemistry - A European Journal, March 2011, Wiley

    James Gauld

  38. Computational studies on Schiff-base formation: Implications for the catalytic mechanism of porphobilinogen synthase

    Article • Computational and Theoretical Chemistry, February 2011, Elsevier

    James Gauld, Edvin Erdtman

  39. Computational Insights into the Mechanism of Porphobilinogen Synthase

    Article • The Journal of Physical Chemistry B, November 2010, American Chemical Society (ACS)

    James Gauld, Edvin Erdtman

  40. The first branching point in porphyrin biosynthesis: A systematic docking, molecular dynamics and quantum mechanical/molecular mechanical study of substrate binding and mechanism of uroporphyrinogen‐III decarboxylase

    Article • Journal of Computational Chemistry, October 2010, Wiley

    James Gauld, Edvin Erdtman

  41. Redox Mechanism of Glycosidic Bond Hydrolysis Catalyzed by 6-Phospho-α-glucosidase: A DFT Study

    Article • The Journal of Physical Chemistry B, August 2010, American Chemical Society (ACS)

    James Gauld

  42. A DFT study on the catalytic mechanism of UDP-glucose dehydrogenase

    Article • Canadian Journal of Chemistry, August 2010, Canadian Science Publishing

    James Gauld

  43. Mechanistics of Enzyme Catalysis: From Small to Large Active‐Site Models

    Article • February 2010, Wiley

    James Gauld

  44. A DFT Study of Nucleobase Dealkylation by the DNA Repair Enzyme AlkB

    Article • The Journal of Physical Chemistry B, March 2009, American Chemical Society (ACS)

    James Gauld

  45. Protonation of guanine quartets and quartet stacks: insights from DFT studies

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    James Gauld

  46. Substrate-assisted Catalysis in the Aminoacyl Transfer Mechanism of Histidyl−tRNA Synthetase: A Density Functional Theory Study

    Article • The Journal of Physical Chemistry B, December 2008, American Chemical Society (ACS)

    James Gauld

  47. DFT Investigation on the Mechanism of the Deacetylation Reaction Catalyzed by LpxC

    Article • The Journal of Physical Chemistry B, February 2008, American Chemical Society (ACS)

    James Gauld

  48. A Density Functional Theory Investigation on the Mechanism of the Second Half-Reaction of Nitric Oxide Synthase

    Article • Journal of the American Chemical Society, February 2008, American Chemical Society (ACS)

    James Gauld

  49. A Computational Study on the Interaction of the Nitric Oxide Ions NO+ and NO- with the Side Groups of the Aromatic Amino Acids

    Article • The Journal of Physical Chemistry A, February 2007, American Chemical Society (ACS)

    James Gauld

  50. Density Functional Theory Investigation on the Mechanism of the Hepatitis Delta Virus Ribozyme

    Article • The Journal of Physical Chemistry B, December 2006, American Chemical Society (ACS)

    James Gauld

  51. Functionalizing Titanium−Phosphinimide Complexes

    Article • Organometallics, August 2006, American Chemical Society (ACS)

    James Gauld

  52. Push−Pull [2]Pseudorotaxanes. Electronic Control of Threading by Switching ON/OFF an Intramolecular Charge Transfer

    Article • Organic Letters, July 2006, American Chemical Society (ACS)

    James Gauld, Professor Stephen J Loeb, Professor Jorge Tiburcio

  53. Second Half-Reaction of Nitric Oxide Synthase:  Computational Insights into the Initial Step and Key Proposed Intermediate

    Article • The Journal of Physical Chemistry B, November 2005, American Chemical Society (ACS)

    James Gauld

  54. Steric Effects in Metathesis and Reduction Reactions of Phosphinimines with Catechol- and Pinacolboranes

    Article • Inorganic Chemistry, May 2005, American Chemical Society (ACS)

    James Gauld

  55. Computation of Hyperfine Coupling Tensors to Complement EPR Experiments

    Article • ChemInform, February 2005, Wiley

    James Gauld

  56. Reviews in Computational Chemistry, Volume 20 Edited by Kenny B. Lipkowitz (North Dakota State University), Raima Larter (Indiana University-Purdue University), Thomas R. Cundari (University of North Texas), and Donald B. Boyd, Editor Emeritus (Indian...

    Article • Journal of the American Chemical Society, January 2005, American Chemical Society (ACS)

    James Gauld

  57. Influence of Cu+ on the RS−NO Bond Dissociation Energy of S-Nitrosothiols

    Article • The Journal of Physical Chemistry B, January 2005, American Chemical Society (ACS)

    James Gauld

  58. Use of Computational and Synthetic Chemistry in Catalyst Design:  A New Family of High-Activity Ethylene Polymerization Catalysts Based on Titanium Tris(amino)phosphinimide Complexes

    Article • Organometallics, September 2004, American Chemical Society (ACS)

    James Gauld

  59. Quantum Chemical Calculations of the NHA Bound Nitric Oxide Synthase Active Site:  O2 Binding and Implications for the Catalytic Mechanism

    Article • Journal of the American Chemical Society, July 2004, American Chemical Society (ACS)

    James Gauld

  60. Computation of Hyperfine Coupling Tensors to Complement EPR Experiments

    Article • May 2004, Wiley

    James Gauld

  61. Ring complexes of S-nitrosothiols with CU+: a density functional theory study

    Article • European Journal of Mass Spectrometry, January 2004, IM Publications

    James Gauld

  62. An Assessment of Theoretical Methods for the Calculation of Accurate Structures and SN Bond Dissociation Energies of S-Nitrosothiols (RSNOs)

    Article • The Journal of Physical Chemistry A, October 2003, American Chemical Society (ACS)

    James Gauld

  63. Pyridine− and Imidazole−Phosphinimine Bidentate Ligand Complexes:  Considerations for Ethylene Oligomerization Catalysts

    Article • Organometallics, August 2003, American Chemical Society (ACS)

    James Gauld

  64. The Calculation of the Hyperfine Coupling Tensors of Biological Radicals

    Article • January 2003, Springer Science + Business Media

    James Gauld

  65. Recent applications of density functional theory calculations to biomolecules

    Article • Theoretical Chemistry Accounts, July 2002, Springer Science + Business Media

    James Gauld

  66. Density Functional Study of the Proline-Catalyzed Direct Aldol Reaction

    Article • The Journal of Physical Chemistry A, April 2002, American Chemical Society (ACS)

    James Gauld

  67. Modeling the Action of an Antitumor Drug:  A Density Functional Theory Study of the Mechanism of Tirapazamine

    Article • Journal of the American Chemical Society, July 2001, American Chemical Society (ACS)

    James Gauld

  68. Hydrogen-Bond Mediated Catalysis:  The Aminolysis of 6-Chloropyrimidine as Catalyzed by Derivatives of Uracil

    Article • Journal of the American Chemical Society, February 2001, American Chemical Society (ACS)

    James Gauld

  69. Theoretical Studies of the Radiation Products of Hydroxyproline

    Article • The Journal of Physical Chemistry A, August 2000, American Chemical Society (ACS)

    James Gauld

  70. Catalysis Mediated by Hydrogen Bonding:  A Computational Study of the Aminolysis of 6-Chloropyrimidine

    Article • Journal of the American Chemical Society, May 2000, American Chemical Society (ACS)

    James Gauld

  71. A Density Functional Theory Study of the Radiation Products of Glycine

    Article • The Journal of Physical Chemistry A, April 2000, American Chemical Society (ACS)

    James Gauld

  72. Oxidative Degradation of Pyruvate Formate-Lyase

    Article • Journal of the American Chemical Society, February 2000, American Chemical Society (ACS)

    James Gauld

  73. Theoretical and Experimental Studies of the Benzene Radical Cation: Effects of Selective Deuteration

    Article • January 1999, Elsevier

    James Gauld

  74. The Effects of Protonation on the Structure, Stability, and Thermochemistry of Carbon-Centered Organic Radicals

    Article • Journal of the American Chemical Society, December 1997, American Chemical Society (ACS)

    James Gauld

  75. Effects of Neutral Bases on the Isomerization of Conventional Radical Cations CH3X•+ to Their Distonic Isomers •CH2X+H (X = F, OH, NH2):  Proton-Transport Catalysis and Other ...

    Article • Journal of the American Chemical Society, October 1997, American Chemical Society (ACS)

    James Gauld

  76. Accurate theoretical structures of radical cations containing unusually long bonds: the structures of CH3CH2OH.+, ĊH2CH2O+H2

    Article • Chemical Physics Letters, August 1997, Elsevier

    James Gauld

  77. Assessment of Procedures for Calculating Radical Hyperfine Structures

    Article • The Journal of Physical Chemistry A, February 1997, American Chemical Society (ACS)

    James Gauld

  78. An Evaluation of Additivity Schemes for the Estimation of Heats of Formation of Distonic Radical Cations.

    Article • Acta Chemica Scandinavica, January 1997, Danish Chemical Society

    James Gauld

  79. The structure of the methanol radical cation: an artificially short C-O bond with MP2 theory

    Article • Chemical Physics Letters, November 1996, Elsevier

    James Gauld

  80. Water-Catalyzed Interconversion of Conventional and Distonic Radical Cations:  Methanol and Methyleneoxonium Radical Cations

    Article • Journal of the American Chemical Society, January 1996, American Chemical Society (ACS)

    James Gauld

  81. New Theoretical and Experimental Proton Affinities for Methyl Halides and Diazomethane: A Revision of the Methyl Cation Affinity Scale

    Article • The Journal of Physical Chemistry B, December 1994, American Chemical Society (ACS)

    James Gauld

  82. The structure of hydridogallium and hydridoaluminium bis(tetrahydroborates)

    Article • Chemical Physics Letters, November 1994, Elsevier

    James Gauld