| Year |
Citation |
Score |
| 2024 |
Ion BF, Aboelnga MM, Gauld JW. QM/MM investigation of the discriminatory pre-transfer editing mechanism operated by Lysyl-tRNA synthetase. Journal of Biomolecular Structure & Dynamics. 1-9. PMID 38197420 DOI: 10.1080/07391102.2023.2301054 |
0.397 |
|
| 2023 |
Faponle AS, Fagbohunka BS, Gauld JW. Influence of Cysteine 440 on the Active Site Properties of 3-Deoxy-d-Arabino-Heptulosonate 7-Phosphate Synthase in (DAHPS). Acs Omega. 8: 14401-14409. PMID 37125090 DOI: 10.1021/acsomega.2c07662 |
0.368 |
|
| 2022 |
Chen B, Mansour B, Zheng E, Liu Y, Gauld JW, Wang Q. Fundamentals behind the specificity of Cysteinyl-tRNA synthetase: MD and QM/MM joint investigations. Proteins. PMID 36196751 DOI: 10.1002/prot.26433 |
0.393 |
|
| 2022 |
Aboelnga MM, Gauld JW. Comparative QM/MM study on the inhibition mechanism of β-Hydroxynorvaline to Threonyl-tRNA synthetase. Journal of Molecular Graphics & Modelling. 115: 108224. PMID 35636339 DOI: 10.1016/j.jmgm.2022.108224 |
0.381 |
|
| 2019 |
Fontana K, Onukwue N, Sun BL, Lento C, Ventimiglia L, Nikoo S, Gauld JW, Wilson DJ, Mutus B. Evidence for an Allosteric -Nitrosoglutathione Binding Site in -Nitrosoglutathione Reductase (GSNOR). Antioxidants (Basel, Switzerland). 8. PMID 31766125 DOI: 10.3390/Antiox8110545 |
0.408 |
|
| 2019 |
Ion BF, Meister PJ, Gauld JW. Multiscale Computational Study on the Catalytic Mechanism of the Nonmetallo Amidase Maleamate Amidohydrolase (NicF). The Journal of Physical Chemistry. A. PMID 31433182 DOI: 10.1021/Acs.Jpca.9B05914 |
0.531 |
|
| 2019 |
Mashhadi N, Taylor KE, Biswas N, Meister P, Gauld JW. Oligomerization of 3-substituted quinolines by catalytic activity of soybean peroxidase as a wastewater treatment. Product formation and computational studies Chemical Engineering Journal. 364: 340-348. DOI: 10.1016/J.Cej.2019.01.184 |
0.39 |
|
| 2018 |
Nikoo S, Meister PJ, Hayward JJ, Gauld JW. An Assessment of Computational Methods for Calculating Accurate Structures and Energies of Bio-Relevant Polysulfur/Selenium-Containing Compounds. Molecules (Basel, Switzerland). 23. PMID 30558190 DOI: 10.3390/Molecules23123323 |
0.396 |
|
| 2017 |
Aboelnga MM, Hayward JJ, Gauld JW. Unraveling the Critical Role Played by Ado762'OH in the Post-Transfer Editing by Archaeal Threonyl- tRNA Synthetase. The Journal of Physical Chemistry. B. PMID 29281289 DOI: 10.1021/Acs.Jpcb.7B10254 |
0.5 |
|
| 2017 |
Aboelnga MM, Hayward JJ, Gauld JW. A water-mediated and substrate-assisted aminoacylation mechanism in the discriminating aminoacyl-tRNA synthetase GlnRS and non-discriminating GluRS. Physical Chemistry Chemical Physics : Pccp. PMID 28905057 DOI: 10.1039/C7Cp02969A |
0.488 |
|
| 2017 |
Dokainish HM, Simard DJ, Gauld JW. A Pseudo-Hypervalent Sulfur Intermediate As An Oxidative Protective Mechanism In The Archaea Peroxiredoxin Enzyme ApTPx. The Journal of Physical Chemistry. B. PMID 28628315 DOI: 10.1021/Acs.Jpcb.7B04671 |
0.685 |
|
| 2017 |
Aboelnga MM, Gauld JW. Roles of the Active Site Zn(II) and Residues in Substrate Discrimination by Threonyl-tRNA Synthetase: An MD and QM/MM Investigation. The Journal of Physical Chemistry. B. PMID 28592109 DOI: 10.1021/Acs.Jpcb.7B03782 |
0.472 |
|
| 2017 |
Wei W, Monard G, Gauld J. Computational insights into substrate binding and catalytic mechanism of the glutaminase domain of glucosamine-6-phosphate synthase (GlmS) Rsc Advances. 7: 29626-29638. DOI: 10.1039/C7Ra04906D |
0.398 |
|
| 2017 |
Aboelnga MM, Hayward JJ, Gauld JW. Enzymatic Post-Transfer Editing Mechanism ofE. coliThreonyl-tRNA Synthetase (ThrRS): A Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) Investigation Acs Catalysis. 7: 5180-5193. DOI: 10.1021/Acscatal.7B01554 |
0.512 |
|
| 2017 |
Wei W, Gauld JW, Monard G. Pretransfer Editing in Threonyl-tRNA Synthetase: Roles of Differential Solvent Accessibility and Intermediate Stabilization Acs Catalysis. 7: 3102-3112. DOI: 10.1021/Acscatal.6B03051 |
0.472 |
|
| 2016 |
Ion BF, Aboelnga MM, Gauld JW. Insights from molecular dynamics on substrate binding and effects of active site mutations in Δ1-pyrroline-5-carboxylate dehydrogenase Canadian Journal of Chemistry. 94: 1151-1162. DOI: 10.1139/Cjc-2016-0286 |
0.427 |
|
| 2015 |
Jarosz AP, Wei W, Gauld JW, Auld J, Özcan F, Aslan M, Mutus B. Glyceraldehyde 3-phosphate dehydrogenase (GAPDH) is inactivated by S-sulfuration in vitro. Free Radical Biology & Medicine. 89: 512-521. PMID 26453916 DOI: 10.1016/J.Freeradbiomed.2015.09.007 |
0.4 |
|
| 2015 |
Bushnell EA, Berryman VE, Gauld JW, Boyd RJ. The Importance of the MM Environment and the Selection of the QM Method in QM/MM Calculations: Applications to Enzymatic Reactions. Advances in Protein Chemistry and Structural Biology. 100: 153-85. PMID 26415844 DOI: 10.1016/Bs.Apcsb.2015.06.008 |
0.782 |
|
| 2015 |
Fortowsky GB, Simard DJ, Aboelnga MM, Gauld JW. Substrate-Assisted and Enzymatic Pretransfer Editing of Nonstandard Amino Acids by Methionyl-tRNA Synthetase. Biochemistry. 54: 5757-65. PMID 26322377 DOI: 10.1021/Acs.Biochem.5B00588 |
0.499 |
|
| 2015 |
Dokainish HM, Gauld JW. Formation of a Stable Iminol Intermediate in the Redox Regulation Mechanism of Protein Tyrosine Phosphatase 1B (PTP1B) Acs Catalysis. 5: 2195-2202. DOI: 10.1021/Cs501707H |
0.728 |
|
| 2014 |
Ion BF, Kazim E, Gauld JW. A multi-scale computational study on the mechanism of Streptococcus pneumoniae Nicotinamidase (SpNic). Molecules (Basel, Switzerland). 19: 15735-53. PMID 25268724 DOI: 10.3390/Molecules191015735 |
0.526 |
|
| 2014 |
MacDonald CA, Bushnell EA, Gauld JW, Boyd RJ. The catalytic formation of leukotriene C4: a critical step in inflammatory processes. Physical Chemistry Chemical Physics : Pccp. 16: 16284-9. PMID 24974917 DOI: 10.1039/C4Cp01984A |
0.771 |
|
| 2014 |
Dokainish HM, Ion BF, Gauld JW. Computational investigations on the catalytic mechanism of maleate isomerase: the role of the active site cysteine residues. Physical Chemistry Chemical Physics : Pccp. 16: 12462-74. PMID 24827730 DOI: 10.1039/C4Cp01342E |
0.721 |
|
| 2014 |
Gherib R, Dokainish HM, Gauld JW. Multi-scale computational enzymology: enhancing our understanding of enzymatic catalysis. International Journal of Molecular Sciences. 15: 401-22. PMID 24384841 DOI: 10.3390/Ijms15010401 |
0.71 |
|
| 2014 |
Aboelnga MM, Awad MK, Gauld JW, Mustafa MR. An assessment to evaluate the validity of different methods for the description of some corrosion inhibitors Journal of Molecular Modeling. 20: 1-17. DOI: 10.1007/S00894-014-2422-2 |
0.323 |
|
| 2013 |
De Luna P, Bushnell EA, Gauld JW. A molecular dynamics examination on mutation-induced catalase activity in coral allene oxide synthase. The Journal of Physical Chemistry. B. 117: 14635-41. PMID 24164352 DOI: 10.1021/Jp408486N |
0.771 |
|
| 2013 |
Bushnell EA, Gherib R, Gauld JW. Insights into the catalytic mechanism of coral allene oxide synthase: a dispersion corrected density functional theory study. The Journal of Physical Chemistry. B. 117: 6701-10. PMID 23676102 DOI: 10.1021/Jp403405B |
0.775 |
|
| 2013 |
De Luna P, Bushnell EA, Gauld JW. A density functional theory investigation into the binding of the antioxidants ergothioneine and ovothiol to copper. The Journal of Physical Chemistry. A. 117: 4057-65. PMID 23590643 DOI: 10.1021/Jp402514W |
0.704 |
|
| 2013 |
Dokainish HM, Gauld JW. 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. Biochemistry. 52: 1814-27. PMID 23418817 DOI: 10.1021/Bi301168P |
0.73 |
|
| 2013 |
Bushnell EA, Jamil R, Gauld JW. Gaining insight into the chemistry of lipoxygenases: a computational investigation into the catalytic mechanism of (8R)-lipoxygenase. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 18: 343-55. PMID 23361122 DOI: 10.1007/S00775-013-0978-4 |
0.79 |
|
| 2013 |
Bushnell EA, Gauld JW. 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. Journal of Computational Chemistry. 34: 141-8. PMID 22949391 DOI: 10.1002/Jcc.23114 |
0.759 |
|
| 2012 |
Bushnell EA, Fortowsky GB, Gauld JW. Model iron-oxo species and the oxidation of imidazole: insights into the mechanism of OvoA and EgtB? Inorganic Chemistry. 51: 13351-6. PMID 23215044 DOI: 10.1021/Ic3021172 |
0.741 |
|
| 2012 |
Ion BF, Bushnell EA, Luna PD, Gauld JW. A Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) study on Ornithine Cyclodeaminase (OCD): a tale of two iminiums. International Journal of Molecular Sciences. 13: 12994-3011. PMID 23202934 DOI: 10.3390/Ijms131012994 |
0.773 |
|
| 2012 |
Huang W, Gauld JW. Tautomerization in the UDP-galactopyranose mutase mechanism: a DFT-cluster and QM/MM investigation. The Journal of Physical Chemistry. B. 116: 14040-50. PMID 23148701 DOI: 10.1021/Jp310952C |
0.657 |
|
| 2012 |
Huang W, Gherib R, Gauld JW. An active site water broadens substrate specificity in S-ribosylhomocysteinase (LuxS): a docking, MD, and QM/MM study. The Journal of Physical Chemistry. B. 116: 8916-29. PMID 22742766 DOI: 10.1021/Jp3049907 |
0.633 |
|
| 2012 |
Bushnell EA, Huang W, Llano J, Gauld JW. Molecular dynamics investigation into substrate binding and identity of the catalytic base in the mechanism of Threonyl-tRNA synthetase. The Journal of Physical Chemistry. B. 116: 5205-12. PMID 22482363 DOI: 10.1021/Jp302556E |
0.801 |
|
| 2012 |
Bushnell EAC, Huang W, Gauld JW. Applications of potential energy surfaces in the study of enzymatic reactions Advances in Physical Chemistry. 2012. DOI: 10.1155/2012/867409 |
0.603 |
|
| 2012 |
Huang W, Llano J, Gauld JW. Correction to “Redox Mechanism of Glycosidic-Bond Hydrolysis Catalyzed by 6-Phospho-α-Glucosidase (GlvA): A DFT Study” The Journal of Physical Chemistry B. 116: 13294-13296. DOI: 10.1021/Jp310176P |
0.573 |
|
| 2011 |
Almasi JN, Bushnell EA, Gauld JW. A QM/MM-based computational investigation on the catalytic mechanism of saccharopine reductase. Molecules (Basel, Switzerland). 16: 8569-89. PMID 21993247 DOI: 10.3390/Molecules16108569 |
0.756 |
|
| 2011 |
Huang W, Bushnell EA, Francklyn CS, Gauld JW. 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. The Journal of Physical Chemistry. A. 115: 13050-60. PMID 21942566 DOI: 10.1021/Jp205037A |
0.808 |
|
| 2011 |
Robinet JJ, Dokainish HM, Paterson DJ, Gauld JW. A sulfonium cation intermediate in the mechanism of methionine sulfoxide reductase B: a DFT study. The Journal of Physical Chemistry. B. 115: 9202-12. PMID 21721538 DOI: 10.1021/Jp111681E |
0.733 |
|
| 2011 |
Amiralaei S, Gauld J, Green JR. Dehydrotropylium-Co2(CO)6 ion: generation, reactivity and evaluation of cation stability. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 4157-65. PMID 21387422 DOI: 10.1002/Chem.201002685 |
0.319 |
|
| 2011 |
Bushnell EA, Erdtman E, Llano J, Eriksson LA, Gauld JW. 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. Journal of Computational Chemistry. 32: 822-34. PMID 20941734 DOI: 10.1002/Jcc.21661 |
0.795 |
|
| 2011 |
Robinet JJ, Dokainish HM, Paterson DJ, Gauld JW. Reply to the comment on a sulfonium cation intermediate in the mechanism of methionine sulfoxide reductase B: A DFT Study Journal of Physical Chemistry B. 115: 10776-10777. DOI: 10.1021/Jp2069418 |
0.623 |
|
| 2011 |
Erdtman E, Bushnell EAC, Gauld JW, Eriksson LA. Computational studies on schiff-base formation: Implications for the catalytic mechanism of porphobilinogen synthase Computational and Theoretical Chemistry. 963: 479-489. DOI: 10.1016/J.Comptc.2010.11.015 |
0.524 |
|
| 2010 |
Erdtman E, Bushnell EA, Gauld JW, Eriksson LA. Computational insights into the mechanism of porphobilinogen synthase. The Journal of Physical Chemistry. B. 114: 16860-70. PMID 21090799 DOI: 10.1021/Jp103590D |
0.778 |
|
| 2010 |
Huang W, Llano J, Gauld JW. Redox mechanism of glycosidic bond hydrolysis catalyzed by 6-phospho-alpha-glucosidase: a DFT study. The Journal of Physical Chemistry. B. 114: 11196-206. PMID 20698522 DOI: 10.1021/Jp102399H |
0.651 |
|
| 2010 |
Huang WJ, Llano J, Gauld JW. A DFT study on the catalytic mechanism of UDP-glucose dehydrogenase Canadian Journal of Chemistry. 88: 804-814. DOI: 10.1139/V10-044 |
0.574 |
|
| 2009 |
Liu H, Llano J, Gauld JW. A DFT study of nucleobase dealkylation by the DNA repair enzyme AlkB. The Journal of Physical Chemistry. B. 113: 4887-98. PMID 19338370 DOI: 10.1021/Jp810715T |
0.44 |
|
| 2009 |
Liu H, Gauld JW. Protonation of guanine quartets and quartet stacks: insights from DFT studies. Physical Chemistry Chemical Physics : Pccp. 11: 278-87. PMID 19088983 DOI: 10.1039/B811717A |
0.327 |
|
| 2008 |
Liu H, Gauld JW. Substrate-assisted catalysis in the aminoacyl transfer mechanism of histidyl-tRNA synthetase: a density functional theory study. The Journal of Physical Chemistry. B. 112: 16874-82. PMID 19367912 DOI: 10.1021/Jp807104B |
0.442 |
|
| 2008 |
Robinet JJ, Gauld JW. DFT investigation on the mechanism of the deacetylation reaction catalyzed by LpxC. The Journal of Physical Chemistry. B. 112: 3462-9. PMID 18302359 DOI: 10.1021/Jp075415M |
0.532 |
|
| 2008 |
Robinet JJ, Cho KB, Gauld JW. A density functional theory investigation on the mechanism of the second half-reaction of nitric oxide synthase. Journal of the American Chemical Society. 130: 3328-34. PMID 18293966 DOI: 10.1021/Ja072650+ |
0.432 |
|
| 2007 |
Robinet JJ, Baciu C, Cho KB, Gauld JW. A computational study on the interaction of the nitric oxide ions NO+ and NO- with the side groups of the aromatic amino acids. The Journal of Physical Chemistry. A. 111: 1981-9. PMID 17302395 DOI: 10.1021/Jp064799Y |
0.344 |
|
| 2007 |
Liu H, Robinet JJ, Ananvoranich S, Gauld JW. Density functional theory investigation on the mechanism of the hepatitis delta virus ribozyme. The Journal of Physical Chemistry. B. 111: 439-45. PMID 17214496 DOI: 10.1021/Jp064292N |
0.429 |
|
| 2005 |
Baciu C, Cho KB, Gauld JW. Influence of Cu+ on the RS-NO bond dissociation energy of S-nitrosothiols. The Journal of Physical Chemistry. B. 109: 1334-6. PMID 16851099 DOI: 10.1021/Jp0443759 |
0.326 |
|
| 2005 |
Cho KB, Gauld JW. Second half-reaction of nitric oxide synthase: computational insights into the initial step and key proposed intermediate. The Journal of Physical Chemistry. B. 109: 23706-14. PMID 16375351 DOI: 10.1021/Jp054864O |
0.451 |
|
| 2005 |
Hawkeswood S, Wei P, Gauld JW, Stephan DW. Steric effects in metathesis and reduction reactions of phosphinimines with catechol- and pinacolboranes. Inorganic Chemistry. 44: 4301-8. PMID 15934760 DOI: 10.1021/Ic050230K |
0.318 |
|
| 2004 |
Baciu C, Cho KB, Gauld JW. Ring complexes of S-nitrosothiols with CU+: a density functional theory study. European Journal of Mass Spectrometry (Chichester, England). 10: 941-8. PMID 15775054 DOI: 10.1255/Ejms.698 |
0.329 |
|
| 2004 |
Cho KB, Gauld JW. Quantum chemical calculations of the NHA bound nitric oxide synthase active site: O2 binding and implications for the catalytic mechanism. Journal of the American Chemical Society. 126: 10267-70. PMID 15315438 DOI: 10.1021/Ja049186I |
0.456 |
|
| 2003 |
Baciu C, Gauld JW. An assessment of theoretical methods for the calculation of accurate structures and S-N bond dissociation energies of S-nitrosothiols (RSNOs) Journal of Physical Chemistry A. 107: 9946-9952. DOI: 10.1021/Jp035205J |
0.336 |
|
| 2002 |
Rankin KN, Gauld JW, Boyd RJ. Density functional study of the proline-catalyzed direct aldol reaction Journal of Physical Chemistry A. 106: 5155-5159. DOI: 10.1021/Jp020079P |
0.418 |
|
| 2002 |
Ban F, Rankin KN, Gauld JW, Boyd RJ. Recent applications of density functional theory calculations to biomolecules Theoretical Chemistry Accounts. 108: 1-11. DOI: 10.1007/S00214-002-0344-Z |
0.414 |
|
| 2001 |
Ban F, Gauld JW, Boyd RJ. Modeling the action of an antitumor drug: a density functional theory study of the mechanism of tirapazamine. Journal of the American Chemical Society. 123: 7320-5. PMID 11472160 DOI: 10.1021/Ja010772A |
0.416 |
|
| 2001 |
Rankin KN, Gauld JW, Boyd RJ. Hydrogen-bond mediated catalysis: the aminolysis of 6-chloropyrimidine as catalyzed by derivatives of uracil. Journal of the American Chemical Society. 123: 2047-52. PMID 11456828 DOI: 10.1021/Ja0038373 |
0.414 |
|
| 2000 |
Gauld JW, Eriksson LA. Oxidative degradation of pyruvate formate-lyase Journal of the American Chemical Society. 122: 2035-2040. DOI: 10.1021/Ja992862+ |
0.35 |
|
| 1997 |
Gauld JW, Radom L. 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 mechanisms Journal of the American Chemical Society. 119: 9831-9839. DOI: 10.1021/Ja970785H |
0.383 |
|
| 1996 |
Gauld JW, Audier H, Fossey J, Radom L. Water-catalyzed interconversion of conventional and distonic radical cations: Methanol and methyleneoxonium radical cations Journal of the American Chemical Society. 118: 6299-6300. DOI: 10.1021/Ja960924F |
0.309 |
|
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