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Items: 1 to 20 of 43

1.

A H2AX⁻CARP-1 Interaction Regulates Apoptosis Signaling Following DNA Damage.

Sekhar SC, Venkatesh J, Cheriyan VT, Muthu M, Levi E, Assad H, Meister P, Undyala VV, Gauld JW, Rishi AK.

Cancers (Basel). 2019 Feb 14;11(2). pii: E221. doi: 10.3390/cancers11020221.

2.

An Assessment of Computational Methods for Calculating Accurate Structures and Energies of Bio-Relevant Polysulfur/Selenium-Containing Compounds.

Nikoo S, Meister PJ, Hayward JJ, Gauld JW.

Molecules. 2018 Dec 14;23(12). pii: E3323. doi: 10.3390/molecules23123323.

3.

Unraveling the Critical Role Played by Ado762'OH in the Post-Transfer Editing by Archaeal Threonyl-tRNA Synthetase.

Aboelnga MM, Hayward JJ, Gauld JW.

J Phys Chem B. 2018 Jan 25;122(3):1092-1101. doi: 10.1021/acs.jpcb.7b10254. Epub 2018 Jan 11.

PMID:
29281289
4.

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

Aboelnga MM, Hayward JJ, Gauld JW.

Phys Chem Chem Phys. 2017 Sep 27;19(37):25598-25609. doi: 10.1039/c7cp02969a.

PMID:
28905057
5.

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

Dokainish HM, Simard DJ, Gauld JW.

J Phys Chem B. 2017 Jul 13;121(27):6570-6579. doi: 10.1021/acs.jpcb.7b04671. Epub 2017 Jun 29.

PMID:
28628315
6.

Roles of the Active Site Zn(II) and Residues in Substrate Discrimination by Threonyl-tRNA Synthetase: An MD and QM/MM Investigation.

Aboelnga MM, Gauld JW.

J Phys Chem B. 2017 Jun 29;121(25):6163-6174. doi: 10.1021/acs.jpcb.7b03782. Epub 2017 Jun 19.

PMID:
28592109
7.

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

Jarosz AP, Wei W, Gauld JW, Auld J, Özcan F, Aslan M, Mutus B.

Free Radic Biol Med. 2015 Dec;89:512-21. doi: 10.1016/j.freeradbiomed.2015.09.007. Epub 2015 Nov 4.

PMID:
26453916
8.

The Importance of the MM Environment and the Selection of the QM Method in QM/MM Calculations: Applications to Enzymatic Reactions.

Bushnell EA, Berryman VE, Gauld JW, Boyd RJ.

Adv Protein Chem Struct Biol. 2015;100:153-85. doi: 10.1016/bs.apcsb.2015.06.008. Epub 2015 Jul 17. Review.

PMID:
26415844
9.

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

Fortowsky GB, Simard DJ, Aboelnga MM, Gauld JW.

Biochemistry. 2015 Sep 22;54(37):5757-65. doi: 10.1021/acs.biochem.5b00588. Epub 2015 Sep 4.

PMID:
26322377
10.

A multi-scale computational study on the mechanism of Streptococcus pneumoniae Nicotinamidase (SpNic).

Ion BF, Kazim E, Gauld JW.

Molecules. 2014 Sep 29;19(10):15735-53. doi: 10.3390/molecules191015735.

11.

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

MacDonald CA, Bushnell EA, Gauld JW, Boyd RJ.

Phys Chem Chem Phys. 2014 Aug 14;16(30):16284-9. doi: 10.1039/c4cp01984a.

PMID:
24974917
12.

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

Dokainish HM, Ion BF, Gauld JW.

Phys Chem Chem Phys. 2014 Jun 28;16(24):12462-74. doi: 10.1039/c4cp01342e.

PMID:
24827730
13.

Multi-scale computational enzymology: enhancing our understanding of enzymatic catalysis.

Gherib R, Dokainish HM, Gauld JW.

Int J Mol Sci. 2013 Dec 31;15(1):401-22. doi: 10.3390/ijms15010401. Review.

14.

A molecular dynamics examination on mutation-induced catalase activity in coral allene oxide synthase.

De Luna P, Bushnell EA, Gauld JW.

J Phys Chem B. 2013 Nov 27;117(47):14635-41. doi: 10.1021/jp408486n. Epub 2013 Nov 14.

PMID:
24164352
15.

Insights into the catalytic mechanism of coral allene oxide synthase: a dispersion corrected density functional theory study.

Bushnell EA, Gherib R, Gauld JW.

J Phys Chem B. 2013 Jun 6;117(22):6701-10. doi: 10.1021/jp403405b. Epub 2013 May 29.

PMID:
23676102
16.

A density functional theory investigation into the binding of the antioxidants ergothioneine and ovothiol to copper.

De Luna P, Bushnell EA, Gauld JW.

J Phys Chem A. 2013 May 16;117(19):4057-65. doi: 10.1021/jp402514w. Epub 2013 May 2.

PMID:
23590643
17.
18.

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

Bushnell EA, Jamil R, Gauld JW.

J Biol Inorg Chem. 2013 Mar;18(3):343-55. doi: 10.1007/s00775-013-0978-4. Epub 2013 Jan 30.

PMID:
23361122
19.

Model iron-oxo species and the oxidation of imidazole: insights into the mechanism of OvoA and EgtB?

Bushnell EA, Fortowsky GB, Gauld JW.

Inorg Chem. 2012 Dec 17;51(24):13351-6. doi: 10.1021/ic3021172. Epub 2012 Dec 5.

PMID:
23215044
20.

A Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) study on Ornithine Cyclodeaminase (OCD): a tale of two iminiums.

Ion BF, Bushnell EA, Luna PD, Gauld JW.

Int J Mol Sci. 2012 Oct 11;13(10):12994-3011. doi: 10.3390/ijms131012994.

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