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Multiscale Computational Study on the Catalytic Mechanism of the Nonmetallo Amidase Maleamate Amidohydrolase (NicF).
J Phys Chem A. 2019 Sep 12;123(36):7710-7719. doi: 10.1021/acs.jpca.9b05914. Epub 2019 Sep 3.
J Phys Chem A. 2019.
PMID: 31433182
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.
Ion BF, et al.
Int J Mol Sci. 2012 Oct 11;13(10):12994-3011. doi: 10.3390/ijms131012994.
Int J Mol Sci. 2012.
PMID: 23202934
Free PMC article.
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Computational investigations on the catalytic mechanism of maleate isomerase: the role of the active site cysteine residues.
Dokainish HM, Ion BF, Gauld JW.
Dokainish HM, et al. Among authors: ion bf.
Phys Chem Chem Phys. 2014 Jun 28;16(24):12462-74. doi: 10.1039/c4cp01342e.
Phys Chem Chem Phys. 2014.
PMID: 24827730
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A multi-scale computational study on the mechanism of Streptococcus pneumoniae Nicotinamidase (SpNic).
Ion BF, Kazim E, Gauld JW.
Ion BF, et al.
Molecules. 2014 Sep 29;19(10):15735-53. doi: 10.3390/molecules191015735.
Molecules. 2014.
PMID: 25268724
Free PMC article.
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QM/MM investigation of the discriminatory pre-transfer editing mechanism operated by Lysyl-tRNA synthetase.
Ion BF, Aboelnga MM, Gauld JW.
Ion BF, et al.
J Biomol Struct Dyn. 2024 Jan 10:1-9. doi: 10.1080/07391102.2023.2301054. Online ahead of print.
J Biomol Struct Dyn. 2024.
PMID: 38197420
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Ketamine Inhibition of the Pentameric Ligand-Gated Ion Channel GLIC.
Ion BF, Wells MM, Chen Q, Xu Y, Tang P.
Ion BF, et al.
Biophys J. 2017 Aug 8;113(3):605-612. doi: 10.1016/j.bpj.2017.06.041.
Biophys J. 2017.
PMID: 28793215
Free PMC article.
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