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Journal of Molecular Graphics & Modelling|May 31, 2022
Comparative QM/MM study on the inhibition mechanism of β-Hydroxynorvaline to Threonyl-tRNA synthetaseMohamed M Aboelnga, James W GauldJournal of the American Chemical Society|August 19, 2004
Quantum chemical calculations of the NHA bound nitric oxide synthase active site: O2 binding and implications for the catalytic mechanismKyung-Bin Cho, James W GauldThe Journal of Physical Chemistry. B|June 9, 2017
Roles of the Active Site Zn(II) and Residues in Substrate Discrimination by Threonyl-tRNA Synthetase: An MD and QM/MM InvestigationMohamed M Aboelnga, James W GauldThe Journal of Physical Chemistry. B|June 30, 2012
An active site water broadens substrate specificity in S-ribosylhomocysteinase (LuxS): a docking, MD, and QM/MM studyWenJuan Huang, Rami Gherib, James W GauldThe Journal of Physical Chemistry. B|August 12, 2010
Redox mechanism of glycosidic bond hydrolysis catalyzed by 6-phospho-alpha-glucosidase: a DFT studyWenjuan Huang, Jorge Llano, James W GauldJournal of Computational Chemistry|September 6, 2012
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-LOXEric A C Bushnell, James W GauldMolecules (Basel, Switzerland)|August 26, 2023
Applications and Potential of In Silico Approaches for Psychedelic ChemistrySedat Karabulut, Harpreet Kaur, James W GauldACS Chemical Neuroscience|February 21, 2024
Uncovering Structure-Activity Relationships of Phenethylamines: Paving the Way for Innovative Mental Health TreatmentsSedat Karabulut, Harpreet Kaur, James W GauldThe Journal of Physical Chemistry. B|April 3, 2009
A DFT study of nucleobase dealkylation by the DNA repair enzyme AlkBHaining Liu, Jorge Llano, James W GauldMolecules (Basel, Switzerland)|October 1, 2014
A multi-scale computational study on the mechanism of Streptococcus pneumoniae Nicotinamidase (SpNic)Bogdan F Ion, Erum Kazim, James W GauldPageof 7