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The Journal of Physical Chemistry. B|October 30, 2013
A molecular dynamics examination on mutation-induced catalase activity in coral allene oxide synthasePhil De Luna, Eric A C Bushnell, James W Gauld
Molecules (Basel, Switzerland)|October 14, 2011
A QM/MM-based computational investigation on the catalytic mechanism of saccharopine reductaseJoel N Almasi, Eric A C Bushnell, James W Gauld
International Journal of Molecular Sciences|May 7, 2025
Insights into Active Site Cysteine Residues in Mycobacterium tuberculosis Enzymes: Potential Targets for Anti-Tuberculosis InterventionAbayomi S Faponle, James W Gauld, Sam P de Visser
The Journal of Physical Chemistry. A|February 17, 2007
A computational study on the interaction of the nitric oxide ions NO+ and NO- with the side groups of the aromatic amino acidsJesse J Robinet, Cristina Baciu, Kyung-Bin Cho, et al.
Organic Letters|July 28, 2006
Push-pull [2]pseudorotaxanes. Electronic control of threading by switching ON/OFF an intramolecular charge transferSarah J Vella, Jorge Tiburcio, James W Gauld, et al.
Molecules (Basel, Switzerland)|December 19, 2018
An Assessment of Computational Methods for Calculating Accurate Structures and Energies of Bio-Relevant Polysulfur/Selenium-Containing CompoundsSahar Nikoo, Paul J Meister, John J Hayward, et al.
The Journal of Physical Chemistry. B|April 10, 2012
Molecular dynamics investigation into substrate binding and identity of the catalytic base in the mechanism of Threonyl-tRNA synthetaseEric A C Bushnell, Wenjuan Huang, Jorge Llano, et al.
Molecules (Basel, Switzerland)|July 2, 2021
Molecular Dynamics Simulations of a Cytochrome P450 from Tepidiphilus thermophilus (P450-TT) Reveal How Its Substrate-Binding Channel OpensAbayomi S Faponle, Anupom Roy, Ayodeji A Adelegan, et al.
Physical Chemistry Chemical Physics : PCCP|June 28, 2019
The K2(9-ethylguanine)122+ quadruplex is more stable to unimolecular dissociation than the K(9-ethylguanine)8+ quadruplex in the gas phase: a BIRD, energy resolved SORI-CID, IRMPD spectroscopic, and computational studyMohammad Azargun, Paul J Meister, James W Gauld, et al.
Biochemistry|September 1, 2015
Substrate-Assisted and Enzymatic Pretransfer Editing of Nonstandard Amino Acids by Methionyl-tRNA SynthetaseGrant B Fortowsky, Daniel J Simard, Mohamed M Aboelnga, et al.
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