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Physical Chemistry Chemical Physics : PCCP|December 18, 2008
Protonation of guanine quartets and quartet stacks: insights from DFT studiesHaining Liu, James W GauldACS Omega|July 8, 2024
Computational Insights into Amide Bond Formation Catalyzed by the Condensation Domain of Nonribosomal Peptide SynthetasesBasel Mansour, James W GauldThe Journal of Physical Chemistry. B|April 16, 2009
Substrate-assisted catalysis in the aminoacyl transfer mechanism of histidyl-tRNA synthetase: a density functional theory studyHaining Liu, James W GauldACS Omega|November 17, 2022
Molecular Dynamics Investigation on the Effects of Protonation and Lysyl Hydroxylation on Sulfilimine Cross-links in Collagen IVAnupom Roy, James W GauldChemical Communications (Cambridge, England)|December 20, 2023
Sulfilimine bond formation in collagen IVAnupom Roy, James W GauldThe Journal of Physical Chemistry. B|November 15, 2012
Tautomerization in the UDP-galactopyranose mutase mechanism: a DFT-cluster and QM/MM investigationWenJuan Huang, James W GauldThe Journal of Physical Chemistry. B|February 28, 2008
DFT investigation on the mechanism of the deacetylation reaction catalyzed by LpxCJesse J Robinet, James W GauldBiochemistry|February 20, 2013
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 acidHisham M Dokainish, James W GauldJournal of Biomolecular Structure & Dynamics|November 1, 2023
Screening a library of potential competitive inhibitors against bacterial threonyl-tRNA synthetase: DFT calculationsMohamed M Aboelnga, James W GauldThe Journal of Physical Chemistry. B|December 27, 2005
Second half-reaction of nitric oxide synthase: computational insights into the initial step and key proposed intermediateKyung-Bin Cho, James W GauldPageof 7