| 1 |
Computational Investigation into the Ni(SeNHC2(CN)(2))(2) and Ni(SNHC2(CN)(2))(2) Complexes as Potential Catalysts for Hydrogen Production
Abad KP, Bushnell EAC
Journal of Physical Chemistry A, 123(36), 7822, 2019 |
| 2 |
Assessment of Several DFT Functionals in Calculation of the Reduction Potentials for Ni-, Pd-, and Pt-Bis-ethylene-1,2-dithiolene and -Diselenolene Complexes
Bushnell EAC, Boyd RJ
Journal of Physical Chemistry A, 119(5), 911, 2015 |
| 3 |
A Density Functional Theory Investigation into the Binding of the Antioxidants Ergothioneine and Ovothiol to Copper
De Luna P, Bushnell EAC, Gauld JW
Journal of Physical Chemistry A, 117(19), 4057, 2013 |
| 4 |
Insights into the Catalytic Mechanism of Coral Allene Oxide Synthase: A Dispersion Corrected Density Functional Theory Study
Bushnell EAC, Gherib R, Gauld JW
Journal of Physical Chemistry B, 117(22), 6701, 2013 |
| 5 |
A Molecular Dynamics Examination on Mutation-Induced Catalase Activity in Coral Allene Oxide Synthase
De Luna P, Bushnell EAC, Gauld JW
Journal of Physical Chemistry B, 117(47), 14635, 2013 |
| 6 |
Model Iron-Oxo Species and the Oxidation of Imidazole: Insights into the Mechanism of OvoA and EgtB?
Bushnell EAC, Fortowsky GB, Gauld JW
Inorganic Chemistry, 51(24), 13351, 2012 |
| 7 |
A Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) Study on Ornithine Cyclodeaminase (OCD): A Tale of Two Iminiums
Ion BF, Bushnell EAC, De Luna P, Gauld JW
International Journal of Molecular Sciences, 13(10), 12994, 2012 |
| 8 |
Molecular Dynamics Investigation into Substrate Binding and Identity of the Catalytic Base in the Mechanism of Threonyl-tRNA Synthetase
Bushnell EAC, Huang WJ, Llano J, Gauld JW
Journal of Physical Chemistry B, 116(17), 5205, 2012 |
| 9 |
The alpha-Amino Group of the Threonine Substrate as The General Base During tRNA Aminoacylation: A New Version of Substrate-Assisted Catalysis Predicted by Hybrid DFT
Huang WJ, Bushnell EAC, Francklyn CS, Gauld JW
Journal of Physical Chemistry A, 115(45), 13050, 2011 |
| 10 |
Computational Insights into the Mechanism of Porphobilinogen Synthase
Erdtman E, Bushnell EAC, Gauld JW, Eriksson LA
Journal of Physical Chemistry B, 114(50), 16860, 2010 |
