| 1 |
Molecular Structures and Solvation of Free Monomeric and Dimeric Ferriheme in Aqueous Solution: Insights from Molecular Dynamics Simulations and Extended X-ray Absorption Fine Structure Spectroscopy
Kuter D, Streltsov V, Davydova N, Venter GA, Naidoo KJ, Egan TJ
Inorganic Chemistry, 53(20), 10811, 2014 |
| 2 |
PNP Diminishes Guanosine Glycosidic Bond Strength Through Restrictive Ring Pucker as a Precursor to Phosphorylation
Barnett CB, Naidoo KJ
Journal of Physical Chemistry B, 117(20), 6019, 2013 |
| 3 |
Experimental and Time-Dependent Density Functional Theory Characterization of the UV-Visible Spectra of Monomeric and mu-Oxo Dimeric Ferriprotoporphyrin IX
Kuter D, Venter GA, Naidoo KJ, Egan TJ
Inorganic Chemistry, 51(19), 10233, 2012 |
| 4 |
Hydration-Determined Orientational Preferences in Aromatic Association from Benzene Dimer Free Energy Volumes
Gamieldien MR, Strumpfer J, Naidoo KJ
Journal of Physical Chemistry B, 116(1), 324, 2012 |
| 5 |
Using Solvent Binding and Dielectric Friction To Interpret the Hydration Behavior of Complex Anions
Matthews RP, Venter GA, Naidoo KJ
Journal of Physical Chemistry B, 115(5), 1045, 2011 |
| 6 |
The Extent of Conformational Rigidity Determines Hydration in Nonaromatic Hexacyclic Systems
Boscaino A, Naidoo KJ
Journal of Physical Chemistry B, 115(11), 2608, 2011 |
| 7 |
Molecular Details from Computational Reaction Dynamics for the Cellobiohydrolase I Glycosylation Reaction
Barnett CB, Wilkinson KA, Naidoo KJ
Journal of the American Chemical Society, 133(48), 19474, 2011 |
| 8 |
Experimentally Consistent Ion Association Predicted for Metal Solutions from Free Energy Simulations
Matthews RP, Naidoo KJ
Journal of Physical Chemistry B, 114(21), 7286, 2010 |
| 9 |
Ring Puckering: A Metric for Evaluating the Accuracy of AM1, PM3, PM3CARB-1, and SCC-DFTB Carbohydrate QM/MM Simulations
Barnett CB, Naidoo KJ
Journal of Physical Chemistry B, 114(51), 17142, 2010 |
| 10 |
Pyranose Ring Transition State Is Derived from Cellobiohydrolase I Induced Conformational Stability and Glycosidic Bond Polarization
Barnett CB, Wilkinson KA, Naidoo KJ
Journal of the American Chemical Society, 132(37), 12800, 2010 |
