Kevin J Naidoo
Kevin J Naidoo
Professor of Scientific Computing and Physical Chemistry, University of Cape Town, South Africa
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Cited by
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Carbohydrate solution simulations: producing a force field with experimentally consistent primary alcohol rotational frequencies and populations
M Kuttel, JW Brady, KJ Naidoo
Journal of computational chemistry 23 (13), 1236-1243, 2002
Haemozoin (β-haematin) biomineralization occurs by self-assembly near the lipid/water interface
TJ Egan, JYJ Chen, KA de Villiers, TE Mabotha, KJ Naidoo, KK Ncokazi, ...
FEBS letters 580 (21), 5105-5110, 2006
Molecular properties related to the anomalous solubility of β-cyclodextrin
KJ Naidoo, JYJ Chen, JLM Jansson, G Widmalm, A Maliniak
The Journal of Physical Chemistry B 108 (14), 4236-4238, 2004
Ring puckering: a metric for evaluating the accuracy of AM1, PM3, PM3CARB-1, and SCC-DFTB carbohydrate QM/MM simulations
CB Barnett, KJ Naidoo
The Journal of Physical Chemistry B 114 (51), 17142-17154, 2010
Water structure about the dimer and hexamer repeat units of amylose from molecular dynamics computer simulations
KJ Naidoo, M Kuttel
Journal of Computational Chemistry 22 (4), 445-456, 2001
Glycosyltransferase gene expression profiles classify cancer types and propose prognostic subtypes
J Ashkani, KJ Naidoo
Scientific reports 6 (1), 26451, 2016
Calculation of the Ramachandran potential of mean force for a disaccharide in aqueous solution
KJ Naidoo, JW Brady
Journal of the American Chemical Society 121 (10), 2244-2252, 1999
Molecular dynamics and NMR study of the α (1→ 4) and α (1→ 6) glycosidic linkages: maltose and isomaltose
RB Best, GE Jackson, KJ Naidoo
The Journal of Physical Chemistry B 105 (20), 4742-4751, 2001
Implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solution
R Rajamani, KJ Naidoo, J Gao
Journal of computational chemistry 24 (14), 1775-1781, 2003
Stereoelectronic and solvation effects determine hydroxymethyl conformational preferences in monosaccharides
CB Barnett, KJ Naidoo
The Journal of Physical Chemistry B 112 (48), 15450-15459, 2008
Melting of two‐dimensional colloidal crystals: A simulation study of the Yukawa system
KJ Naidoo, J Schnitker
The Journal of chemical physics 100 (4), 3114-3121, 1994
Free energy surfaces for the α (1→ 4)-glycosidic linkage: implications for polysaccharide solution structure and dynamics
MM Kuttel, KJ Naidoo
The Journal of Physical Chemistry B 109 (15), 7468-7474, 2005
Denoising autoencoder self-organizing map (DASOM)
C Ferles, Y Papanikolaou, KJ Naidoo
Neural Networks 105, 112-131, 2018
Acceleration of the GAMESS‐UK electronic structure package on graphical processing units
KA Wilkinson, P Sherwood, MF Guest, KJ Naidoo
Journal of computational chemistry 32 (10), 2313-2318, 2011
71.36 The oldest mathematical artefact
J Bogoshi, K Naidoo, J Webb
The Mathematical Gazette 71 (458), 294-294, 1987
Computational investigations into the potential use of poly (benzyl phenyl ether) dendrimers as supports for organometallic catalysts
KJ Naidoo, SJ Hughes, JR Moss
Macromolecules 32 (2), 331-341, 1999
Modeling platinum group metal complexes in aqueous solution
A Lienke, G Klatt, DJ Robinson, KR Koch, KJ Naidoo
Inorganic Chemistry 40 (10), 2352-2357, 2001
Molecular details from computational reaction dynamics for the cellobiohydrolase I glycosylation reaction
CB Barnett, KA Wilkinson, KJ Naidoo
Journal of the American Chemical Society 133 (48), 19474-19482, 2011
Free Energies from Adaptive Reaction Coordinate Forces (FEARCF): an application to ring puckering
CB Barnett, KJ Naidoo
Molecular Physics 107 (8-12), 1243-1250, 2009
Pyranose ring transition state is derived from cellobiohydrolase I induced conformational stability and glycosidic bond polarization
CB Barnett, KA Wilkinson, KJ Naidoo
Journal of the American Chemical Society 132 (37), 12800-12803, 2010
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