| 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 | 329 | 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 | 175 | 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 | 127 | 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 | 103 | 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 | 86 | 2001 |
| Glycosyltransferase gene expression profiles classify cancer types and propose prognostic subtypes J Ashkani, KJ Naidoo Scientific reports 6 (1), 26451, 2016 | 84 | 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 | 84 | 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 | 79 | 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 | 69 | 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 | 64 | 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 | 62 | 1994 |
| 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 | 60 | 2011 |
| 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 | 59 | 2005 |
| Denoising autoencoder self-organizing map (DASOM) C Ferles, Y Papanikolaou, KJ Naidoo Neural Networks 105, 112-131, 2018 | 58 | 2018 |
| 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 | 56 | 2001 |
| 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 | 54 | 1999 |
| 71.36 The oldest mathematical artefact J Bogoshi, K Naidoo, J Webb The Mathematical Gazette 71 (458), 294-294, 1987 | 54 | 1987 |
| 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 | 53 | 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 | 53 | 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 | 52 | 2010 |
