K
Kevin J. Naidoo
Researcher at University of Cape Town
Publications - 84
Citations - 2070
Kevin J. Naidoo is an academic researcher from University of Cape Town. The author has contributed to research in topics: Reaction coordinate & Molecular dynamics. The author has an hindex of 25, co-authored 81 publications receiving 1908 citations. Previous affiliations of Kevin J. Naidoo include University of Michigan & Cornell University.
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Carbohydrate solution simulations: producing a force field with experimentally consistent primary alcohol rotational frequencies and populations.
TL;DR: In this article, a CHARMM carbohydrate solution force field (CSFF) was proposed for nanosecond molecular dynamics computer simulations, which was derived from a recently published sugar parameter set.
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Haemozoin (β-haematin) biomineralization occurs by self-assembly near the lipid/water interface
Timothy J. Egan,Jack Chen,Katherine A. de Villiers,Tebogo E. Mabotha,Kevin J. Naidoo,Kanyile K. Ncokazi,Steven J. Langford,Donald McNaughton,Shveta Pandiancherri,Bayden R. Wood +9 more
TL;DR: It is found that β‐haematin (synthetic haemozoin) forms rapidly under physiologically realistic conditions near octanol/water, pentanol/ water and lipid/water interfaces, demonstrating that this substance probably self‐assembles near a lipid/ water interface in vivo.
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Molecular Properties Related to the Anomalous Solubility of β-Cyclodextrin
TL;DR: In this article, trajectories generated in molecular dynamics (MD) computer simulations and pulse-field-gradient spin−echo nuclear magnetic resonance (PGSE NMR) experiments were used to investigate the molecular origin of the anomalous solubility of β-cyclodextrin (CD) in water.
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Ring Puckering: A Metric for Evaluating the Accuracy of AM1, PM3, PM3CARB-1, and SCC-DFTB Carbohydrate QM/MM Simulations
TL;DR: It is shown that the complete free energy of puckering is required to evaluate the accuracy of semiempirical methods used to study reactions involving carbohydrates, and it is found that reducing the free energy space to lower dimensions results in near meaningless minimum energy pathways.
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Water structure about the dimer and hexamer repeat units of amylose from molecular dynamics computer simulations
TL;DR: In this article, a set of molecular dynamics trajectories of maltose in vacuum and water for solute imposed structuring on the solvent were analyzed using Voronoi polyhedra (VP) analysis.