K. Naidoo

发表

AM1/d-CB1: A Semiempirical Model for QM/MM Simulations of Chemical Glycobiology Systems.

Jiali Gao, Kevin J Naidoo, Jiali Gao, 2014, Journal of chemical theory and computation.

Conformational preferences of plumbagin with phenyl-1-thioglucoside conjugates in solution and bound to MshB determined by aromatic association.

Ian L. Rogers, K. Naidoo, D. Gammon, 2013, Carbohydrate research.

FEARCF a multidimensional free energy method for investigating conformational landscapes and chemical reaction mechanisms

K. Naidoo, 2011 .

Molecular Associations Determined from Free Energy Calculations

K. Naidoo, 2010 .

Glycosyltransferase Gene Expression Profiles Classify Cancer Types and Propose Prognostic Subtypes

J. Ashkani, K. Naidoo, 2016, Scientific Reports.

Free energy surfaces for the alpha(1 --> 4)-glycosidic linkage: implications for polysaccharide solution structure and dynamics.

M. Kuttel, K. Naidoo, 2005, The journal of physical chemistry. B.

Pyranose ring transition state is derived from cellobiohydrolase I induced conformational stability and glycosidic bond polarization.

Christopher B. Barnett, Karl A. Wilkinson, K. Naidoo, 2010, Journal of the American Chemical Society.

Haemozoin (β‐haematin) biomineralization occurs by self‐assembly near the lipid/water interface

T. Egan, B. Wood, D. McNaughton, 2006, FEBS letters.

The role of water in the design of glycosidic linkage flexibility

Jeff Z. Y. Chen, K. Naidoo, 2003 .

Water structure about the dimer and hexamer repeat units of amylose from molecular dynamics computer simulations

M. Kuttel, K. Naidoo, 2001, J. Comput. Chem..

Chapter 1 Molecular Associations Determined from Free Energy Calculations

K. Naidoo, 2010 .

Conformational flexibility of sulphur linked saccharides a possible key to their glycosidase inhibitor activity

K. Naidoo, G. Venter, Richard P. Matthews, 2008 .

Multidimensional free energy volumes offer unique insights into reaction mechanisms, molecular conformation and association.

K. Naidoo, 2012, Physical chemistry chemical physics : PCCP.

The application of simulated annealing to the conformational analysis of disaccharides

J. Brady, K. Naidoo, 1997 .

Interpreting medium ring canonical conformers by a triangular plane tessellation of the macrocycle.

Christopher B. Barnett, K. Naidoo, Pegah Khalili, 2013, The Journal of chemical physics.

Modelling molecular structure and reactivity in biological systems

K. Naidoo, Computational Chemists, 2006 .

FORCE-FIELD PARAMETERISATION, SYNTHESIS AND CRYSTAL STRUCTURE OF A NOVEL TRICARBONYLCHROMIUM ARENE COMPLEX

S. Hughes, J. R. Moss, A. Batsanov, 1999 .

Molecular mechanisms from reaction coordinate graph enabled multidimensional free energies illustrated on water dimer hydrogen bonding

K. Naidoo, Tomás Bruce-Chwatt, 2022, J. Comput. Chem..

Computational Investigations into the Potential Use of Poly(benzyl phenyl ether) Dendrimers as Supports for Organometallic Catalysts

J. R. Moss, K. Naidoo, A. S. Hughes, 1999 .

Contact ion pair between Na+ and PtCl(6)(2-) favored in methanol.

K. R. Koch, K. Naidoo, A. N. Westra, 2003, Journal of the American Chemical Society.

Geometric hydration shells for anionic platinum group metal chloro complexes.

K. R. Koch, K. Naidoo, G. Klatt, 2002, Inorganic chemistry.

Modeling platinum group metal complexes in aqueous solution.

K. R. Koch, K. Naidoo, A. Lienke, 2001, Inorganic chemistry.

71.36 The oldest mathematical artefact

K. Naidoo, Jonas Bogoshi, J. Webb, 1987, The Mathematical Gazette.

Denoising Autoencoder Self-Organizing Map (DASOM)

Yannis Papanikolaou, Christos Ferles, Kevin J. Naidoo, 2018, Neural Networks.

An enzyme-initiated Smiles rearrangement enables the development of an assay of MshB, the GlcNAc-Ins deacetylase of mycothiol biosynthesis.

E. Strauss, K. Naidoo, Dirk A. Lamprecht, 2012, Organic & biomolecular chemistry.

Optimal configurations of "capped" beta-cyclodextrin dimers in water maximise hydrophobic association.

K. Naidoo, C. Jaime, M. R. Gamieldien, 2010, Chemphyschem : a European journal of chemical physics and physical chemistry.

Molecular Properties Related to the Anomalous Solubility of β-Cyclodextrin

A. Maliniak, G. Widmalm, Jeff Z. Y. Chen, 2004 .

Multidimensional Free Energy and Accelerated Quantum Library Methods Provide a Gateway to Glycoenzyme Conformational, Electronic, and Reaction Mechanisms.

Tharindu Senapathi, K. Naidoo, M. Hillebrand, 2021, Accounts of chemical research.

Solution structures of chloroquine-ferriheme complexes modeled using MD simulation and investigated by EXAFS spectroscopy.

T. Egan, V. Streltsov, D. Kuter, 2016, Journal of inorganic biochemistry.

Evaluating AM1/d-CB1 for Chemical Glycobiology QM/MM Simulations.

Kevin J Naidoo, K. Govender, K. Naidoo, 2014, Journal of chemical theory and computation.

The extent of conformational rigidity determines hydration in nonaromatic hexacyclic systems.

K. Naidoo, Annalisa Boscaino, 2011, Journal of Physical Chemistry B.

C-2-aryl O-substituted HI-236 derivatives as non-nucleoside HIV-1 reverse-transcriptase inhibitors.

Christopher M. Bailey, K. Anderson, M. Petersen, 2008, Bioorganic & medicinal chemistry.

Calculating Ring Pucker Free Energy Surfaces From Reaction Coordinate Forces

Christopher B. Barnett, K. Naidoo, 2009 .

The synthesis, characterization and properties of alkyl complexes of the type [Cp*Fe(CO)2R] (Cp*=η5-C5(CH3)5; R=n-C3H7 to n-C12H25); the X-ray crystal and molecular structure of [Cp*Fe(CO)2(n-C5H11)] and molecular orbital and density functional calculations on the β-hydride elimination of [CpFe(CO)2

J. R. Moss, K. Naidoo, C. F. Marais, 1999 .

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.

T. Egan, V. Streltsov, D. Kuter, 2014, Inorganic chemistry.

AN NMR INVESTIGATION INTO THE DYNAMICS OF PANOSE, AN α(1→4) AND α(1→6)-LINKED TRISACCHARIDE

R. Best, G. Jackson, K. Naidoo, 2002 .

Comparative ligand structural analytics illustrated on variably glycosylated MUC1 antigen–antibody binding

Christopher B. Barnett, Tharindu Senapathi, K. Naidoo, 2020, Beilstein journal of organic chemistry.

Profiling transition-state configurations on the Trypanosoma cruzi trans-sialidase free-energy reaction surfaces.

Ian L. Rogers, K. Naidoo, 2015, The journal of physical chemistry. B.

MELTING OF TWO-DIMENSIONAL COLLOIDAL CRYSTALS : A SIMULATION STUDY OF THE YUKAWA SYSTEM

J. Schnitker, K. Naidoo, 1994 .

Two-dimensional melting revisited molecular dynamics simulations initiated with optical microscopy data

J. Weeks, J. Schnitker, K. Naidoo, 1993 .

Computing free energy hypersurfaces for anisotropic intermolecular associations

Kevin J. Naidoo, Johan Strümpfer, J. Strümpfer, 2009, J. Comput. Chem..

Quantum supercharger library: Hyper‐parallel integral derivatives algorithms for ab initio QM/MM dynamics

Kevin J. Naidoo, Kyle D. Fernandes, C. Alicia Renison, 2015, J. Comput. Chem..

Multidimensional Reaction Dynamics Reveal How the Enzyme TcTS Suppresses Competing Side Reactions and Their Side Products

Ian L. Rogers, K. Naidoo, 2016 .

Molecular Dynamics and NMR Study of the α(1→4) and α(1→6) Glycosidic Linkages: Maltose and Isomaltose

Kevin J. Naidoo, Robert B. Best, R. Best, 2001 .

Experimental and time-dependent density functional theory characterization of the UV-visible spectra of monomeric and μ-oxo dimeric ferriprotoporphyrin IX.

T. Egan, D. Kuter, K. Naidoo, 2012, Inorganic chemistry.

Ramachandran free-energy surfaces for disaccharides: trehalose, a case study.

M. Kuttel, K. Naidoo, 2005, Carbohydrate research.

Glycosidic linkage rotations determine amylose stretching mechanism.

M. Kuttel, K. Naidoo, 2005, Journal of the American Chemical Society.

Molecular dynamics simulations of a glycoprotein: the lectin from Erythrina corallodendron

J. Brady, K. Naidoo, 1997 .

Quantum supercharger library: Hyper‐parallelism of the Hartree–Fock method

Kevin J. Naidoo, Kyle D. Fernandes, C. Alicia Renison, 2015, J. Comput. Chem..

Glucose orientation and dynamics in alpha-, beta-, and gamma-cyclodextrins.

A. Maliniak, G. Widmalm, Jeff Z. Y. Chen, 2008, The journal of physical chemistry. B.

Free Energies from Adaptive Reaction Coordinate Forces (FEARCF): an application to ring puckering

Christopher B. Barnett, Kevin J. Naidoo, K. Naidoo, 2009 .

ProtoCaller: Robust Automation of Binding Free Energy Calculations

Jonathan W Essex, Christopher B. Barnett, Tharindu Senapathi, 2020, J. Chem. Inf. Model..

Hydration-determined orientational preferences in aromatic association from benzene dimer free energy volumes.

J. Strümpfer, K. Naidoo, M. R. Gamieldien, 2012, Journal of Physical Chemistry B.

Experimentally consistent ion association predicted for metal solutions from free energy simulations.

K. Naidoo, Richard P. Matthews, 2010, The journal of physical chemistry. B.

Carbohydrate solution simulations: Producing a force field with experimentally consistent primary alcohol rotational frequencies and populations

Kevin J. Naidoo, Michelle Kuttel, J. W. Brady, 2002, J. Comput. Chem..

Using solvent binding and dielectric friction to interpret the hydration behavior of complex anions.

K. Naidoo, G. Venter, Richard P. Matthews, 2011, The journal of physical chemistry. B.

Ring puckering: a metric for evaluating the accuracy of AM1, PM3, PM3CARB-1, and SCC-DFTB carbohydrate QM/MM simulations.

Christopher B. Barnett, Christopher B Barnett, Kevin J Naidoo, 2010, The journal of physical chemistry. B.

Tessellate & Montage: Molecular analytics of cyclic conformations

Christopher B. Barnett, Kevin J. Naidoo, K. Naidoo, 2017 .

Producing DFT/MM enzyme reaction trajectories from SCC‐DFTB/MM driving forces to probe the underlying electronics of a glycosyltransferase reaction

Kevin J. Naidoo, Ian L. Rogers, K. Naidoo, 2017, J. Comput. Chem..

Conformational preferences in diglycosyl disulfides: NMR and molecular modeling studies.

L. Szilágyi, K. Kövér, K. Fehér, 2011, Carbohydrate research.

Acceleration of the GAMESS‐UK electronic structure package on graphical processing units

Karl A. Wilkinson, KARL A. WILKINSON, PAUL SHERWOOD, 2011, J. Comput. Chem..

Growing Hierarchical Self-Organising Representation Map (GHSORM)

S. Winberg, K. Naidoo, C. Ferles, 2023, Inf. Sci..

Implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solution

Kevin J. Naidoo, Ramkumar Rajamani, Jiali Gao, 2003, J. Comput. Chem..

BRIDGE: An Open Platform for Reproducible High-Throughput Free Energy Simulations

Jonathan W Essex, Christopher B. Barnett, Tharindu Senapathi, 2020, J. Chem. Inf. Model..

Conformational and electrostatic analysis of SN1 donor analogue glycomimetic inhibitors of ST3Gal-I mammalian sialyltransferase.

K. Naidoo, W. Crous, 2016, Bioorganic & medicinal chemistry.

Simple Link Atom Saccharide Hybrid (SLASH) Treatment for Glycosidic Bonds at the QM/MM Boundary.

M. Field, K. Naidoo, W. Crous, 2014, Journal of chemical theory and computation.

Calculation of the Ramachandran Potential of Mean Force for a Disaccharide in Aqueous Solution

Kevin J. Naidoo, John W. Brady, J. Brady, 1999 .

Profiling transition-state configurations on the Trypanosoma cruzi trans-sialidase free-energy reaction surfaces.

Ian L. Rogers, K. Naidoo, 2015, The journal of physical chemistry. B.

Stereoelectronic and solvation effects determine hydroxymethyl conformational preferences in monosaccharides.

Christopher B. Barnett, Christopher B Barnett, Kevin J Naidoo, 2008, The journal of physical chemistry. B.

NMR studies of molecular conformations in alpha-cyclodextrin.

A. Maliniak, G. Widmalm, K. Naidoo, 2008, The journal of physical chemistry. B.

Acceleration of the GAMESS‐UK electronic structure package on graphical processing units

Karl A. Wilkinson, P. Sherwood, M. Guest, 2011, J. Comput. Chem..