Kevin J. Naidoo

Publication Activity (10 Years)

Years Active: 2001-2023
Publications (10 Years): 12

Top Topics

Molecular Mechanisms

Hierarchically Structured

Chemical Reaction

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

Publications

Kevin J. Naidoo, Kenneth M. Merz Jr., Guo-Wei Wei
Modeling Reactions from Chemical Theories to Machine Learning. J. Chem. Inf. Model. 63 (23) (2023)
Hikmet Emre Kaya, Kevin J. Naidoo
CytoCopasi: a chemical systems biology target and drug discovery visual data analytics platform. Bioinform. 39 (12) (2023)
Matthew Coulson, Christos Ferles, Simon Winberg, Kevin J. Naidoo
Growing Hierarchical Self-Organising Representation Map (GHSORM). Inf. Sci. 642 (2023)
Thereza A. Soares, Zoe Cournia, Kevin J. Naidoo, Rommie E. Amaro, Habibah A. Wahab, Kenneth M. Merz Jr.
Guidelines for Reporting Molecular Dynamics Simulations in JCIM Publications. J. Chem. Inf. Model. 63 (11) (2023)
Tomás Bruce-Chwatt, Kevin J. Naidoo
Molecular mechanisms from reaction coordinate graph enabled multidimensional free energies illustrated on water dimer hydrogen bonding. J. Comput. Chem. 43 (26) (2022)
Ananya Gangopadhyay, Simon Winberg, Kevin J. Naidoo
Anisotropic numerical potentials for coarse-grained modeling from high-speed multidimensional lookup table and interpolation algorithms. J. Comput. Chem. 42 (10) (2021)
Miroslav Suruzhon, Tharindu Senapathi, Michael S. Bodnarchuk, Russell C. Viner, Ian D. Wall, Christopher B. Barnett, Kevin J. Naidoo, Jonathan W. Essex
ProtoCaller: Robust Automation of Binding Free Energy Calculations. J. Chem. Inf. Model. 60 (4) (2020)
Tharindu Senapathi, Miroslav Suruzhon, Christopher B. Barnett, Jonathan W. Essex, Kevin J. Naidoo
BRIDGE: An Open Platform for Reproducible High-Throughput Free Energy Simulations. J. Chem. Inf. Model. 60 (11) (2020)
Tharindu Senapathi, Simon Bray, Christopher B. Barnett, Björn A. Grüning, Kevin J. Naidoo
Biomolecular Reaction and Interaction Dynamics Global Environment (BRIDGE). Bioinform. 35 (18) (2019)
Christos Ferles, Yannis Papanikolaou, Kevin J. Naidoo
Denoising Autoencoder Self-Organizing Map (DASOM). Neural Networks 105 (2018)
Ian L. Rogers, Kevin J. Naidoo
Producing DFT/MM enzyme reaction trajectories from SCC-DFTB/MM driving forces to probe the underlying electronics of a glycosyltransferase reaction. J. Comput. Chem. 38 (20) (2017)
Christopher B. Barnett, Kiyoko F. Aoki-Kinoshita, Kevin J. Naidoo
The Glycome Analytics Platform: an integrative framework for glycobioinformatics. Bioinform. 32 (19) (2016)
Kyle D. Fernandes, C. Alicia Renison, Kevin J. Naidoo
Quantum supercharger library: Hyper-parallelism of the Hartree-Fock method. J. Comput. Chem. 36 (18) (2015)
C. Alicia Renison, Kyle D. Fernandes, Kevin J. Naidoo
QM/MM dynamics. J. Comput. Chem. 36 (18) (2015)
Umraan Hendricks, Werner Crous, Kevin J. Naidoo
Computational Rationale for the Selective Inhibition of the Herpes Simplex Virus Type 1 Uracil-DNA Glycosylase Enzyme. J. Chem. Inf. Model. 54 (12) (2014)
Karl A. Wilkinson, Paul Sherwood, Martyn F. Guest, Kevin J. Naidoo
Acceleration of the GAMESS-UK electronic structure package on graphical processing units. J. Comput. Chem. 32 (10) (2011)
Johan Strümpfer, Kevin J. Naidoo
Computing free energy hypersurfaces for anisotropic intermolecular associations. J. Comput. Chem. 31 (2) (2010)
Ramkumar Rajamani, Kevin J. Naidoo, Jiali Gao
Implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solution. J. Comput. Chem. 24 (14) (2003)
Michelle Kuttel, J. W. Brady, Kevin J. Naidoo
Carbohydrate solution simulations: Producing a force field with experimentally consistent primary alcohol rotational frequencies and populations. J. Comput. Chem. 23 (13) (2002)
Kevin J. Naidoo, Michelle Kuttel
Water structure about the dimer and hexamer repeat units of amylose from molecular dynamics computer simulations. J. Comput. Chem. 22 (4) (2001)