Kevin J. Naidoo

According to our database, Kevin J. Naidoo authored at least 20 papers between 2001 and 2023.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2023

Modeling Reactions from Chemical Theories to Machine Learning.

Kevin J. Naidoo, Kenneth M. Merz Jr., Guo-Wei Wei

J. Chem. Inf. Model., December, 2023

CytoCopasi: a chemical systems biology target and drug discovery visual data analytics platform.

Hikmet Emre Kaya, Kevin J. Naidoo

Bioinform., December, 2023

Guidelines for Reporting Molecular Dynamics Simulations in JCIM Publications.

Thereza A. Soares, Zoe Cournia, Kevin J. Naidoo, Rommie E. Amaro, Habibah A. Wahab, Kenneth M. Merz Jr.

J. Chem. Inf. Model., June, 2023

Growing Hierarchical Self-Organising Representation Map (GHSORM).

Matthew Coulson, Christos Ferles, Simon Winberg, Kevin J. Naidoo

Inf. Sci., 2023

2022

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

Tomás Bruce-Chwatt, Kevin J. Naidoo

J. Comput. Chem., 2022

2021

Anisotropic numerical potentials for coarse-grained modeling from high-speed multidimensional lookup table and interpolation algorithms.

Ananya Gangopadhyay, Simon Winberg, Kevin J. Naidoo

J. Comput. Chem., 2021

2020

ProtoCaller: Robust Automation of Binding Free Energy Calculations.

Miroslav Suruzhon, Tharindu Senapathi, Michael S. Bodnarchuk, Russell C. Viner, Ian D. Wall, Christopher B. Barnett, Kevin J. Naidoo, Jonathan W. Essex

J. Chem. Inf. Model., 2020

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

Tharindu Senapathi, Miroslav Suruzhon, Christopher B. Barnett, Jonathan W. Essex, Kevin J. Naidoo

J. Chem. Inf. Model., 2020

2019

Biomolecular Reaction and Interaction Dynamics Global Environment (BRIDGE).

Tharindu Senapathi, Simon Bray, Christopher B. Barnett, Björn A. Grüning, Kevin J. Naidoo

Bioinform., 2019

2018

Denoising Autoencoder Self-Organizing Map (DASOM).

Christos Ferles, Yannis Papanikolaou, Kevin J. Naidoo

Neural Networks, 2018

2017

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

Ian L. Rogers, Kevin J. Naidoo

J. Comput. Chem., 2017

2016

The Glycome Analytics Platform: an integrative framework for glycobioinformatics.

Christopher B. Barnett, Kiyoko F. Aoki-Kinoshita, Kevin J. Naidoo

Bioinform., 2016

2015

Quantum supercharger library: Hyper-parallel integral derivatives algorithms for <i>ab initio</i> QM/MM dynamics.

C. Alicia Renison, Kyle D. Fernandes, Kevin J. Naidoo

J. Comput. Chem., 2015

Quantum supercharger library: Hyper-parallelism of the Hartree-Fock method.

Kyle D. Fernandes, C. Alicia Renison, Kevin J. Naidoo

J. Comput. Chem., 2015

2014

Computational Rationale for the Selective Inhibition of the Herpes Simplex Virus Type 1 Uracil-DNA Glycosylase Enzyme.

Umraan Hendricks, Werner Crous, Kevin J. Naidoo

J. Chem. Inf. Model., 2014

2011

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

Karl A. Wilkinson, Paul Sherwood, Martyn F. Guest, Kevin J. Naidoo

J. Comput. Chem., 2011

2010

Computing free energy hypersurfaces for anisotropic intermolecular associations.

Johan Strümpfer, Kevin J. Naidoo

J. Comput. Chem., 2010

2003

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

Ramkumar Rajamani, Kevin J. Naidoo, Jiali Gao

J. Comput. Chem., 2003

2002

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

Michelle Kuttel, John W. Brady, Kevin J. Naidoo

J. Comput. Chem., 2002

2001

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

Kevin J. Naidoo, Michelle Kuttel

J. Comput. Chem., 2001