Kevin J. Naidoo

20 papers Journal 20

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