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ORCIDKevin J. Naidoo
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2020 – today
- 2023
[j20]Hikmet Emre Kaya, Kevin J. Naidoo
:
CytoCopasi: a chemical systems biology target and drug discovery visual data analytics platform. Bioinform. 39(12) (2023)- [j19]Matthew Coulson, Christos Ferles, Simon Winberg, Kevin J. Naidoo:
Growing Hierarchical Self-Organising Representation Map (GHSORM). Inf. Sci. 642: 119121 (2023) - [j18]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): 3227-3229 (2023) - [j17]Kevin J. Naidoo, Kenneth M. Merz Jr., Guo-Wei Wei:
Modeling Reactions from Chemical Theories to Machine Learning. J. Chem. Inf. Model. 63(23): 7273 (2023) - 2022
- [j16]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): 1802-1813 (2022) - 2021
- [j15]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): 666-675 (2021) - 2020
- [j14]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): 1917-1921 (2020) - [j13]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): 5290-5295 (2020)
2010 – 2019
- 2019
- [j12]Tharindu Senapathi, Simon Bray, Christopher B. Barnett, Björn A. Grüning, Kevin J. Naidoo:
Biomolecular Reaction and Interaction Dynamics Global Environment (BRIDGE). Bioinform. 35(18): 3508-3509 (2019) - 2018
- [j11]Christos Ferles, Yannis Papanikolaou, Kevin J. Naidoo:
Denoising Autoencoder Self-Organizing Map (DASOM). Neural Networks 105: 112-131 (2018) - 2017
- [j10]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): 1789-1798 (2017) - 2016
- [j9]Christopher B. Barnett, Kiyoko F. Aoki-Kinoshita, Kevin J. Naidoo:
The Glycome Analytics Platform: an integrative framework for glycobioinformatics. Bioinform. 32(19): 3005-3011 (2016) - 2015
- [j8]Kyle D. Fernandes, C. Alicia Renison, Kevin J. Naidoo:
Quantum supercharger library: Hyper-parallelism of the Hartree-Fock method. J. Comput. Chem. 36(18): 1399-1409 (2015) - [j7]C. Alicia Renison, Kyle D. Fernandes, Kevin J. Naidoo:
Quantum supercharger library: Hyper-parallel integral derivatives algorithms for ab initio QM/MM dynamics. J. Comput. Chem. 36(18): 1410-1419 (2015) - 2014
- [j6]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): 3362-3372 (2014) - 2011
- [j5]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): 2313-2318 (2011) - 2010
- [j4]Johan Strümpfer, Kevin J. Naidoo:
Computing free energy hypersurfaces for anisotropic intermolecular associations. J. Comput. Chem. 31(2): 308-316 (2010)
2000 – 2009
- 2003
- [j3]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): 1775-1781 (2003) - 2002
- [j2]Michelle Kuttel, John 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): 1236-1243 (2002) - 2001
- [j1]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): 445-456 (2001)
Coauthor Index
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