Chris-Kriton Skylaris
Orcid: 0000-0003-0258-3433
According to our database1,
Chris-Kriton Skylaris
authored at least 11 papers
between 2009 and 2023.
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Bibliography
2023
Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins.
J. Chem. Inf. Model., May, 2023
2022
2021
ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields.
J. Chem. Inf. Model., 2021
2020
The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
J. Chem. Inf. Model., 2020
Corrigendum to "Total-energy calculations on a real space grid with localised functions and a plane-wave basis" [Comput. Phys. Comm. 147/3 (2002) 788-802].
Comput. Phys. Commun., 2020
2015
Optimised three-dimensional Fourier interpolation: An analysis of techniques and application to a linear-scaling density functional theory code.
Comput. Phys. Commun., 2015
Generating Optimized Fourier Interpolation Routines for Density Functional Theory Using SPIRAL.
Proceedings of the 2015 IEEE International Parallel and Distributed Processing Symposium, 2015
2013
Porting ONETEP to graphical processing unit-based coprocessors. 1. FFT box operations.
J. Comput. Chem., 2013
Natural bond orbital analysis in the ONETEP code: Applications to large protein systems.
J. Comput. Chem., 2013
2011
Interrogation of the Protein-Protein Interactions between Human BRCA2 BRC Repeats and RAD51 Reveals Atomistic Determinants of Affinity.
PLoS Comput. Biol., 2011
2009
Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP.
Comput. Phys. Commun., 2009