Chris-Kriton Skylaris

Publication Activity (10 Years)

Years Active: 2009-2023
Publications (10 Years): 5

Top Topics

Series Expansion

Fourier Spectrum

Protein Families

Top Venues

J. Chem. Inf. Model.

J. Comput. Chem.

Comput. Phys. Commun.

Comput. Sci. Eng.

Publications

João Morado, Paul N. Mortenson, J. Willem M. Nissink, Jonathan W. Essex, Chris-Kriton Skylaris
Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins. J. Chem. Inf. Model. 63 (9) (2023)
Thomas W. Keal, Alin-Marin Elena, Alexey A. Sokol, Karen Stoneham, Matt I. J. Probert, Clotilde S. Cucinotta, David J. Willock, Andrew J. Logsdail, Andrea Zen, Phil J. Hasnip, Ian J. Bush, Matthew B. Watkins, Dario Alfè, Chris-Kriton Skylaris, Basile F. E. Curchod, Qiong Cai, Scott M. Woodley
Materials and Molecular Modeling at the Exascale. Comput. Sci. Eng. 24 (1) (2022)
João Morado, Paul N. Mortenson, Marcel L. Verdonk, Richard A. Ward, Jonathan W. Essex, Chris-Kriton Skylaris
ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields. J. Chem. Inf. Model. 61 (4) (2021)
Richard Bradshaw, Jacek Dziedzic, Chris-Kriton Skylaris, Jonathan W. Essex
The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields? J. Chem. Inf. Model. 60 (6) (2020)
Arash A. Mostofi, Chris-Kriton Skylaris, Peter D. Haynes, Mike C. Payne
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. 252 (2020)
Doru-Thom Popovici, Francis P. Russell, Karl A. Wilkinson, Chris-Kriton Skylaris, Paul H. J. Kelly, Franz Franchetti
Generating Optimized Fourier Interpolation Routines for Density Functional Theory Using SPIRAL. IPDPS (2015)
Francis P. Russell, Karl A. Wilkinson, Paul H. J. Kelly, Chris-Kriton Skylaris
Optimised three-dimensional Fourier interpolation: An analysis of techniques and application to a linear-scaling density functional theory code. Comput. Phys. Commun. 187 (2015)
Louis P. Lee, Daniel J. Cole, Mike C. Payne, Chris-Kriton Skylaris
Natural bond orbital analysis in the ONETEP code: Applications to large protein systems. J. Comput. Chem. 34 (6) (2013)
Karl A. Wilkinson, Chris-Kriton Skylaris
Porting ONETEP to graphical processing unit-based coprocessors. 1. FFT box operations. J. Comput. Chem. 34 (28) (2013)
Daniel J. Cole, Eeson Rajendra, Meredith Roberts-Thomson, Bryn Hardwick, Grahame J. McKenzie, Mike C. Payne, Ashok R. Venkitaraman, Chris-Kriton Skylaris
Interrogation of the Protein-Protein Interactions between Human BRCA2 BRC Repeats and RAD51 Reveals Atomistic Determinants of Affinity. PLoS Comput. Biol. 7 (7) (2011)
Nicholas D. M. Hine, Peter D. Haynes, Arash A. Mostofi, Chris-Kriton Skylaris, Mike C. Payne
Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP. Comput. Phys. Commun. 180 (7) (2009)