Biomolecular force field parameterization via atoms-in-molecule electron density partitioning DJ Cole, JZ Vilseck, J Tirado-Rives, MC Payne, WL Jorgensen
Journal of chemical theory and computation 12 (5), 2312-2323, 2016
142 2016 The ONETEP linear-scaling density functional theory program JCA Prentice, J Aarons, JC Womack, AEA Allen, L Andrinopoulos, ...
The Journal of Chemical Physics 152 (17), 174111, 2020
134 2020 QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics JT Horton, AEA Allen, LS Dodda, DJ Cole
Journal of chemical information and modeling 59 (4), 1366-1381, 2019
100 2019 Applications of large-scale density functional theory in biology DJ Cole, NDM Hine
Journal of Physics: Condensed Matter 28 (39), 393001, 2016
100 2016 Linear atomic cluster expansion force fields for organic molecules: beyond rmse DP Kovács, C Oord, J Kucera, AEA Allen, DJ Cole, C Ortner, G Csányi
Journal of chemical theory and computation 17 (12), 7696-7711, 2021
98 2021 Ion adsorption at the graphene/electrolyte interface DJ Cole, PK Ang, KP Loh
The Journal of Physical Chemistry Letters 2 (14), 1799-1803, 2011
97 2011 Development of a classical force field for the oxidized Si surface: Application to hydrophilic wafer bonding DJ Cole, MC Payne, G Csányi, S Mark Spearing, L Colombi Ciacchi
The Journal of chemical physics 127 (20), 2007
96 2007 Electrostatic considerations affecting the calculated HOMO–LUMO gap in protein molecules G Lever, DJ Cole, NDM Hine, PD Haynes, MC Payne
Journal of Physics: Condensed Matter 25 (15), 152101, 2013
81 2013 Harmonic force constants for molecular mechanics force fields via Hessian matrix projection AEA Allen, MC Payne, DJ Cole
Journal of chemical theory and computation 14 (1), 274-281, 2018
73 2018 Toward ab initio optical spectroscopy of the Fenna–Matthews–Olson complex DJ Cole, AW Chin, NDM Hine, PD Haynes, MC Payne
The Journal of Physical Chemistry Letters 4 (24), 4206-4212, 2013
65 2013 Water structuring and collagen adsorption at hydrophilic and hydrophobic silicon surfaces DJ Cole, MC Payne, LC Ciacchi
Physical Chemistry Chemical Physics 11 (48), 11395-11399, 2009
63 2009 Large-Scale Density Functional Theory Transition State Searching in Enzymes G Lever, DJ Cole, R Lonsdale, KE Ranaghan, DJ Wales, AJ Mulholland, ...
The Journal of Physical Chemistry Letters 5 (21), 3614-3619, 2014
59 2014 Role of spin in the calculation of Hubbard and Hund's parameters from first principles EB Linscott, DJ Cole, MC Payne, DD O'Regan
Physical Review B 98 (23), 235157, 2018
56 2018 Protein-protein interactions from linear-scaling first-principles quantum-mechanical calculations DJ Cole, CK Skylaris, E Rajendra, AR Venkitaraman, MC Payne
Europhysics Letters 91 (3), 37004, 2010
52 2010 Molecular dynamics and Monte Carlo simulations for protein–ligand binding and inhibitor design DJ Cole, J Tirado-Rives, WL Jorgensen
Biochimica et Biophysica Acta (BBA)-General Subjects 1850 (5), 966-971, 2015
51 2015 Renormalization of myoglobin–ligand binding energetics by quantum many-body effects C Weber, DJ Cole, DD O’Regan, MC Payne
Proceedings of the National Academy of Sciences 111 (16), 5790-5795, 2014
47 2014 Polarized protein-specific charges from atoms-in-molecule electron density partitioning LP Lee, DJ Cole, CK Skylaris, WL Jorgensen, MC Payne
Journal of chemical theory and computation 9 (7), 2981-2991, 2013
47 2013 Enhanced Monte Carlo sampling through replica exchange with solute tempering DJ Cole, J Tirado-Rives, WL Jorgensen
Journal of chemical theory and computation 10 (2), 565-571, 2014
46 2014 Development and benchmarking of open force field 2.0. 0: the Sage small molecule force field S Boothroyd, PK Behara, OC Madin, DF Hahn, H Jang, V Gapsys, ...
Journal of chemical theory and computation 19 (11), 3251-3275, 2023
44 2023 Interrogation of the protein-protein interactions between human BRCA2 BRC repeats and RAD51 reveals atomistic determinants of affinity DJ Cole, E Rajendra, M Roberts-Thomson, B Hardwick, GJ McKenzie, ...
PLoS computational biology 7 (7), e1002096, 2011
42 2011