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Daniel J Cole
Daniel J Cole
Verified email at ncl.ac.uk - Homepage
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Year
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
1192016
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), 204704, 2007
862007
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
792020
Ion adsorption at the graphene/electrolyte interface
DJ Cole, PK Ang, KP Loh
The Journal of Physical Chemistry Letters 2 (14), 1799-1803, 2011
762011
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
712019
Applications of large-scale density functional theory in biology
DJ Cole, NDM Hine
Journal of Physics: Condensed Matter 28 (39), 393001, 2016
712016
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
702013
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
602013
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
572009
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
542014
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
472018
Protein-protein interactions from linear-scaling first-principles quantum-mechanical calculations
DJ Cole, CK Skylaris, E Rajendra, AR Venkitaraman, MC Payne
EPL (Europhysics Letters) 91 (3), 37004, 2010
472010
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
452013
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
422015
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
412014
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
392014
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
392011
Stress-driven oxidation chemistry of wet silicon surfaces
L Colombi Ciacchi, DJ Cole, MC Payne, P Gumbsch
The Journal of Physical Chemistry C 112 (32), 12077-12080, 2008
372008
Ligand discrimination in myoglobin from linear-scaling DFT+ U
DJ Cole, DD O’Regan, MC Payne
The Journal of Physical Chemistry Letters 3 (11), 1448-1452, 2012
362012
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
332018
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Articles 1–20