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Daniel J Cole
Daniel J Cole
Bestätigte E-Mail-Adresse bei ncl.ac.uk - Startseite
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Zitiert von
Zitiert von
Jahr
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
1472016
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
1442020
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
1052019
Applications of large-scale density functional theory in biology
DJ Cole, NDM Hine
Journal of Physics: Condensed Matter 28 (39), 393001, 2016
1052016
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
1042021
Ion adsorption at the graphene/electrolyte interface
DJ Cole, PK Ang, KP Loh
The Journal of Physical Chemistry Letters 2 (14), 1799-1803, 2011
1022011
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
972007
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
822018
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
822013
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
652013
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
632023
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
622009
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
602014
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
572018
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
532015
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
522010
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
482014
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
472013
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
462014
Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms
LP Lee, NG Limas, DJ Cole, MC Payne, CK Skylaris, TA Manz
Journal of Chemical Theory and Computation 10 (12), 5377-5390, 2014
432014
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