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Daniel J Cole

ORCID

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 18

Top Venues

Communications chemistry

Journal of chemical information and modeling

Journal of chemical theory and computation

The journal of physical chemistry letters

Newcastle University

University of Cambridge (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Newcastle University Jul 1o 2016

United Kingdom

Lecturer in computational medicinal chemistry :: School of Natural & Environmental Sciences

Education History

University of Cambridge Oct 1o 2004 - Nov 1o 2007

United Kingdom

PHD :: Physics

Publications

Joshua T Horton, Simon Boothroyd, Pavan Kumar Behara, David L Mobley, Daniel J Cole
A transferable double exponential potential for condensed phase simulations of small molecules. Digital discovery 2 (4) (2023)
Chris Ringrose, Joshua T Horton, Lee-Ping Wang, Daniel J Cole
Exploration and validation of force field design protocols through QM-to-MM mapping. Physical chemistry chemical physics : PCCP 24 (28) (2022)
Mateusz K Bieniek, Ben Cree, Rachael Pirie, Joshua T Horton, Natalie J Tatum, Daniel J Cole
An open-source molecular builder and free energy preparation workflow. Communications chemistry 5 (1) (2022)
Mateusz K Bieniek, Ben Cree, Rachael Pirie, Joshua T Horton, Natalie J Tatum, Daniel J Cole
An open-source molecular builder and free energy preparation workflow. Communications chemistry 5 (1) (2022)
Joshua T Horton, Simon Boothroyd, Jeffrey Wagner, Joshua A Mitchell, Trevor Gokey, David L Dotson, Pavan Kumar Behara, Venkata Krishnan Ramaswamy, Mark Mackey, John D Chodera, Jamshed Anwar, David L Mobley, Daniel J Cole
Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale. Journal of chemical information and modeling 62 (22) (2022)
Mateusz K Bieniek, Ben Cree, Rachael Pirie, Joshua T Horton, Natalie J Tatum, Daniel J Cole
An open-source molecular builder and free energy preparation workflow. Communications chemistry 5 (1) (2022)
Lauren Nelson, Sofia Bariami, Chris Ringrose, Joshua T Horton, Vadiraj Kurdekar, Antonia S J S Mey, Julien Michel, Daniel J Cole
Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free-Energy Calculations. Journal of chemical information and modeling 61 (5) (2021)
Lupeng Yang, Joshua T Horton, Michael C Payne, Thomas J Penfold, Daniel J Cole
Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force Field. Journal of chemical theory and computation 17 (8) (2021)
Marten L Chaillet, Florian Lengauer, Julian Adolphs, Frank Müh, Alexander S Fokas, Daniel J Cole, Alex W Chin, Thomas Renger
Static Disorder in Excitation Energies of the Fenna-Matthews-Olson Protein: Structure-Based Theory Meets Experiment. The journal of physical chemistry letters 11 (24) (2020)
Edward B Linscott, Daniel J Cole, Nicholas D M Hine, Michael C Payne, Cédric Weber
ONETEP + TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory. Journal of chemical theory and computation 16 (8) (2020)
Daniel J Cole, Israel Cabeza de Vaca, William L Jorgensen
Computation of protein-ligand binding free energies using quantum mechanical bespoke force fields. MedChemComm 10 (7) (2019)
Thomas A Manz, Taoyi Chen, Daniel J Cole, Nidia Gabaldon Limas, Benjamin Fiszbein
New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 1. Theory and accuracy. RSC advances 9 (34) (2019)
Daniel J Cole, Joshua T Horton, Lauren Nelson, Vadiraj Kurdekar
The future of force fields in computer-aided drug design. Future medicinal chemistry 11 (18) (2019)
Joshua T Horton, Alice E A Allen, Daniel J Cole
Modelling flexible protein-ligand binding in p38α MAP kinase using the QUBE force field. Chemical communications (Cambridge, England) 56 (6) (2019)
Joshua T Horton, Alice E A Allen, Leela S Dodda, Daniel J Cole
QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics. Journal of chemical information and modeling 59 (4) (2019)
Daniel J Cole, Matej Janecek, Jamie E Stokes, Maxim Rossmann, John C Faver, Grahame J McKenzie, Ashok R Venkitaraman, Marko Hyvönen, David R Spring, David J Huggins, William L Jorgensen
Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction. Chemical communications (Cambridge, England) 53 (67) (2018)
Alice E A Allen, Michael C Payne, Daniel J Cole
Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection. Journal of chemical theory and computation 14 (1) (2017)
Alexander S Fokas, Daniel J Cole, Nicholas D M Hine, Stephen A Wells, Michael C Payne, Alex W Chin
Evidence of Correlated Static Disorder in the Fenna-Matthews-Olson Complex. The journal of physical chemistry letters 8 (10) (2017)

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Publication Activity (10 Years)

Top Topics

Top Venues

Daniel J Cole