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Browsing publications by Dr Daniel Cole.

Newcastle AuthorsTitleYearFull text
Chris Ringrose
Josh Horton
Dr Daniel Cole
Exploration and Validation of Force Field Design Protocols through QM-to-MM Mapping2022
Lauren Nelson
Chris Ringrose
Josh Horton
Dr Vadiraj Kurdekar
Dr Daniel Cole
et al.
Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free-Energy Calculations2021
Dr Daniel Cole
Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE2021
Josh Horton
Dr Thomas Penfold
Dr Daniel Cole
Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force Field2021
Josh Littlefair
Dr Daniel Cole
Dr Thomas Penfold
On assessing functional errors in density functional theory using atomisation energies and electric field gradients2021
Dr Daniel Cole
A machine learning based intramolecular potential for a flexible organic molecule2020
Eva Gougoula
Dr Daniel Cole
Dr Nick Walker
Bifunctional Hydrogen Bonding of Imidazole with Water Explored by Rotational Spectroscopy and DFT Calculations2020
Dr Daniel Cole
Dr Dumitru Sirbu
Challenges for large scale simulation: general discussion2020
Joshua Horton
Dr Daniel Cole
Modelling Flexible Protein-Ligand Binding in p38α MAP Kinase using the QUBE Force Field2020
Dr Daniel Cole
ONETEP + TOSCAM: uniting dynamical mean field theory and linear-scaling density functional theory2020
Dr Daniel Cole
Static Disorder in Excitation Energies of the Fenna-Matthews-Olson Protein: Structure-Based Theory Meets Experiment2020
Dr Daniel Cole
Superexchange mechanism and quantum many body excitations in the archetypal di-Cu oxo-bridge2020
Dr Daniel Cole
The ONETEP linear-scaling density functional theory program2020
Dr Daniel Cole
Absolute Free Energy of Binding Calculations for Macrophage Migration Inhibitory Factor in Complex with a Druglike Inhibitor2019
Dr Daniel Cole
Computation of Protein-Ligand Binding Free Energies using Quantum Mechanical Bespoke Force Fields2019
Dr Daniel Cole
Development and Validation of the Quantum Mechanical Bespoke Protein Force Field2019
Dr Daniel Cole
New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 1. Theory and accuracy2019
Joshua Horton
Dr Daniel Cole
QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics2019
Dr Daniel Cole
Joshua Horton
Lauren Nelson
Dr Vadiraj Kurdekar
The Future of Force Fields in Computer Aided Drug Design2019
Dr Daniel Cole
Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection2018
Dr Daniel Cole
Role of spin in the calculation of Hubbard U and Hund's J parameters from first principles2018
Dr Daniel Cole
Computationally-Guided Optimization of Small-Molecule Inhibitors of the Aurora A Kinase – TPX2 Protein-Protein Interaction2017
Dr Daniel Cole
Distance dependent photoacoustics revealed through DNA nanostructures2017
Dr Daniel Cole
Evidence of Correlated Static Disorder in the Fenna–Matthews–Olson Complex2017
Dr Daniel Cole
Applications of Large-Scale Density Functional Theory in Biology2016
Dr Daniel Cole
Biomolecular Force Field Parameterization via Atoms-in-Molecular Electron Density Partitioning2016
Dr Daniel Cole
Nonlinear network model analysis of vibrational energy transfer and localisation in the Fenna-Matthews-Olson complex2016
Dr Daniel Cole
Residue Geometry Networks: A Rigidity-Based Approach to the Amino Acid Network and Evolutionary Rate Analysis2016
Dr Daniel Cole
Molecular Dynamics and Monte Carlo Simulations for Protein-Ligand Binding and Inhibitor Design2015
Dr Daniel Cole
Constrained geometric dynamics of the Fenna–Matthews–Olson complex: the role of correlated motion in reducing uncertainty in excitation energy transfer2014
Dr Daniel Cole
Constrained geometric simulation of the nicotinic acetylcholine receptor2014
Dr Daniel Cole
Enhanced Monte Carlo Sampling through Replica Exchange with Solute Tempering2014
Dr Daniel Cole
Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms2014
Dr Daniel Cole
Impact of Intracellular Domain Flexibility upon Properties of Activated Human 5-HT3 Receptors2014
Dr Daniel Cole
Large-Scale Density Functional Theory Transition State Searching in Enzymes2014
Dr Daniel Cole
Renormalization of Myoglobin-ligand Binding Energetics by Quantum Many-body Effects2014
Dr Daniel Cole
Toward Ab Initio Optical Spectroscopy of the Fenna-Matthews-Olson Complex2013
Dr Daniel Cole
Water Structuring and Collagen Adsorption at Hydrophilic and Hydrophobic Silicon Surfaces2009
Dr Daniel Cole
Development of a classical force field for the oxidized Si surface: Application to Hydrophilic Wafer Bonding2007