Ben Cree
Dr Mat Bieniek
Dr Siddique Amin
Professor Akane Kawamura
Dr Daniel Cole
et al. | Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main protease | 2025 |
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Dr Daniel Cole
| On the design space between molecular mechanics and machine learning force fields | 2025 |
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Dr Rachael Pirie
Dr Harriet Annabella Stanway-Gordon
Dr Hannah Stewart
Dr Kirsty Wilson
Dr Daniel Cole
et al. | An analysis of the physicochemical properties of oral drugs from 2000 to 2022 | 2024 |
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Dr Daniel Cole
| Automated Adaptive Absolute Binding Free Energy Calculations | 2024 |
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Josh Horton
Dr Daniel Cole
| Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields | 2024 |
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Dr Stuart Hall
Dr Rachael Pirie
Dr Daniel Cole
| Riemannian geometry and molecular similarity I: spectrum of the Laplacian | 2024 |
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Dr Daniel Cole
| Robust Automated Truncation Point Selection for Molecular Simulations | 2024 |
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Dr Daniel Cole
| The Open Force Field Initiative: Open Software and Open Science for Molecular Modeling | 2024 |
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Josh Horton
Dr Daniel Cole
| A transferable double exponential potential for condensed phase simulations of small molecules | 2023 |
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Dr Daniel Cole
| Comparison of Receptor-Ligand Restraint Schemes for Alchemical Absolute Binding Free Energy Calculations | 2023 |
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Josh Horton
Dr Daniel Cole
| Development and benchmarking of an open, self-consistent force field for proteins and small molecules from the open force field initiative | 2023 |
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Josh Horton
Dr Daniel Cole
| Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field | 2023 |
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Josh Horton
Dr Daniel Cole
| Fast, conformation-independent charges with graph convolutional networks | 2023 |
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Dr Chris Ringrose
Dr Daniel Cole
| What is the Optimal Dipole Moment for Nonpolarizable Models of Liquids? | 2023 |
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Dr Mat Bieniek
Ben Cree
Dr Rachael Pirie
Josh Horton
Dr Natalie Tatum
et al. | An Open-Source Molecular Builder and Free Energy Preparation Workflow | 2022 |
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Dr Chris Ringrose
Josh Horton
Dr Daniel Cole
| Exploration and Validation of Force Field Design Protocols through QM-to-MM Mapping | 2022 |
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Josh Horton
Dr Daniel Cole
| Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization At Scale | 2022 |
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Lauren Nelson
Dr 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 Calculations | 2021 |
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Dr Daniel Cole
| Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE | 2021 |
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Josh Horton
Professor Thomas Penfold
Dr Daniel Cole
| Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force Field | 2021 |
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Josh Littlefair
Dr Daniel Cole
Professor Thomas Penfold
| On assessing functional errors in density functional theory using atomisation energies and electric field gradients | 2021 |
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Dr Daniel Cole
| A machine learning based intramolecular potential for a flexible organic molecule | 2020 |
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Eva Gougoula
Dr Daniel Cole
Dr Nick Walker
| Bifunctional Hydrogen Bonding of Imidazole with Water Explored by Rotational Spectroscopy and DFT Calculations | 2020 |
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Dr Daniel Cole
Dr Dumitru Sirbu
| Challenges for large scale simulation: general discussion | 2020 |
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Joshua Horton
Dr Daniel Cole
| Modelling Flexible Protein-Ligand Binding in p38α MAP Kinase using the QUBE Force Field | 2020 |
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Dr Daniel Cole
| ONETEP + TOSCAM: uniting dynamical mean field theory and linear-scaling density functional theory | 2020 |
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Dr Daniel Cole
| Static Disorder in Excitation Energies of the Fenna-Matthews-Olson Protein: Structure-Based Theory Meets Experiment | 2020 |
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Dr Daniel Cole
| Superexchange mechanism and quantum many body excitations in the archetypal di-Cu oxo-bridge | 2020 |
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Dr Daniel Cole
| The ONETEP linear-scaling density functional theory program | 2020 |
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Dr Daniel Cole
| Absolute Free Energy of Binding Calculations for Macrophage Migration Inhibitory Factor in Complex with a Druglike Inhibitor | 2019 |
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Dr Daniel Cole
| Computation of Protein-Ligand Binding Free Energies using Quantum Mechanical Bespoke Force Fields | 2019 |
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Dr Daniel Cole
| Development and Validation of the Quantum Mechanical Bespoke Protein Force Field | 2019 |
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Dr Daniel Cole
| New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 1. Theory and accuracy | 2019 |
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Josh Horton
Dr Daniel Cole
| QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics | 2019 |
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Dr Daniel Cole
Joshua Horton
Lauren Nelson
Dr Vadiraj Kurdekar
| The Future of Force Fields in Computer Aided Drug Design | 2019 |
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Dr Daniel Cole
| Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection | 2018 |
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Dr Daniel Cole
| Role of spin in the calculation of Hubbard U and Hund's J parameters from first principles | 2018 |
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Dr Daniel Cole
| Computationally-Guided Optimization of Small-Molecule Inhibitors of the Aurora A Kinase – TPX2 Protein-Protein Interaction | 2017 |
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Dr Daniel Cole
| Distance dependent photoacoustics revealed through DNA nanostructures | 2017 |
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Dr Daniel Cole
| Evidence of Correlated Static Disorder in the Fenna–Matthews–Olson Complex | 2017 |
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Dr Daniel Cole
| Applications of Large-Scale Density Functional Theory in Biology | 2016 |
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Dr Daniel Cole
| Biomolecular Force Field Parameterization via Atoms-in-Molecular Electron Density Partitioning | 2016 |
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Dr Daniel Cole
| Nonlinear network model analysis of vibrational energy transfer and localisation in the Fenna-Matthews-Olson complex | 2016 |
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Dr Daniel Cole
| Residue Geometry Networks: A Rigidity-Based Approach to the Amino Acid Network and Evolutionary Rate Analysis | 2016 |
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Dr Daniel Cole
| Molecular Dynamics and Monte Carlo Simulations for Protein-Ligand Binding and Inhibitor Design | 2015 |
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Dr Daniel Cole
| Constrained geometric dynamics of the Fenna–Matthews–Olson complex: the role of correlated motion in reducing uncertainty in excitation energy transfer | 2014 |
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Dr Daniel Cole
| Constrained geometric simulation of the nicotinic acetylcholine receptor | 2014 |
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Dr Daniel Cole
| Enhanced Monte Carlo Sampling through Replica Exchange with Solute Tempering | 2014 |
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Dr Daniel Cole
| Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms | 2014 |
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Dr Daniel Cole
| Impact of Intracellular Domain Flexibility upon Properties of Activated Human 5-HT3 Receptors | 2014 |
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Dr Daniel Cole
| Large-Scale Density Functional Theory Transition State Searching in Enzymes | 2014 |
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Dr Daniel Cole
| Renormalization of Myoglobin-ligand Binding Energetics by Quantum Many-body Effects | 2014 |
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Dr Daniel Cole
| Toward Ab Initio Optical Spectroscopy of the Fenna-Matthews-Olson Complex | 2013 |
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Dr Daniel Cole
| Water Structuring and Collagen Adsorption at Hydrophilic and Hydrophobic Silicon Surfaces | 2009 |
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Dr Daniel Cole
| Development of a classical force field for the oxidized Si surface: Application to Hydrophilic Wafer Bonding | 2007 |
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