Daniel Cole

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Lecturer in computational medicinal chemistry

Newcastle University

United Kingdom

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Recent Grants

Grant: Close

North East Ultrafast Transient Absorption Spectroscopy Facility

Open Date: 2021-12-01

Close Date: 2023-11-30

Grant: Close

Harnessing Computational and Structural Biology Platforms for Drug Discovery

Open Date: 2020-09-30

Close Date: 2024-09-29

Grant: Close

Next generation atomistic modelling for medicinal chemistry and biology

Open Date: 2020-09-30

Close Date: 2024-09-29

Grant: Close

Novel Data Science and Mathematical Approaches to Drug Discovery

Open Date: 2019-09-22

Close Date: 2023-03-30

Grant: Close

Application of large-scale quantum mechanical simulation to the development of future drug therapies

Open Date: 2018-03-31

Close Date: 2019-09-29

Articles (16)

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2024

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2022

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2022

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2022

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2021

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2021

Collaborators (9)

David Mobley

Professor

University of California, Irvine

UNITED STATES

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Michael Waring

Professor of Medicinal Chemistry

Newcastle University

UNITED KINGDOM

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Miguel Jorge

Reader

University Of Strathclyde

UNITED KINGDOM

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Hannah Stewart

Institute of Cancer Research

UNITED KINGDOM

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Lee-Ping Wang

Associate Professor

University of California, Davis

UNITED STATES

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Michael Shirts

Professor

University of Colorado Boulder

UNITED STATES

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Michael K. Gilson

Professor

University of California, San Diego

UNITED STATES

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Julien Michel

University of Edinburgh

UNITED KINGDOM

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David Hahn

Janssen Pharmaceutica NV

BELGIUM

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Daniel Cole

Research Interests

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Recent Grants

Articles (16)

Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields

The Open Force Field Initiative: Open Software and Open Science for Molecular Modeling

An analysis of the physicochemical properties of oral drugs from 2000 to 2022

Automated Adaptive Absolute Binding Free Energy Calculations

Riemannian geometry and molecular similarity I: spectrum of the Laplacian

An analysis of the physicochemical properties of oral drugs from 2000 to 2022

A transferable double exponential potential for condensed phase simulations of small molecules

What is the Optimal Dipole Moment for Nonpolarizable Models of Liquids?

Comparison of Receptor–Ligand Restraint Schemes for Alchemical Absolute Binding Free Energy Calculations

Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field

A transferable double exponential potential for condensed phase simulations of small molecules

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale

An open-source molecular builder and free energy preparation workflow

Exploration and validation of force field design protocols through QM-to-MM mapping

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE

On assessing functional errors in density functional theory using atomisation energies and electric field gradients

Collaborators (9)

David Mobley

Michael Waring

Miguel Jorge

Hannah Stewart

Lee-Ping Wang

Michael Shirts

Michael K. Gilson

Julien Michel

David Hahn

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