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Theoretical and Computational Chemistry

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QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

Joshua Horton, Alice Allen, Leela Dodda, Daniel Cole

1,423

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Theoretical and Computational Chemistry

Working Paper

Development and Validation of the QUBE Protein Force Field

Alice Allen, Michael J. Robertson, Michael C. Payne, Daniel Cole

1,290

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Theoretical and Computational Chemistry

Working Paper

Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free Energy Calculations

Lauren Nelson, Sofia Bariami, Chris Ringrose, Joshua Horton, Vadiraj Kurdekar, Antonia Mey, Julien Michel, Daniel Cole

709

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Theoretical and Computational Chemistry

Working Paper

Exploration and Validation of Force Field Design Protocols through QM-to-MM Mapping

Chris Ringrose, Joshua Horton, Lee-Ping Wang, Daniel Cole

267

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Inorganic Chemistry

Working Paper

An [FeIII8] molecular oxyhydroxide

Euan Brechin, Daniel Cutler, Marco Coletta, Mukesh Singh, Angelos Canaj, Laura McCormick, Simon Coles, Jürgen Schnack

41

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Physical Chemistry

Working Paper

Introducing DDEC6 Atomic Population Analysis: Part 5. New Method to Compute Polarizabilities and Dispersion Coefficients

Thomas Manz, Taoyi Chen, Daniel J. Cole, Nidia Gabaldon Limas, Benjamin Fiszbein

726

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Theoretical and Computational Chemistry

Working Paper

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

David Peter Kovacs, Cas van der Oord, Jiri Kucera, Alice Allen, Daniel Cole, Christoph Ortner, Gabor Csanyi

1,187

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Theoretical and Computational Chemistry

Working Paper

An Open-Source Molecular Builder and Free Energy Preparation Workflow

Mateusz Bieniek, Ben Cree, Rachael Pirie, Joshua Horton, Natalie Tatum, Daniel Cole

372

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Physical Chemistry

Working Paper

Modelling Molecular Emitters in Organic Light Emitting Diodes with the Quantum Mechanical Bespoke Force Field

Lupeng Yang, Joshua Horton, Michael C. Payne, Thomas Penfold, Daniel Cole

349

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Theoretical and Computational Chemistry

Working Paper

Modelling Flexible Protein-Ligand Binding in p38α MAP Kinase using the QUBE Force Field

Joshua Horton, Alice Allen, Daniel Cole

400

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11 results in Daniel Cole in Authors: Daniel Cole

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

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Development and Validation of the QUBE Protein Force Field

View abstract keyboard_arrow_down

Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free Energy Calculations

View abstract keyboard_arrow_down

Exploration and Validation of Force Field Design Protocols through QM-to-MM Mapping

View abstract keyboard_arrow_down

An [FeIII8] molecular oxyhydroxide

View abstract keyboard_arrow_down

Introducing DDEC6 Atomic Population Analysis: Part 5. New Method to Compute Polarizabilities and Dispersion Coefficients

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

An Open-Source Molecular Builder and Free Energy Preparation Workflow

View abstract keyboard_arrow_down

Modelling Molecular Emitters in Organic Light Emitting Diodes with the Quantum Mechanical Bespoke Force Field

View abstract keyboard_arrow_down

Modelling Flexible Protein-Ligand Binding in p38α MAP Kinase using the QUBE Force Field

View abstract keyboard_arrow_down

11 results in Authors: Daniel Cole