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Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization At Scale

Joshua Horton, Simon Boothroyd, Jeffrey Wagner, Joshua Mitchell, Trevor Gokey, David Dotson, Pavan Behara, Venkata Ramaswamy, Mark Mackey, John Chodera, Jamshed Anwar, David Mobley, Daniel Cole

455

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1

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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

384

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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

153

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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

275

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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

1,461

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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

281

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2

Citations

Biological and Medicinal Chemistry

Working Paper

Untargeted metabolomics based prediction of therapeutic potential for apigenin and chrysin

Cole Cochran, Katelyn Martin, Daniel Rafferty, Jennifer Choi, Angela Leontyev, Akanksh Shetty, Sonali Kurup, Prasanth Puthanveetil

149

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Theoretical and Computational Chemistry

Working Paper

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

Daniel Cole, Letif Mones, Gábor Csányi

34

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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

55

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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

245

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16 results in Daniel Cole in Authors: Daniel Cole

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization At Scale

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

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

Development and Validation of the QUBE Protein Force Field

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

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

Untargeted metabolomics based prediction of therapeutic potential for apigenin and chrysin

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

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

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

16 results in Authors: Daniel Cole