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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

902

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2

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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

411

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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

438

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Theoretical and Computational Chemistry

Working Paper

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

Finlay Clark, Graeme Robb, Daniel Cole, Julien Michel

417

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Theoretical and Computational Chemistry

Working Paper

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

Simon Boothroyd, Pavan Kumar Behara, Owen Madin, David Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey Wagner, Joshua Horton, David Dotson, Matthew Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel Cole, Michael Gilson, John Chodera, Christopher Bayly, Michael Shirts, David Mobley

1,053

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1

Citations

Theoretical and Computational Chemistry

Working Paper

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

Joshua Horton, Simon Boothroyd, Pavan Behara, David Mobley, Daniel Cole

302

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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

104

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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

157

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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

1,425

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Theoretical and Computational Chemistry

Working Paper

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

Joshua Horton, Alice Allen, Leela Dodda, Daniel Cole

1,808

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17 results in Daniel Cole in Authors: Daniel Cole

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

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

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

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

An [FeIII8] molecular oxyhydroxide

Untargeted metabolomics based prediction of therapeutic potential for apigenin and chrysin

Development and Validation of the QUBE Protein Force Field

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

17 results in Authors: Daniel Cole