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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

Version 1 posted 15 October 2018

1,064

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2

Citations

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

Version 2 posted 11 February 2019

2,125

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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

Version 3 posted 23 July 2019

1,518

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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

Version 2 posted 03 September 2019

1,213

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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

Version 4 posted 12 October 2021

1,804

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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

Version 1 posted 24 August 2022

215

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Theoretical and Computational Chemistry

Working Paper

Automated Adaptive Absolute Binding Free Energy Calculations

Finlay Clark, Graeme Robb, Daniel Cole, Julien Michel

Version 1 posted 18 June 2024

497

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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

Version 1 posted 06 March 2023

452

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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

Version 2 posted 09 May 2023

496

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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

Version 2 posted 10 January 2023

1,400

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1

Citations

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20 results in Daniel Cole in Authors: Daniel Cole

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

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

Development and Validation of the QUBE Protein Force Field

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

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

Untargeted metabolomics based prediction of therapeutic potential for apigenin and chrysin

Automated Adaptive Absolute Binding Free Energy Calculations

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

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

20 results in Authors: Daniel Cole