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Theoretical and Computational Chemistry

Working Paper

Simulating Protein-Ligand Binding with Neural Network Potentials

Shae-Lynn Lahey, Christopher Rowley

Version 1 posted 29 November 2019

759

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Theoretical and Computational Chemistry

Working Paper

Calculating the Full Free Energy Profile for Covalent Modification of a Druggable Cysteine in Bruton’s Tyrosine Kinase

Ernest Awoonor-Williams, Christopher Rowley

Version 1 posted 23 October 2020

717

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2

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Organic Chemistry

Working Paper

The Suzuki−Miyaura Coupling of Aryl Sulfones

Paul Chatelain, Abhijit Sau, Christopher Rowley, Joseph Moran

Version 2 posted 07 May 2019

1,305

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Theoretical and Computational Chemistry

Working Paper

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

Mohamad Mohebifar, Erin R. Johnson, Christopher Rowley

Version 1 posted 11 September 2017

2,445

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Organic Chemistry

Working Paper

Ring-Opening Hydroarylation of Monosubstituted Cyclopropanes Enabled by Hexafluoroisopropanol

Edward Richmond, Jing Yi, Vuk D. Vuković, Fatima Sajadi, Christopher Rowley, Joseph Moran

Version 1 posted 16 May 2018

731

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Theoretical and Computational Chemistry

Working Paper

Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model

Evan T. Walters, Mohamad Mohebifar, Erin R. Johnson, Christopher Rowley

Version 2 posted 06 June 2018

1,378

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Biological and Medicinal Chemistry

Working Paper

How Reactive are Druggable Cysteines in Protein Kinases?

Ernest Awoonor-Williams, Christopher Rowley

Version 1 posted 10 October 2017

1,200

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Physical Chemistry

Working Paper

The Hydration Structure of Methylthiolate from QM/MM Molecular Dynamics

Ernest Awoonor-Williams, Christopher Rowley

Version 1 posted 30 April 2018

1,045

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Theoretical and Computational Chemistry

Working Paper

Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments

Shae-Lynn Lahey, Từ Nguyễn Thiên Phúc, Christopher Rowley

Version 2 posted 02 November 2020

912

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Theoretical and Computational Chemistry

Review

Modeling Intermolecular Interactions With XDM Dispersion Corrections to Neural Network Potentials

Nguyen Thien Phuc Tu, Siri Williamson, Erin Johnson, Christopher Rowley

Version 1 posted 07 May 2024

144

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16 results in Christopher Rowley in Authors: Christopher Rowley

Simulating Protein-Ligand Binding with Neural Network Potentials

Calculating the Full Free Energy Profile for Covalent Modification of a Druggable Cysteine in Bruton’s Tyrosine Kinase

The Suzuki−Miyaura Coupling of Aryl Sulfones

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

Ring-Opening Hydroarylation of Monosubstituted Cyclopropanes Enabled by Hexafluoroisopropanol

Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model

How Reactive are Druggable Cysteines in Protein Kinases?

The Hydration Structure of Methylthiolate from QM/MM Molecular Dynamics

Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments

Modeling Intermolecular Interactions With XDM Dispersion Corrections to Neural Network Potentials

16 results in Authors: Christopher Rowley