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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

1,021

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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

1,124

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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

1,252

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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

1,182

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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

2,422

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Biological and Medicinal Chemistry

Working Paper

The CHARMM36 Force Field for Lipids Can Be Used With More Accurate Water Models

Fatima Sajadi, Christopher Rowley

Version 1 posted 13 April 2018

1,053

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1

Citations

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

736

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Theoretical and Computational Chemistry

Working Paper

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

Ernest Awoonor-Williams, William Isley, Stephen Dale, Erin Johnson, Haibo Yu, Axel Becke, Benoît Roux, Christopher Rowley

Version 2 posted 25 July 2019

962

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1

Citations

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

813

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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

653

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2

Citations

Refine Search

15 results in Christopher Rowley in Authors: Christopher Rowley

The Hydration Structure of Methylthiolate from QM/MM Molecular Dynamics

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

The Suzuki−Miyaura Coupling of Aryl Sulfones

How Reactive are Druggable Cysteines in Protein Kinases?

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

The CHARMM36 Force Field for Lipids Can Be Used With More Accurate Water Models

Simulating Protein-Ligand Binding with Neural Network Potentials

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

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

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

15 results in Authors: Christopher Rowley