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8 results in Authors: Ernest Awoonor-Williams

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

1,205

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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

1,032

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Citations

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

729

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Citations

Theoretical and Computational Chemistry

Working Paper

Insight into the Binding Energetics of Targeted Reversible Covalent Inhibitors of the SARS-CoV-2 Main Protease

Ernest Awoonor-Williams

Version 2 posted 09 December 2021

339

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Theoretical and Computational Chemistry

Working Paper

Covalent and Non-Covalent Binding Free Energy Calculations for Peptidomimetic Inhibitors of SARS-CoV-2 Main Protease

Ernest Awoonor-Williams, Abd Al-Aziz A. Abu-Saleh

Version 1 posted 26 November 2020

725

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Theoretical and Computational Chemistry

Working Paper

Molecular Insights into the Binding Interaction of the First Class of Potent Small Molecules Disrupting the YAP-TEAD Protein-Protein Interaction

Ernest Awoonor-Williams, Callum Dickson, Pascal Furet, Andrei Golosov, Viktor Hornak

Version 1 posted 07 March 2023

653

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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

1,053

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Theoretical and Computational Chemistry

Working Paper

Benchmarking in silico Tools for Cysteine pKa Prediction

Ernest Awoonor-Williams, Andrei Golosov, Viktor Hornak

Version 1 posted 07 March 2023

814

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8 results in Ernest Awoonor-Williams in Authors: Ernest Awoonor-Williams

How Reactive are Druggable Cysteines in Protein Kinases?

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

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

Insight into the Binding Energetics of Targeted Reversible Covalent Inhibitors of the SARS-CoV-2 Main Protease

Covalent and Non-Covalent Binding Free Energy Calculations for Peptidomimetic Inhibitors of SARS-CoV-2 Main Protease

Molecular Insights into the Binding Interaction of the First Class of Potent Small Molecules Disrupting the YAP-TEAD Protein-Protein Interaction

The Hydration Structure of Methylthiolate from QM/MM Molecular Dynamics

Benchmarking in silico Tools for Cysteine pKa Prediction

8 results in Authors: Ernest Awoonor-Williams