Ernest Williams-Awoonor

St. John's, NL A1B3X9, Canada

Last Updated: 09/26/2026

Save publications for later

Sign Up

Not sure about your diagnosis?

Check Your Symptoms

Found 13 publications

Molecular Insights into the Impact of Mutations on the Binding Affinity of Targeted Covalent Inhibitors of BTK.

Molecular Insights into the Impact of Mutations on the Binding Affinity of Targeted Covalent Inhibitors of BTK.

Journal: The journal of physical chemistry. B

Published: March 19, 2024

Novel irreversible peptidic inhibitors of transglutaminase 2.

Novel irreversible peptidic inhibitors of transglutaminase 2.

Journal: RSC medicinal chemistry

Published: November 23, 2022

Estimating the binding energetics of reversible covalent inhibitors of the SARS-CoV-2 main protease: an in silico study.

Estimating the binding energetics of reversible covalent inhibitors of the SARS-CoV-2 main protease: an in silico study.

Journal: Physical chemistry chemical physics : PCCP

Published: September 21, 2022

Modeling the Binding and Conformational Energetics of a Targeted Covalent Inhibitor to Bruton's Tyrosine Kinase.

Modeling the Binding and Conformational Energetics of a Targeted Covalent Inhibitor to Bruton's Tyrosine Kinase.

Journal: Journal of chemical information and modeling

Published: September 30, 2021

Covalent and non-covalent binding free energy calculations for peptidomimetic inhibitors of SARS-CoV-2 main protease.

Covalent and non-covalent binding free energy calculations for peptidomimetic inhibitors of SARS-CoV-2 main protease.

Journal: Physical chemistry chemical physics : PCCP

Published: March 12, 2021

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols.

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols.

Journal: Journal of computational chemistry

Published: April 30, 2019

How Reactive are Druggable Cysteines in Protein Kinases?

How Reactive are Druggable Cysteines in Protein Kinases?

Journal: Journal of chemical information and modeling

Published: August 18, 2018

The hydration structure of methylthiolate from QM/MM molecular dynamics.

The hydration structure of methylthiolate from QM/MM molecular dynamics.

Journal: The Journal of chemical physics

Published: August 03, 2018

Modeling covalent-modifier drugs.

Modeling covalent-modifier drugs.

Journal: Biochimica et biophysica acta. Proteins and proteomics

Published: March 07, 2017

The hydration structure of carbon monoxide by ab initio methods.

The hydration structure of carbon monoxide by ab initio methods.

Journal: The Journal of chemical physics

Published: January 23, 2017

Generalized Langevin Methods for Calculating Transmembrane Diffusivity.

Generalized Langevin Methods for Calculating Transmembrane Diffusivity.

Journal: Journal of chemical theory and computation

Published: September 28, 2016

Evaluation of Methods for the Calculation of the pKa of Cysteine Residues in Proteins.

Evaluation of Methods for the Calculation of the pKa of Cysteine Residues in Proteins.

Journal: Journal of chemical theory and computation

Published: August 20, 2016

Showing 1-12 of 13

Last Updated: 09/26/2026