Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols
Awoonor‐Williams, Ernest, Isley, William C., Dale, Stephen G., Johnson, Erin R., Yu, Haibo, Becke, Axel D., Roux, Benoît, Rowley, Christopher N.
Published in Journal of computational chemistry (15.02.2020)
Published in Journal of computational chemistry (15.02.2020)
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Journal Article
Molecular simulation of nonfacilitated membrane permeation
Awoonor-Williams, Ernest, Rowley, Christopher N.
Published in Biochimica et biophysica acta (01.07.2016)
Published in Biochimica et biophysica acta (01.07.2016)
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Journal Article
How Reactive are Druggable Cysteines in Protein Kinases?
Awoonor-Williams, Ernest, Rowley, Christopher N
Published in Journal of chemical information and modeling (24.09.2018)
Published in Journal of chemical information and modeling (24.09.2018)
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Journal Article
Prioritizing Mentorship as Scientific Leaders
Deng, Jacky M, Ahmed, Salma Elgaili, Awoonor-Williams, Ernest, Banerjee, Progna, Barecka, Magda H, Bickerton, Laura E, Di Pietro, Silvina A, Dorn, Stanna K, Jablonka, Kevin Maik, Laudadio, Gabriele, Kreidt, Elisabeth, Mannochio-Russo, Helena, Terra, Júlio, Wilkins, Olivia Harper, Yerneni, Saigopalakrishna S, Yusuf, Maha
Published in ACS central science (28.02.2024)
Published in ACS central science (28.02.2024)
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Journal Article
Benchmarking In Silico Tools for Cysteine pK a Prediction
Awoonor-Williams, Ernest, Golosov, Andrei A., Hornak, Viktor
Published in Journal of chemical information and modeling (10.04.2023)
Published in Journal of chemical information and modeling (10.04.2023)
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Journal Article
Modeling covalent-modifier drugs
Awoonor-Williams, Ernest, Walsh, Andrew G., Rowley, Christopher N.
Published in Biochimica et biophysica acta. Proteins and proteomics (01.11.2017)
Published in Biochimica et biophysica acta. Proteins and proteomics (01.11.2017)
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Journal Article
The hydration structure of methylthiolate from QM/MM molecular dynamics
Awoonor-Williams, Ernest, Rowley, Christopher N
Published in The Journal of chemical physics (28.07.2018)
Published in The Journal of chemical physics (28.07.2018)
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Journal Article
Benchmarking In Silico Tools for Cysteine pKa Prediction
Awoonor-Williams, Ernest, Golosov, Andrei A, Hornak, Viktor
Published in Journal of chemical information and modeling (10.04.2023)
Published in Journal of chemical information and modeling (10.04.2023)
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Journal Article
Benchmarking In Silico Tools for Cysteine p K a Prediction
Awoonor-Williams, Ernest, Golosov, Andrei A, Hornak, Viktor
Published in Journal of chemical information and modeling (10.04.2023)
Published in Journal of chemical information and modeling (10.04.2023)
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Journal Article
Generalized Langevin Methods for Calculating Transmembrane Diffusivity
Gaalswyk, Kari, Awoonor-Williams, Ernest, Rowley, Christopher N
Published in Journal of chemical theory and computation (08.11.2016)
Published in Journal of chemical theory and computation (08.11.2016)
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Journal Article
Leveraging Advanced In Silico Techniques in Early Drug Discovery: A Study of Potent Small-Molecule YAP-TEAD PPI Disruptors
Awoonor-Williams, Ernest, Dickson, Callum J., Furet, Pascal, Golosov, Andrei A., Hornak, Viktor
Published in Journal of chemical information and modeling (24.04.2023)
Published in Journal of chemical information and modeling (24.04.2023)
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Journal Article