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How-reactive-are-druggable-cysteines-in-protein-kinases.pdf (827.18 kB)
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How Reactive are Druggable Cysteines in Protein Kinases?

preprint
submitted on 09.10.2017 and posted on 10.10.2017 by Ernest Awoonor-Williams, Christopher Rowley
This manuscript presents our molecular dynamics simulations of kinase proteins. The pKa's of cysteine residues in the active sites were computed using molecular dynamics simulations in order to access their reactivity towards covalent-modifier drugs.

Funding

NSERC of Canada

History

Topic

  • Biophysics
  • Biochemistry
  • Drug Discovery and Drug Delivery Systems
  • Chemical Biology
  • Bioinformatics and Computational Biology

Email Address of Submitting Author

crowley@mun.ca

Institution

Memorial University of Newfoundland

Country

Canada

ORCID For Submitting Author

0000-0002-0205-952X

Declaration of Conflict of Interest

no conflict of interest

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