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How Reactive are Druggable Cysteines in Protein Kinases?

10 October 2017, Version 1
Working Paper
This content is an early or alternative research output and has not been peer-reviewed by Cambridge University Press at the time of posting.

Abstract

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.

Keywords

kinase
pKa
protein
molecular dynamics
free energy perturbation
covalent modifier
irreversible inhibition
Michael addition
Chemistry

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Now Published

How Reactive are Druggable Cysteines in Protein Kinases? [opens in a new tab]
Ernest Awoonor-Williams, Christopher N. Rowley journal article
Journal of Chemical Information and Modeling , Volume 58, Issue 9
Online publication date: Aug 17, 2018

Version History

Oct 10, 2017 Version 1

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.5483368.v1
D O I: 10.26434/chemrxiv.5483368.v1 [opens in a new tab]

Funding

NSERC of Canada

Author’s competing interest statement

no conflict of interest

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