How Reactive are Druggable Cysteines in Protein Kinases?

10 October 2017, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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.


molecular dynamics
free energy perturbation
covalent modifier
irreversible inhibition
Michael addition


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