How Reactive are Druggable Cysteines in Protein Kinases?

2017 · doi:10.26434/chemrxiv.5483368.v1
preprint OA: closed CC-BY-NC-ND-4.0
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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.

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License: CC-BY-NC-ND-4.0