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Computer Simulations of the Dissociation Mechanism of Gleevec from Abl Kinase with Milestoning

Gleevec (a.k.a., imatinib) is an important anti-cancer (e.g., chronic myeloid leukemia) chemotherapeutic drug due to its inhibitory interaction with the Abl kinase. Here, we use atomically detailed simulations within the Milestoning framework to study the molecular dissociation mechanism of Gleevec...

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Vydáno v:J Phys Chem B
Hlavní autoři: Narayan, Brajesh, Buchete, Nicolae-Viorel, Elber, Ron
Médium: Artigo
Jazyk:Inglês
Vydáno: 2021
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC8192492/
https://ncbi.nlm.nih.gov/pubmed/33930271
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.1c00264
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