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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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Veröffentlicht in:J Phys Chem B
Hauptverfasser: Narayan, Brajesh, Buchete, Nicolae-Viorel, Elber, Ron
Format: Artigo
Sprache:Inglês
Veröffentlicht: 2021
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Online Zugang: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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