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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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| Publicado en: | J Phys Chem B |
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| Autores principales: | , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
2021
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| Materias: | |
| Acceso en línea: | 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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