Revealing the favorable dissociation pathway of type II kinase inhibitors via enhanced sampling simulations and two-end-state calculations

How does a type II inhibitor bind to/unbind from a kinase target is still a confusing question because the small molecule occupies both the ATP pocket and the allosteric pocket of the kinase binding site. Here, by using enhanced sampling simulations (umbrella sampling, US) and two-end-state free ene...

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Detalles Bibliográficos
Autores principales: Sun, Huiyong, Tian, Sheng, Zhou, Shunye, Li, Youyong, Li, Dan, Xu, Lei, Shen, Mingyun, Pan, Peichen, Hou, Tingjun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2015
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4326958/
https://www.ncbi.nlm.nih.gov/pubmed/25678308
http://dx.doi.org/10.1038/srep08457

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