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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Detalhes bibliográficos
Publicado no:Sci Rep
Main Authors: Sun, Huiyong, Tian, Sheng, Zhou, Shunye, Li, Youyong, Li, Dan, Xu, Lei, Shen, Mingyun, Pan, Peichen, Hou, Tingjun
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group 2015
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Article
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4326958/
https://ncbi.nlm.nih.gov/pubmed/25678308
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep08457
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