How and when does an anticancer drug leave its binding site?

Obtaining atomistic resolution of drug unbinding from a protein is a much sought-after experimental and computational challenge. We report the unbinding dynamics of the anticancer drug dasatinib from c-Src kinase in full atomistic resolution using enhanced sampling molecular dynamics simulations. We...

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Detalles Bibliográficos
Autores principales: Tiwary, Pratyush, Mondal, Jagannath, Berne, B. J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Association for the Advancement of Science 2017
Materias:
Research Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5451192/
https://www.ncbi.nlm.nih.gov/pubmed/28580424
http://dx.doi.org/10.1126/sciadv.1700014

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5451192/
https://www.ncbi.nlm.nih.gov/pubmed/28580424
http://dx.doi.org/10.1126/sciadv.1700014

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