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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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Veröffentlicht in:Sci Adv
Hauptverfasser: Tiwary, Pratyush, Mondal, Jagannath, Berne, B. J.
Format: Artigo
Sprache:Inglês
Veröffentlicht: American Association for the Advancement of Science 2017
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Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5451192/
https://ncbi.nlm.nih.gov/pubmed/28580424
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1126/sciadv.1700014
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