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Role of Desolvation in Thermodynamics and Kinetics of Ligand Binding to a Kinase

[Image: see text] Computer simulations are used to determine the free energy landscape for the binding of the anticancer drug Dasatinib to its src kinase receptor and show that before settling into a free energy basin the ligand must surmount a free energy barrier. An analysis based on using both th...

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Publicat a:J Chem Theory Comput
Autors principals: Mondal, Jagannath, Friesner, Richard A., Berne, B. J.
Format: Artigo
Idioma:Inglês
Publicat: American Chemical Society 2014
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC4263462/
https://ncbi.nlm.nih.gov/pubmed/25516727
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct500584n
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