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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2014
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4263462/ https://www.ncbi.nlm.nih.gov/pubmed/25516727 http://dx.doi.org/10.1021/ct500584n |