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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...
Tallennettuna:
| Julkaisussa: | J Chem Theory Comput |
|---|---|
| Päätekijät: | , , |
| Aineistotyyppi: | Artigo |
| Kieli: | Inglês |
| Julkaistu: |
American
Chemical Society
2014
|
| Linkit: | 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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