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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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| 發表在: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , |
| 格式: | Artigo |
| 語言: | Inglês |
| 出版: |
American
Chemical Society
2014
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| 在線閱讀: | 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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