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Binding Pose Flip Explained via Enthalpic and Entropic Contributions
[Image: see text] The anomalous binding modes of five highly similar fragments of TIE2 inhibitors, showing three distinct binding poses, are investigated. We report a quantitative rationalization for the changes in binding pose based on molecular dynamics simulations. We investigated five fragments...
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| Publicado no: | J Chem Inf Model |
|---|---|
| Main Authors: | , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical
Society
2017
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5331458/ https://ncbi.nlm.nih.gov/pubmed/28079371 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.6b00483 |
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