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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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Detalles Bibliográficos
Autores principales:	Schauperl, Michael, Czodrowski, Paul, Fuchs, Julian E., Huber, Roland G., Waldner, Birgit J., Podewitz, Maren, Kramer, Christian, Liedl, Klaus R.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2017
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5331458/ https://www.ncbi.nlm.nih.gov/pubmed/28079371 http://dx.doi.org/10.1021/acs.jcim.6b00483

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