Macrocycle Cell Permeability Measured by Solvation Free Energies in Polar and Apolar Environments

[Image: see text] The relation of surface polarity and conformational preferences is decisive for cell permeability and thus bioavailability of macrocyclic drugs. Here, we employ grid inhomogeneous solvation theory (GIST) to calculate solvation free energies for a series of six macrocycles in water...

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Detalles Bibliográficos
Autores principales: Kamenik, Anna S., Kraml, Johannes, Hofer, Florian, Waibl, Franz, Quoika, Patrick K., Kahler, Ursula, Schauperl, Michael, Liedl, Klaus R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7388155/
https://www.ncbi.nlm.nih.gov/pubmed/32551643
http://dx.doi.org/10.1021/acs.jcim.0c00280

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7388155/
https://www.ncbi.nlm.nih.gov/pubmed/32551643
http://dx.doi.org/10.1021/acs.jcim.0c00280

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