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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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| Publicado no: | J Chem Inf Model |
|---|---|
| Main Authors: | , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical
Society
2020
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7388155/ https://ncbi.nlm.nih.gov/pubmed/32551643 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.0c00280 |
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