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Alkane/Water Partition Coefficient Calculation Based on the Modified AM1 Method and Internal Hydrogen Bonding Sampling Using COSMO-RS

[Image: see text] We introduce a physics-based model for calculating partition coefficients of solutes between water and alkanes, using a combination of a semi-empirical method for COSMO charge density calculation and statistical sampling of internal hydrogen bonds (IHBs). We validate the model on t...

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Detalles Bibliográficos
Autores principales:	Petris, Panagiotis C., Becherer, Paul, Fraaije, Johannes G. E. M.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8317156/ https://www.ncbi.nlm.nih.gov/pubmed/34165298 http://dx.doi.org/10.1021/acs.jcim.0c01478

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