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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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| Publicado no: | J Chem Inf Model |
|---|---|
| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical
Society
2021
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8317156/ https://ncbi.nlm.nih.gov/pubmed/34165298 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.0c01478 |
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