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Energy-entropy prediction of octanol–water logP of SAMPL7 N-acyl sulfonamide bioisosters
Partition coefficients quantify a molecule’s distribution between two immiscible liquid phases. While there are many methods to compute them, there is not yet a method based on the free energy of each system in terms of energy and entropy, where entropy depends on the probability distribution of all...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Springer International Publishing
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8295089/ https://www.ncbi.nlm.nih.gov/pubmed/34244906 http://dx.doi.org/10.1007/s10822-021-00401-w |