Solvation Thermodynamics in Different Solvents: Water–Chloroform Partition Coefficients from Grid Inhomogeneous Solvation Theory

• DOI: 10.1021/acs.jcim.0c00289
• Publication Date: 2020-07-08T17:07:01Z
• Authors: Johannes Kraml; Florian Hofer; Anna S. Kamenik; Franz Waibl; Ursula Kahler; Michael Schauperl; Klaus R. Liedl
• Keywords: Solubility; Solvents; Thermodynamics; Water; Chloroform; 01 natural sciences; 0104 chemical sciences

Reliable information on partition coefficients plays a key role in drug development, as solubility decisively affects bioavailability. In physicochemical context, the coefficient of solute between two different solvents can be described function solvation free energies. Hence, substantial scientific efforts have been made toward accurate predictions energies various solvents. The grid inhomogeneous theory (GIST) facilitates calculation this study, we introduce an extended version GIST algorithm, which enables for chloroform addition to water. Furthermore, allows localization enthalpic and entropic contributions. We test our approach by calculating water set eight small molecules. report Pearson correlation 0.96 experimentally determined calculated coefficients. capability reliably predict possibility localize their contributions allow optimization compound's coefficient. Therefore, presume that methodology will great benefit efficient development pharmaceuticals.