Minnesota Solvation (MNSOL) Database
An extensive and vetted database of free energies of solvation.
Technology No. 2020-340
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Applications
- Chemical engineering
- Drug development
- Developing solubility and bioavailability predictive models
Overview
The Minnesota Solvation Database consists of a collection of 3037 experimental free energies of solvation or transfer free energies for 790 unique solutes in 92 solvents (including water) and gas-phase M06-2X/MG3S optimized molecular geometries in Cartesian coordinates for the corresponding solutes. All of the 790 solutes in this database (541 neutrals and 249 singly-charged ions) contain at most the following elements: H, C, N, O, F, Si, P, S, Cl, Br, and I. User manual with detailed description of the dataset and example calculations is included.
Phase of Development
Database -- version 2012 (MNSol-v2012) -- available for download.
ResearchersVice President for Research, Distinguished McKnight University Professor
External Link (chem.umn.edu)
Regents Professor
External Link (chem.umn.edu)
Publications
Journal of Physical Chemistry B, 113, 6378–6396 (2009)
Journal of Chemical Theory and Computation, 9, 609-620 (2013)
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- Commercial organizations must purchase the online license using the link provided on the right panel.
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