|An extensive and vetted database of free energies of solvation.|
- Chemical engineering
- Drug development
- Developing solubility and bioavailability predictive models
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.
Ready for Licensing
- Non-profit organizations must submit a request here.
- Commercial organizations must purchase the online license using the link provided on the right panel.
- Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions Journal of Physical Chemistry B 113, 6378–6396 (2009)
- Generalized Born Solvation Model SM12 Journal of Chemical Theory and Computation 9, 609-620 (2013)