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Minnesota Solvation (MNSOL) Database

Technology #2020-340

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License this Technology
Minnesota Solvation (MNSOL™) Database - Commercial License
$6,000.00
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Minnesota Solvation Database
Categories
Researchers
Christopher J. Cramer, PhD
Vice President for Research, Distinguished McKnight University Professor
External Link (chem.umn.edu)
Donald G. Truhlar. PhD
Regents Professor
External Link (chem.umn.edu)
Managed By
Andrew Morrow
Technology Licensing Officer
Publications
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)
An extensive and vetted database of free energies of solvation.

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.

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.

Publications

  • 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)