MINNESOTA SOLVATION MODELS AND SOLVATION SOFTWARE

SOLVATION NEWS
SOFTWARE DEVELOPED IN OUR GROUP
The following computer programs have software for running our solvation models and are distributed from the University of Minnesota (alphabetically):
OTHER SOFTWARE 
The following computer programs also contain our solvation models but are not distributed from the University of Minnesota:
MORE INFORMATION 
A tabular comparison of which solvation models are available in each of these programs is also available:
REVIEW ARTICLES
  1. "Continuum Solvation Models: Classical and Quantum Mechanical Implementations," C. J. Cramer and D. G. Truhlar, in Reviews in Computational Chemistry, Vol. 6, edited by K. B. Lipkowitz and D. B. Boyd (VCH Publishers, New York, 1995), pp. 1-72. Available as PDF file

  2. "Development and Biological Applications of Quantum Mechanical Continuum Solvation Models," C. J. Cramer and D. G. Truhlar, in Quantitative Treatments of Solute/Solvent Interactions , edited by P. Politzer and J. S. Murray (Elsevier, Amsterdam, 1994), pp. 9-54. [Theor. Comp. Chem. 2, 9-54 (1994).] Available as PDF file

  3. "Structure and Reactivity in Aqueous Solutions: An Overview," C. J. Cramer and D. G. Truhlar, in Structure and Reactivity in Aqueous Solution: Characterization of Chemical and Biological Systems, edited by C. J. Cramer and D. G. Truhlar (American Chemical Society, Symposium Series 568, Washington, DC, 1994), pp. 1-9. Available as PDF file

  4. "Solvation Modeling in Aqueous and Nonaqueous Solvents: New Techniques and a Re-examination of the Claisen Rearrangement," J. W. Storer, D. J. Giesen, G. D. Hawkins, G. C. Lynch, C. J. Cramer, D. G. Truhlar, and D. A. Liotard, in Structure, Energetics, and Reactivity in Aqueous Solution: Characterization of Chemical and Biological Systems, ibid., pp. 24-49. Available as PDF file

  5. "Continuum Solvation Models," C. J. Cramer and D. G. Truhlar, in Solvent Effects and Chemical Reactivity, edited by O. Tapia and J. Bertrán (Kluwer, Dordrecht, 1996), pp. 1-80. [Understanding Chem. React. 17, 1-80 (1996).] Available as PDF file

  6. "Modeling Free Energies of Solvation and Transfer," D. J. Giesen, C. C. Chambers, G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, in Computational Thermochemistry, edited by K. Irikura and D. J. Frurip (American Chemical Society ,Symposium Series 677, Washington, DC), pp. 285-300 (1998). Available as PDF file

  7. "Modeling the Effect of Solvation on Structure, Reactivity, and Partitioning of Organic Solutes: Utility in Drug Design," C. C. Chambers, D. J. Giesen, G. D. Hawkins, W. H. J. Vaes, C. J. Cramer, and D. G. Truhlar, in Rational Drug Design, edited by D. G. Truhlar, W. J. Howe, A. J. Hopfinger, J. M. Blaney, and R. A. Dammkoehler (Springer, New York, 1999), pp. 51-72.  [IMA Vol. Math. Its Appl. 108, 51-72 (1999).] Available as PDF file

  8. "New Tools for Rational Drug Design," G. D. Hawkins, J. Li, T. Zhu, C. C. Chambers, D. J. Giesen, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, in Rational Drug Design, edited by A. L. Parrill and M. R. Reddy (American Chemical Society, Symposium Series Volume 719, Washington, DC, 1999), pp. 121-140. Available as PDF file

  9. "Universal Solvation Models," G. D. Hawkins, T. Zhu, J. Li, C. C. Chambers, D. J. Giesen, D. A. Liotard, C. J. Cramer, and D. G.  D. G. Truhlar, in Combined Quantum Mechanical and Molecular Mechanical Methods, edited by J. Gao and M. A. Thompson (American Chemical Society, Symposium Series Volume 712, Washington, DC, 1998), pp. 201-219. Available as PDF file

  10. "Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics," C. J. Cramer and D. G. Truhlar, Chemical Reviews 99, 2161-2200 (1999).

  11. "Solvation Thermodynamics and the Treatment of Equilibrium and Nonequilibrium Solvation Effects by Models Based on Collective Solvent Coordinates," C. J. Cramer and D. G. Truhlar, in Free Energy Calculations in Rational Drug Design, edited by M. R. Reddy and M. D. Erion (Kluwer Academic/Plenum, New York, 2001), pp. 63-95. Available as PDF file Unpublished errata

  12. "Molecular-Scale Modeling of Reactions and Solvation," D. G. Truhlar, in First International conference on Foundations of Molecular Modeling and Simulation, edited by P. T. Cummings. P. R. Westmoreland, and B. Carnahan (American Institute of Chemical Engineers, Symposium Series Vol. 97, New York, 2001), pp. 71-83. Available as PDF file

  13. “SMx Continuum Models for Condensed Phases,” C. J. Cramer and D. G. Truhlar, in Trends and Perspectives in Modern Computational Science, Lecture Series on Computer and Computational Sciences, Vol. 6, edited by G. Maroulis and T.E. Simos (Brill/VSP, Leiden, 2006), pp. 112-139. Available as PDF file

  14. "Transition State Theory and Chemical Reaction Dynamics in Solution," D. G. Truhlar and J. R. Pliego Jr., in Continuum Solvation Models in Chemical Physics: Theory and Application, edited by B. Mennucci and R. Cammi (Wiley, Chichester, 2007), pp. 339-366. Available as PDF file

  15. "A Universal Approach to Solvation Modeling," C. J. Cramer and D. G. Truhlar, Accounts of Chemical Research, 41, 760-768 (2008).

  16. "Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation," A. V. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Theory and Computation, accepted on March 25, 2008. (Perspective article)

BIBLIOGRAPHY (1991 - 2010) MN SOLVATION DATABASE
Presents a collection of 2923 experimental solvation free energies for 731 unique solutes in 91 solvents and gas-phase molecular geometries in Cartesian coordinates for the corresponding solutes.
    Version 2012
MN SOLVENT DESCRIPTOR DATABASE
A useful database of solvent descriptors for use with our solvation models is now available in PostScript and PDF format.
  1. PostScript format (320 Kb)
  2. PDF format (120 Kb)
OTHER LINKS
Homepage of Christopher J. Cramer
Homepage of Donald G. Truhlar
Minnesota Computational Chemistry Homepage
University of Minnesota Chemistry Department's Homepage

This document last modified  by Software Manager