These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: Calculation of the solvation free energy of neutral and ionic molecules in diverse solvents.
    Author: Lee S, Cho KH, Lee CJ, Kim GE, Na CH, In Y, No KT.
    Journal: J Chem Inf Model; 2011 Jan 24; 51(1):105-14. PubMed ID: 21133372.
    Abstract:
    The solvation free energy density (SFED) model was modified to extend its applicability and predictability. The parametrization process was performed with a large, diverse set of solvation free energies that included highly polar and ionic molecules. The mean absolute error for 1200 solvation free energies of the 379 neutral molecules in 9 organic solvents and water was 0.40 kcal/mol, and for 90 hydration free energies of ions was 1.7 kcal/mol. Overall, the calculated solvation free energies of a wide range of solute functional groups in diverse solvents were consistent with experimental data.
    [Abstract] [Full Text] [Related] [New Search]