[gmx-users] nonpolar contribution-DMSO

Dalmaris, John john.dalmaris at imperial.ac.uk
Thu Sep 16 13:12:15 CEST 2004


I want to calculate the nonpolar contribution to the solvation energy of peptides in DMSO. This is modeled as a term that is dependant on the solvent-accessible surface area of the molecule (Dgnp=gamma*SA+b). I can only find parameters derived from experimental data of the energy of transfer of alkanes into water. So far I have failed to find parameters for DMSO for this model or experimental data (DG vs SA) that I could fit myself.

Has anyone encountered any similar issue?

Many thanks in advance for your help.


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