AMBER Archive (2004)

Subject: AMBER: nonpalar energy contribution-DMSO

From: Dalmaris, John (john.dalmaris_at_imperial.ac.uk)
Date: Sat Aug 28 2004 - 09:11:43 CDT

Hello Amber Users,

I am using MM_PBSA to calculate the binding free energy of a system in DMSO. With respect to the nonpalar energy contribution to the free energy of solvation I am trying to find out whether the relationship between the nonpolar term of the freen energy is linearly dependant on the solvent accessible surface. The papers that I come accross deal with water as solvent. I also find general citations that the solute-solvent DG(vdw+cavity) is proportional to the SA. Does this also apply to DMSO? Any suggestions of how to treat the gama and b parameters of the nonpolar term in the case of DMSO would be mostly welcomed.

Many thanks for the help.

Best wishes,

John

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