Subject: solvation by ethylene glycol

From: [email-masked] (Douglas A. Smith Ph.D.)
Date: Wed, 18 Dec 1996 11:27:22 -0500

OK, gang, here is a hard one...

I would like to look at the solvation of various small organic molecules in
ethylene glycol.  I am expecting hydrogen bonding to be significant in some
systems.  Therefore, I am not sure that simply using a dielectric constant
for ethylene glycol, or a continuum model (Tomalia, reaction field, etc.)
that uses only molecular shape, charge, and dielectric without accounting
for explicit interactions will really be of use.

What programs and/or methods are there that might be of use and reasonable
accuracy?  I am open to MD or MC with explicit solvent (although I am not
sure that anyone has developed a good box of ethylene glycol -- too many
problems with intramolecular hydrogen bonding and getting the torsional
potential right).  I am also open to continuum methods if they will handle
the hydrogen bonding (GBSA, AMSOL -- but I don't think the parameterization
for ethylene glycol has been done).  Or, of course, anything else that I
haven't mentioned or thought of.

Doug
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