Sorry for the shameless plug, but I think those interested in FF
development/solvent models may be interested. I just wanted to point
out that my (very large) study of small molecule hydration free
energies in explicit solvent using the GAFF parameter set recently
came out in JCTC (
http://dx.doi.org/10.1021/ct800409d).
This was work with Chris Bayly and others; we looked at 504 different
small molecules, and invested a significant amount of effort into
looking for functional groups that are poorly described by the force
field. We also computed nonpolar components using the WCA separation;
I figure this may be of use to folks working on implicit solvent
models.
Thanks,
David Mobley, Ph.D.
Assistant Professor of Chemistry
University of New Orleans
New Orleans, LA 70148
dlmobley.uno.edu
Office 504-280-6445
Fax 504-280-6860
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Received on Fri Feb 20 2009 - 01:18:52 PST
