AMBER Archive (2009)

Subject: [AMBER] paper of interest for FF development/solvent models

From: David Mobley (dmobley_at_gmail.com)
Date: Thu Feb 19 2009 - 09:15:04 CST

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_at_uno.edu
Office 504-280-6445
Fax 504-280-6860

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