Subject: modeling surfactants

From: "Douglas A. Smith Ph.D." <[email-masked]>
Date: Fri, 27 Jun 1997 12:59:42 -0400

I have a number of general questions about modeling of surfactants and
chemical species composed of surfactants.

What force fields are best for this type of modeling?  Which have been
validated against experimental results?

What types of information is one generally after in doing, for example, an
MD simulation of one or more surfactants?

Are there any recent and useful review articles on this topic?

Please feel free to respond either to CCL or directly to me.  I prefer the
former, as it always tends to generate useful and often fruitful discussions.

Thanks in advance.

Doug
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From: Rick Venable <[email-masked]>
Date: Fri, 27 Jun 1997 14:48:30 -0400 (EDT)

> Are there any recent and useful review articles on this topic?

Our lab and others have published simulations of lipid bilayers and
monolayers; there are also publications on micelle systems.

Lipids have been simulated with AMBER, CHARMM and GROMOS force fields, and
give similar results in terms of general agreement with experimental data,
such as the lattice D spacing for multilayers.  Other properties have also
been studied, such as carbon-deuterium order parameters (measured via
NMR), but the relaxation times for some parts of the lipid molecules (e.g.
the headgroup) is so slow that the MD timescale doesn't produce
statistically significant sampling.

Authors to search for (independently):

Pastor, RW
Klein, ML
Tobias, D
Berendsen, HJC
Merz, K

I think most of the above have published reviews in the past few years.

--
Rick Venable                  =====\     |=|    "Eschew Obfuscation"
FDA/CBER Biophysics Lab       |____/     |=|
Bethesda, MD  U.S.A.          |   \    / |=|  ( Not an official statement or
[email-masked]  |    \  /  |=|    position of the FDA; for that,
http://nmr1.cber.nih.gov/           \/   |=|    see   http://www.fda.gov  )