Subject: Advice on predicting enantiomeric selectivity with comp chem

From: Chris Harwell <[email-masked]>
Date: Thu, 12 Nov 1998 09:46:04 -0600 (CST)

Dear CCL'ers,

A coleague asked me to solicit the expertise of this list.  He is an
analytical chemist working with chiral separations, and is just getting
started using molecular modeling, initially using sybyl.

The question:  what would be the best predictive method for determining
the interaction between two different enantiomers and a chiral surfactant.

	They uses capillary electrophoresis to perform enantiomeric
separations using surfactants.  The surfactants are polymerized amino acid
bases.  They suspect hydrophobic/hydrophilic and electrostatic effects
cause the separations.  They do notice temperature effects where the order
of separation may even reverse.

1) What methods (molecular mechanics, monte carlo, semi-empirical,
force-field, other?) would be able to identify this type of difference in
a practical amount of time?

2) If you know of any literature references or similar topics which could
be searched in the literature your recommendations would be greatly
appreciated!

Thank you very much!

Sincerely,

Chris Harwell
[email-masked]