From jle@world.std.com  Wed Jan  6 08:52:58 1993
Date: Wed, 6 Jan 1993 13:52:58 -0500
From: jle@world.std.com (Joe M Leonard)
Message-Id: <199301061852.AA22092@world.std.com>
To: chemistry@ccl.net
Subject: Looking for Conformational Analyis references


I am aware of several/many articles comparing various conformational
analysis methods for self-consistency, but can't quickly place any
that compare the results against experimental properties (which are
configuration dependent).  I know folks have run methods against X-ray
structures, but I'm interested in small molecules (up to 100 or so).

No, I'm not looking for a comparison of methods as much as an evaluation
of the use of methods with molecular mechanics, or quantum mechanical
techniques - showing that (a) experimental quantities are reproduced
and/or (b) levels of theory are/aren't sufficient.

I'm still looking, but would appreciate pointers to anything folks might
know about.  I have the Rev Comp Chem 1-3...

Flippantly, I know conf anal "is a good thing", but am looking for results
that indicate that the ranked structures actually reproduce what's
seen experimentally rather than conform to what's expected from
Chemical Intuition.

Joe Leonard