Subject: Quantifying the 'extendedness' of a molecular conformation

From: "Agrafiotis, Dimitris" <Dimitris.Agrafiotis$at$3dp.com>
Date: Mon, 15 Sep 2003 21:42:48 -0400

Dear CCL,

Is there a well-established measure of the 'extendedness' of a molecular
conformation? I am looking
for a single numerical value that can be used to compare conformations of
the *same* molecule (the
higher or lower the value, the more extended the conformation). Many things
come to mind, but I
was wondering if there is a measure that is well established in the
literature (the original references
would be of great help). Thanks in advance.

__________________________________________________
Dimitris K. Agrafiotis, Ph.D.
Johnson & Johnson Pharmaceutical Research & Development
665 Stockton Drive
Exton, PA 19341
USA
Tel: (610) 458-6045
Fax: (610) 458-8249
E-mail: dagrafio$at$prdus.jnj.com
http://www.dimitris-agrafiotis.com