Subject: CCL:conformational search on ring systems

From: Mark Forster <[email-masked]>
Date: Mon, 08 Mar 1999 09:41:05 +0000

Dear CCL chemists

On Tue, 2 Mar 1999, Tamas Gunda wrote:
> >     is anybody aware of a software package that has a conformational
> > search tool applicable to ring-systems ?

I'll address this in two parts
    1) Code to measure ring conformation parameters.
    2) Software to manipulate ring conformations interactively.

1) For six membered rings our Unix/X11 code called mdXvu is available from
the Quantum Chemistry Program Exchange (QCPE) and one of its
features is the measurement of the Cremer Pople ring puckering
parameters.

2) The Biopolymer module of insightII (from MSI) has a nice tool
for 'ring flapping' i.e. selecting two atoms in a ring and pivoting the
intermediate ring atoms about the selected pair while maintaining the
bond lengths and angles. This works for 5,6,7.... membered rings.

Hope this helps.
--

  Dr Mark J Forster Ph.D.
  Principal Scientist
  Informatics Laboratory
  National Institute for Biological Standards and Control
  Blanche Lane, South Mimms,
  Hertfordshire EN6 3QG, United Kingdom.

  Tel  +44 (0)1707 654753
  FAX  +44 (0)1707 646730
  E-mail  [email-masked]