From darryl _-at-_)om3.ch.umist.ac.uk  Mon Nov 18 23:38:35 1996
Received: from nessie.mcc.ac.uk  for darryl ^%at%^ om3.ch.umist.ac.uk
	by www.ccl.net (8.8.2/950822.1) id WAA15681; Mon, 18 Nov 1996 22:40:10 -0500 (EST)
Received: from om3.ch.umist.ac.uk (actually trigger.ch.umist.ac.uk) 
          by nessie.mcc.ac.uk with SMTP (PP); Mon, 18 Nov 1996 13:14:48 +0000
Received: by om3.ch.umist.ac.uk (940406.SGI/) 
          for chemistry%www.ccl.net # - at - # nessie.mcc.ac.uk id AA08182;
          Mon, 18 Nov 96 13:40:39 GMT
Date: Mon, 18 Nov 1996 13:40:38 +0000 (GMT)
From: Darryl Ellson <darryl%!at!%om3.ch.umist.ac.uk>
Subject: Computational studies of histidine radicals.
To: chemistry -A_T- www.ccl.net
Message-Id: <Pine.3.89.9611181325.E326-0100000 ^%at%^ trigger.ch.umist.ac.uk>





Dear All,

I am looking for any computational studies (particularly, but not 
necesssarily, DFT )which have been carried out on histidine radicals (neutral,
cationic and +2 charged) or on related  truncated species, such as 
4Me-Imidazole.

I am particularly interested in calculated vibrational frequencies and/or 
mode assignments for these species.

If anyone could point me in a useful direction I would be most grateful.

Regards.

Darryl A. Ellson


Darryl A. Ellson - Molecular Design & Simulation Laboratory.
Dept. Chemistry, UMIST, Manchester. UK. M60 1QD
Tel: 0161-236-3311 x4476    Fax: 0161-236-7677
   |_o_|   "Unless I am very much mistaken... I AM very much mistaken !"
 []=(_)=[] (M.Walker)