From chemistry-request@ccl.net Tue Mar 26 15:44:30 1991
Date: Tue, 26 Mar 91 13:27:00 EST
From: todd@sg.ab.umd.edu (Todd Tenenholz)
To: chemistry@ccl.net
Subject: MOPAC review articles
Status: R


   We are trying to do some molecular simulations on a series of molecules
which consist of two acridine ring structures linked by alkane chains of 
varying length. Since we are trying to measure the distance between the rings
in our model, and use the answers to explain experimental results, we want
fairly accurate measurements, (to within about 2 angstroms, at least). 

   One of the questions we would like to awnser is whether or not molecular
mechanics (ie, SYBYL) will do an adequate job on this series, or will we have
to use semi-empirical methods. We are going to run MOPAC on one of these 
molecules, but since I am not familiar with these methods, I am not sure
what to do with the results or how to interpret them. Can anyone suggest
some good review articles which explain in a general fashion what the output
from MOPAC means?

Thanks in advance,
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Todd Tenenholz, Coordinator | Internet: todd@sg.ab.umd.edu | Dept. Biol. Chem.
MOLECULAR GRAPHICS FACILITY | Phone: (301) 328-7165        | 660 W. Redwood St.
Univ. Md. Medical School    | FAX  : (301) 328-8408        | Baltimore, Md 21201
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