Subject: SUMMARY: MOPAC reaction path publications

From: Jeffrey J Gosper <[email-masked]>
Date: Thu, 31 Aug 1995 15:04:34 BST

A short while ago I posted the following question:

I am trying to locate computational studies that make use of the 
reaction path calculation offered by MOPAC (i.e. use of the -1 
optimization flag). I would therefore appreciate any pointers to 
published work on this matter. 

I'll summarize any responses as usual. 

***********************************

Thanks to those who responded however very few pointers were 
provided (I'm sure there must be more out there).

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From: Stanislaw Oldziej <[email-masked]> 
Subject: Re: CCL:MOPAC reaction path calculations 
To: Jeffrey J Gosper <[email-masked]> 

Hi Jeffrey, 

I have to you two works with using this option -1 in MOPAC to locate 
transition states. Both this works are from my lab: 

1. M.Tarnowska, St.Oldziej, A.Liwo, P.Kania, F.Kasprzykowski, 
Z.Grzonka. 
   MNDO study of the mechanism of the inhibition of cysteine 
proteinases 
   by diazomethyl ketones. Eur. Biophys. J., 21, 217-222 (1992) 

2. A.Tempczyk, M.Tarnowska, A.Liwo, E.Borowski. A theoretical study 
of 
   glucosamine synthase. II. Combined quantum and molecular 
mechanics 
   simulation of sulfhydryl attack on the carboxyamide group. Eur. 
   Biophys. J., 21, 137-145 (1992) 

You also may look at the work of Kolllman's group: 

3. E.H.Alison, P.A.Kollman. OH- versus SH- nucleophilic attack on 
amides: 
   Dramatically different gas-phase and solvation energetics. 
J.Am.Chem.Soc., 
   110, 7195-7200 (1988) 

Stanislaw Oldziej 
Faculty of Chemistry 
University of Gdansk 
Sobieskiego 18, 80-952 Gdansk 
POLAND 
***************************************************

I have published one such article, and another has been submitted 
recently. 
Here is the reference for the published paper: 
Martin, N.H.;  Allen, D.B.;  Taylor, K.N. "Semi-Empirical Molecular 
Orbital 
Calculations on the Reaction of Singlet Oxygen with Vinylamine; 
Examination 
of a Charge-Transfer Mechanism," J. Elisha Mitchell Sci. Soc. 1991, 
107, 
89-96. 

        Good luck. 
                Ned H. Martin 
********************************************************************
Ned H. Martin, Chair 
Department of Chemistry 
University of North Carolina at Wilmington      Voice: 910-395-3453 
601 S. College Rd                               Fax:   910-395-3013 
Wilmington, NC 28403-3297                       
[email-masked] 
********************************************************************

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 Dr. Jeff Gosper                                         
 Dept. of Chemistry		                        
 BRUNEL University                                     
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