Subject: Sulfonamide summary.

From: David Chalmers <[email-masked]>
Date: Wed, 26 Jul 1995 09:57:30 -0500 (CDT)

Hello again,

Thanks to all who took time to reply to my request for sulfonamide 
parameters - and there were many.  It looks like I missed some obvious ones.

Rossi et al.  Application of the Free Energy Pertubation Method to Human 
Carbonic Anhydrase II Inhibitors.  J. Med. Chem. 1995, 38, 2061-2069.

Nicholas et al., "A Molecular Mechanics Valence Force Field for
Sulfonamides Derived by Ab Initio Methods." J. Phys. Chem. 95:9803-9811
(1991). 

Bindal et al., "Ab Initio Calculations on N-Methylmethansulfonamide
and Methyl Methanesulfonate for the Development of Force Field Parameters
and Their Use in the Conformational Analysis of Some Novel Estrogens."
JACS 112:7861-7868 (1990).

These papers report calculations on sulfonamides but no real parameters 
are given.

Vedani, J. Amer. Chem. Soc. 111(1989)4075 (Yeti)
Merz, J. Amer. Chem. Soc. 113(1991)4484 (Amber)

Various people made additional comments:

Quentin McDonald and Peter Shenkin said that the new version of 
Macromodel contains MM2* sulfonamide parameters developed by Carol
Parish and Hanoch Senderowitz.

Kent Stewart suggested:

There is a nice compilation of aryl sulfonamides in Cambridge Crystal
Structure database in the supplementary material in J. Am. Chem. Soc. 117,
1181 (1995). 

Heather Gordon suggested this paper may be of interest:

"Force Field Parameters for Sulfates and Sulfamates based on
ab initio calculations:  extensions of AMBER and CHARMm Fields"
C.J.M. Huige and C. Altona, J. Comput. Chem. 16(1), 56 (1995).

David

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David Chalmers				   		[email-masked]
Department of Mol. Biol. and Pharmacol.
Washington University School of Medicine
Campus Box 8103, 660 S. Euclid Ave			Lab:  +1 314 362 2515
St Louis, MO 63110, USA					Fax:  +1 314 362 7058
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