Subject: Summary: sulfonamide force field parameters

From: Elizabeth Yuriev <[email-masked]>
Date: Sat, 09 Oct 1999 14:11:20 -0500

Dear CCLers,

A couple of weeks ago I posted the following question:

***
I am interested in force field parameters for sulfonamides, especially
aryl derivatives. I know that this question has been asked, answered and
summarized by David Chalmers in ca. '95 (can't check for sure since I
have not been able to use CCL search recently for some reason).
Therefore, I am after the papers or reviews on the subject appeared
since then. I am thinking about using MM2 but pointers to other force
fields are of interest as well.
***

The only response I got was from Takanori Kanazawa who suggested the
following references:

1. "Ab initio calculations and molecular mechanics(MM3) force field
development for sulfonamide and its alkyl derivatives"
   G.Liang et al. J.Mol.Stuct.(Theochem) 401(1997)165-179

2. "A Molecular Mechanics Valence Force Field for Sulaonamides Derived
by ab Initio Methods"
    J.B.Nicholas et al. JPC 95(1991)9803-9811

3. "Ab Initio Calculations on N-Methylmethanesulfonamimde and Methyl
Methanesulfonamide for the Development of Force Field Torsional
Parameters and Their Use in the Conformational Analysis of Some Novel
Estrogens"
    R.D.Bindal et al. JACS 112(1990)7861-7868

4. "An Ab Initio Study of Amino-Sulfur Compounds"
    M.Sabio et al. J.Mol.Struct.(Theochem) 206(1990)335-357

5. "An Ab Initio Comparative Study of the Electronic Properties of
Sulfonamide and Amides"
    J.Elguero et al. J.Mol.Struct.(Theochem) 184(1989)115-129

If more answers come, I will summarize again.

cheers,
Elizabeth

--
Elizabeth Yuriev, Ph.D.
Postdoctoral Fellow

Oklahoma Medical Research Foundation
Protein Crystallography
825 NE 13th Street
Oklahoma City, OK 73104

Ph: 405 271 1672
Fax: 405 271 3980
Email: [email-masked]