Subject: CCL:Boron MM parameters

From: "Denis S. Otkidach" <[email-masked]>
Date: Wed, 12 Jan 2000 18:35:51 +0300 (MSK)

On Fri, 7 Jan 2000, Jerry Perlstein wrote:

> Do any of you know of boron parameters for MM2 or MM3?
> JERRY

Dear Jerry,
Unfortunatly, there was only a few works devoted to this area, and they
dealt with a relatevely narrow range of boron-containing compounds.

A.Tropsha et al. J.Comp.Chem., 1994, v.15(3), 333.
C.Gerandi et al. Tetrahedron, 1994, v.50(29), 8815.
A.Whiting et al. J.Chem.Soc., Perkin Trans. 2, 1996, 1861.

Also we developed CHARMM-based parameter set (Sixth Electronic
Computational Chemistry Conference at
http://www.chemie.uni-regensburg.de/ECCC6/).

Denis.