Subject: CCL:low barrier hydrogen bonds

From: Soaring Bear <[email-masked]>
Date: Wed, 13 May 1998 10:19:33 -0700 (MST)

>low barrier hydrogen bonds (LBHB for short)
>...
>I was wondering if anyone could tell me whether
>the common molecular mechanics force fields could be expected to properly
>model LBHB.  Can one expect AMBER, CHARMm, etc., to accurately predict the
>LBHB lengths and frequencies?  Or are these bonds unusual enough that new
>terms need to be included?

	Considering how variable crystal hydrogen bonds are 
[see Gilli in "Fund Princ of Molec Modeling" ed W Gans 1996
and GA Jeffrey & W Saenger "Hydrogen Bonding in Biol. Structures" 1991]
modeling forcefields can only be expected to be an approximation.

[7m[5mSOARING BEAR[0m PhD     [email-masked]     
Computational Medicinal Chemistry; Molecular Modeling; Pharmacognosy
Protein & DNA Structural Biology; Cancer Biochemistry; Informatics; QSAR
       http://ellington.pharmacy.arizona.edu/~bear/resume.html
                 currently seeking employment