Subject: computational solvent mapping/active sites

From: David Gallagher <[email-masked]>
Date: Tue, 12 Feb 2002 16:01:50 -0800

If locating active sites is the main interest, a recent JACS paper suggests 
that active sites in enzymes correlate with the position of the frontier 
molecular orbitals (calculated on the "solvated" protein with MOPAC 2000 
using the COSMO solvent model).

See: Kazuki Ohno et al, J. Am. Chem. Soc. 2001, 123, 8161-8162. Effects of 
Hydration on the Electronic Structure of an Enzyme: Implications for 
Catalytic Function.

MOPAC 2000 info at www.mopac2000.com

David Gallagher

At 01:27 PM 2/11/2002 -0800, eric hu wrote:
>Hello,
>
>I'm collecting the references and softwares which can
>detect enzyme active site by solvent mapping
>algorithm. Any suggestion is welcome. Thanks!
>
>Eric