From chemistry-request@ccl.net Mon May 25 02:00:06 1992
Date: 25 May 1992 00:05:35 -0400 (EDT)
From: Dale Southard <GRX1512@uoft02.utoledo.EDU>
Subject: Help with SCRF solvation method....
To: chemistry@ccl.net
Status: R


Dear Comp Chem Readers:

Is there anyone out there using the Karelson, Tamm, Katritzky, Cato & Zerner
extensions for the implementation of self-consistent reaction field solvation
in the MOPAC/AMPAC programs?  I'm running into some difficulty duplicating
the literature results with the supplied test decks so I'm looking for
tips or suggestions.  Perhaps a recompile...<sigh>....

Please respond via e-mail (I really don't think this intrests much of the
net).

Dale Southard


From chemistry-request@ccl.net Mon May 25 11:46:00 1992
Date: 25 May 1992 10:22:52 -0400 (EDT)
From: "DOUGLAS A. SMITH" <FAX0236@uoft02.utoledo.EDU>
Subject: Protein binding sites
To: chemistry@ccl.net
Status: R

I recall that someone from Cray was looking recently for an algorithm to
find binding pockets in proteins (that is a very loose and limited
summary of his request, I believe).  Anyway, in the latest issue of the
QCPE Bulletin, program 617 by Mickael Connolly, calld VOID:  VOLUME OVERLAP,
ISOTOPY AND DOCKING, is announced.  it is a program "for computing packing 
defects in protein molecules and for attempting to predict protein-protein
associations."  The description goes further (but I won't).  It seems to
do a lot of other things as well.  Take a look.

Doug Smith