properties of ligand-protein binding

From: Csaba Hetenyi <csaba -8 at 8- ovlev1.mdche.u-szeged.hu>
Subject: properties of ligand-protein binding
Date: Thu, 4 Jul 2002 13:49:38 +0100 (GMT+0100)

Dear CCLers,
 Could you recommend free programs for the calculations of the follwing
 properties:
 -the fraction of the ligand volume buried inside the binding pocket,
 -the size of lipophilic cavities along the protein-ligand interface,
 -the solvent-accessible surface (SAS) of nonpolar parts of the
 ligand, and
 -the number of close contacts between non-hydrogen-bonded polar atoms of
 the ligand and the protein?
 Any contribution is appreciated. Programs will be summarized.
 Best wishes,
 Csaba
 _______________________________________
 Csaba Hetenyi, M.Sc., Ph.D.
 University of Szeged
 Dept. of Medical Chemistry
 Addr.:H-6720 Szeged, Dom ter 8, Hungary
 Tel.: +36-62545147 or: +36-62545136
 Fax.: +36-62545971