From chemistry-request:~at~:server.ccl.net Thu Jul 4 07:42:35 2002 Received: from ovlev1.mdche.u-szeged.hu ([160.114.101.231]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g64BgVS16498 for ; Thu, 4 Jul 2002 07:42:32 -0400 Received: from localhost by ovlev1.mdche.u-szeged.hu (5.65v3.2/1.1.10.5/19Nov99-0914AM) id AA05249; Thu, 4 Jul 2002 13:49:38 +0100 Date: Thu, 4 Jul 2002 13:49:38 +0100 (GMT+0100) From: Csaba Hetenyi To: chemistry%!at!%ccl.net Subject: properties of ligand-protein binding Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII 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