From arthur@csb0.IPC.PKU.EDU.CN Thu Jan 18 07:04:52 1996 Received: from csb0.IPC.PKU.EDU.CN for arthur@csb0.IPC.PKU.EDU.CN by www.ccl.net (8.6.10/950822.1) id GAA20869; Thu, 18 Jan 1996 06:51:15 -0500 Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA02799; Thu, 18 Jan 96 19:47:44 -0800 Date: Thu, 18 Jan 1996 19:47:44 -0800 (PST) From: Arthur Wang To: CCL mailing list Subject: Charges on the protein? Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, It is well known that the electrostatic interactions is one of the most important features in ligand-receptor binding. To calculate it, partial charges of both the ligand and the receptor (usually a protein molecule) are needed to be integrated into the Coulomb formula. If the ligand is a small, common organic molecule, relatively reliable values could be obtained by using semi-empirical algorithm. But the charges on the protein remain as a stumbling block. At present, many people use residue charge templates, which are derived from the quantum mechanical results of three peptides. The drawback of doing so is obvious. So my question is, is there any better way to get the partial charges on the protein? Any experience? Any ideas? Pointers to any literature are also appreciated. Best Wishes, Arthur _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ Arthur Wang Doctoral Candidate _/ _/ Molecular Design Lab _/ _/ Institute of Physical Chemistry, Peking University _/ _/ Beijing 100871, P.R.China _/ _/ _/ _/ E-mail: arthur@ipc.pku.edu.cn _/ _/ Tel: 86-10-2501490 Fax: 86-10-2501725 _/ _/ WWW: http://www.ipc.pku.edu.cn/arthur/home.htm _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/