From chemistry-request@server.ccl.net Mon Dec 30 05:35:36 2002 Received: from galileo.fis.unipr.it ([192.135.11.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBUAZZe11761 for ; Mon, 30 Dec 2002 05:35:35 -0500 Received: from fis.unipr.it (pc116.fis.unipr.it [160.78.33.116]) by galileo.fis.unipr.it (8.11.6/8.11.6) with ESMTP id gBUAZYg06072 for ; Mon, 30 Dec 2002 11:35:34 +0100 Message-ID: <3E102283.5030704@fis.unipr.it> Date: Mon, 30 Dec 2002 11:40:03 +0100 From: Eugenia Polverini Organization: Dip. Fisica Universita' di Parma User-Agent: Mozilla/5.0 (Windows; U; Win 9x 4.90; en-US; rv:1.0.1) Gecko/20020823 Netscape/7.0 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry@ccl.net Subject: binding constant in Autodock3 Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Hi all! I am new to the list, so I apologize if my question was already answered. I would like to know which is the relationship between the Ki (inhibition constant?) in the Autodock3 program output and the binding constant. How could I establish which of the different ligands of the same protein binds it stronger? Thank you in advance! Best wishes for a Happy Year! Eugenia -- Eugenia Polverini, Ph.D. Dept. of Physics University of Parma Parco Area delle Scienze, 7/A 43100 Parma ITALY Phone: +39 0521 905254 Fax: +39 0521 905223 E-Mail: eugenia.polverini@fis.unipr.it From chemistry-request@server.ccl.net Mon Dec 30 05:40:31 2002 Received: from mailstudenti.unimi.it ([159.149.10.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBUAeUe11842 for ; Mon, 30 Dec 2002 05:40:30 -0500 Received: from smtp.unimi.it (smtp.unimi.it [159.149.10.3]) by mailstudenti.unimi.it (iPlanet Messaging Server 5.1 (built May 7 2001)) with ESMTP id <0H7X005HWH0ENB@mailstudenti.unimi.it> for chemistry@ccl.net; Mon, 30 Dec 2002 11:26:38 +0100 (MET) Received: from heisenberg (heisenberg.chimica.unimi.it [159.149.240.30]) by smtp.unimi.it (iPlanet Messaging Server 5.1 (built May 7 2001)) with ESMTP id <0H7X00052H0FYM@smtp.unimi.it> for chemistry@ccl.net; Mon, 30 Dec 2002 11:26:39 +0100 (MET) Date: Mon, 30 Dec 2002 11:28:22 +0100 From: Alessandro Contini Subject: Relative concentration vs delta-deltaG To: CCL Message-id: <200212301128.22972.alessandro.contini@unimi.it> Organization: Istituto di Chimica Organica "Alessandro Marchesini" MIME-version: 1.0 Content-type: text/plain; charset=iso-8859-15 User-Agent: KMail/1.4.3 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id gBUAeVe11843 Hi, does anybody knows if it's possible to calculate relative concentration of compounds (e.g. isomers or conformers) in a mixture from their relative energies? Thanks and happy 2003 Alessandro Contini -- Dott. Alessandro Contini Istituto di Chimica Organica "Alessandro Marchesini" Facoltà di Farmacia Università degli Studi di Milano Via Venezian, 21 20133 Milano Tel. +390250314480 Fax +390250314476 http://users.unimi.it/istchimorg/pagconthtm.htm