From chemistry-request@ccl.net Tue Jun 8 11:08:14 2004 Received: from cgatepro-3.mail.virginia.edu (guppy.mail.Virginia.EDU [128.143.2.218]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i58G8D4U016133 for ; Tue, 8 Jun 2004 11:08:13 -0500 Received: from [128.143.22.7] (account jg6q^at^cgatepro-3.mail.virginia.edu) by cgatepro-3.mail.virginia.edu (CommuniGate Pro WebUser 4.1.8) with HTTP id 87011405 for chemistry^at^ccl.net; Tue, 08 Jun 2004 12:12:07 -0400 From: "Jolanta Grembecka" Subject: docking program involving NMR data To: chemistry^at^ccl.net X-Mailer: CommuniGate Pro WebUser Interface v.4.1.8 Date: Tue, 08 Jun 2004 12:12:07 -0400 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="ISO-8859-1"; format="flowed" Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi, I am looking for a docking program (docking of small ligands to protein binding site), which would be able to involve the information derived from NMR experiments, namely the chemical shift perturbations (15N, 1N) observed during the ligand binding. I would appreciate any suggestions about such a software. Best regards, Jolanta Grembecka,Ph.D University of Virginia From chemistry-request@ccl.net Tue Jun 8 09:58:33 2004 Received: from mailserv.unb.ca (mailserv.unb.ca [131.202.3.23]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i58EwU4U012282 for ; Tue, 8 Jun 2004 09:58:30 -0500 Received: from gollum.unb.ca (gollum.unb.ca [131.202.3.51]) by mailserv.unb.ca (8.12.10/8.12.10) with ESMTP id i58ExRDU008105 for ; Tue, 8 Jun 2004 11:59:30 -0300 Received: from gollum.unb.ca (localhost.localdomain [127.0.0.1]) by gollum.unb.ca (8.12.8/8.12.8) with ESMTP id i58F2CAD018838 for ; Tue, 8 Jun 2004 12:02:12 -0300 Received: (from apache@localhost) by gollum.unb.ca (8.12.8/8.12.8/Submit) id i58F2AhV018826 for chemistry)at(ccl.net; Tue, 8 Jun 2004 12:02:10 -0300 Received: from raven.chem.unb.ca (raven.chem.unb.ca [131.202.164.46]) by webmail.unb.ca (IMP) with HTTP for ; Tue, 8 Jun 2004 12:02:10 -0300 Message-ID: <1086706930.40c5d4f283d90)at(webmail.unb.ca> Date: Tue, 8 Jun 2004 12:02:10 -0300 From: "Flight, Robert Maxwell" Reply-to: robert.flight)at(unb.ca To: Computational Chemistry List Subject: Autodock Zn parameters MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.2 X-Originating-IP: 131.202.164.46 X-UNB-MailScanner-Information: Please contact the ISP for more information X-UNB-VirusScanner: Found to be clean X-UNB-SpamDetails: X-MailScanner-From: l72k6)at(unb.ca X-Spam-Status: No, hits=2.0 required=7.5 tests=FROM_HAS_MIXED_NUMS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi All, I'm sure I have seen this on the list before, but the CCL is currently not searchable, so I have to ask again. We have a receptor with Zn, and are looking for the Eij and Rij parameters for Zn and Zn2+. Any help is greatly appreciated. Thanks, -Robert *************************** Robert Flight M.Sc. Chemistry Department of Chemistry University of New Brunswick Fredericton NB, Canada E3B 6E2 e-mail: robert.flight)at(unb.ca *************************** "A computer terminal is not some clunky old television with a typewriter in front of it. It is an interface where the mind and body can connect with the universe and move bits of it about." -- Hitch Hikers Guide to the Galaxy From chemistry-request@ccl.net Tue Jun 8 10:36:24 2004 Received: from mail-gw4.njit.edu (mail.njit.edu [128.235.251.32]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i58FaM4U014276 for >ccl.net>; Tue, 8 Jun 2004 10:36:22 -0500 Received: from webmail.njit.edu (webmail.njit.edu [128.235.251.121]) by mail-gw4.njit.edu (8.12.10/8.12.4) with ESMTP id i58FeBsj016803 for >ccl.net>; Tue, 8 Jun 2004 11:40:16 -0400 (EDT) Received: (from apache@localhost) by webmail.njit.edu (8.11.7+Sun/8.11.7) id i58FeCG20988 for chemistry<>ccl.net; Tue, 8 Jun 2004 11:40:12 -0400 (EDT) To: chemistry<>ccl.net Subject: How to View Lone Pair Message-ID: <1086709212.40c5dddc8b5bb<>webmail.njit.edu> Date: Tue, 08 Jun 2004 11:40:12 -0400 (EDT) From: dnp5<>njit.edu References: <43165.130.36.62.126.1086349577.squirrel<>www.TheWorld.com> >cnrs-orleans.fr> <200406071123.22950.egonw<>sci.kun.nl> In-Reply-To: <200406071123.22950.egonw<>sci.kun.nl> MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: IMP/PHP IMAP webmail program 2.2.4 X-Originating-IP: 128.235.91.29 X-Spam-Status: No, hits=1.0 required=7.5 tests=NO_REAL_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hello Everybody: I want to view lone pair of electrons in Nitogen and Oxygen using mol2 file of sybyl. Any idea how to do that? May be this has been answered in CCL previously but right now CCL database in not searchable. Thanks in advance. Deepangi Pandit From chemistry-request@ccl.net Tue Jun 8 13:07:02 2004 Received: from mailserv.unb.ca (mailserv.unb.ca [131.202.3.23]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i58I6w4U023336 for ; Tue, 8 Jun 2004 13:06:59 -0500 Received: from smeagol.unb.ca (smeagol.unb.ca [131.202.3.52]) by mailserv.unb.ca (8.12.10/8.12.10) with ESMTP id i58I7lDU002228 for ; Tue, 8 Jun 2004 15:07:47 -0300 Received: from smeagol.unb.ca (localhost.localdomain [127.0.0.1]) by smeagol.unb.ca (8.12.8/8.12.8) with ESMTP id i58IAWv4028031 for ; Tue, 8 Jun 2004 15:10:32 -0300 Received: (from apache@localhost) by smeagol.unb.ca (8.12.8/8.12.8/Submit) id i58IAWir028028 for chemistry[at]ccl.net; Tue, 8 Jun 2004 15:10:32 -0300 Received: from imac1.chem.unb.ca (imac1.chem.unb.ca [131.202.174.199]) by webmail.unb.ca (IMP) with HTTP for ; Tue, 8 Jun 2004 15:10:32 -0300 Message-ID: <1086718232.40c60118ad58c[at]webmail.unb.ca> Date: Tue, 8 Jun 2004 15:10:32 -0300 From: Joe Harriman To: CCL posting Subject: transition-state energies MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.2 X-Originating-IP: 131.202.174.199 X-UNB-MailScanner-Information: Please contact the ISP for more information X-UNB-VirusScanner: Found to be clean X-UNB-SpamDetails: X-MailScanner-From: s808o[at]unb.ca X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hello everyone, I have some transition-sate structures and their corresponding energies. In addition, I have the enantiomeric excess values for the products that arise from these transition-state structures. Is there a method that can be used to correlate in silico transition-state energies to the ee's reported in litterature. I have been searching in vain for a method, but have been unsuccesful to date. Any help would be greatly appreciated. Thank you, Joe ---------------------------------- Joe Harriman Computational Chemistry University of New Brunswick Room 228 Toole Hall s808o[at]unb.ca 476-6543 ----------------------------------