From bgobbi@CHBS.CIBA.COM Thu Nov 24 02:14:17 1994 Received: from chsun.eunet.ch for bgobbi@CHBS.CIBA.COM by www.ccl.net (8.6.9/930601.1506) id BAA06281; Thu, 24 Nov 1994 01:40:53 -0500 Received: from Ciba-GW.CHBS.CIBA.COM by chsun.eunet.ch (8.6.4/1.34) id HAA16645; Thu, 24 Nov 1994 07:42:00 +0100 Received: from Central.CHBS.CIBA.COM by Ciba-GW.CHBS.CIBA.COM (4.1/Ciba2.0-R1.0) id AA20922; Thu, 24 Nov 94 07:41:12 +0100 Received: from wirz.chbs (cgchb.uss.is.chbs) by Central.CHBS.CIBA.COM id AA02620; Thu, 24 Nov 1994 07:40:44 +0100 (5.65c8/Ciba2.0-C1.1) Received: from is7w_gobbial1 ([192.37.34.17]) by wirz.chbs id AA03730; Thu, 24 Nov 94 07:40:44 +0100 (4.1/SMI-3.2-CG-1.1A) Message-Id: <9411240640.AA03730@wirz.chbs> Sender: From: "Alberto Gobbi" To: CHEMISTRY@ccl.net Date: Thu, 24 Nov 1994 07:40:14 +1 Subject: Available Chemical Databases? Reply-To: bGobbi@CHBS.CIBA.COM Priority: normal X-Mailer: Pegasus Mail/Windows (v1.22) Dear Netters, Stimulated by the discussion about the NCI database I would like to compile a list of all available chemical databases. I would like to know about free and commercial databases with any kind of chemical information and structure representation/registry-number. Since I believe that most people are interested in the compiled list please reply to me, I will summarize the answers to the list. Thanks Alberto From flamant@messiaen.scf.fundp.ac.be Thu Nov 24 10:14:24 1994 Received: from hermes.fundp.ac.be for flamant@messiaen.scf.fundp.ac.be by www.ccl.net (8.6.9/930601.1506) id KAA09207; Thu, 24 Nov 1994 10:09:39 -0500 Received: by hermes.fundp.ac.be; id AA06329; Thu, 24 Nov 1994 16:14:41 +0100 Received: from messiaen.scf.fundp.ac.be by hermes.fundp.ac.be; id AA06329; Thu, 24 Nov 1994 16:14:41 +0100 Received: by messiaen.scf.fundp.ac.be (AIX 3.2/UCB 5.64/4.03) id AA15755; Thu, 24 Nov 1994 16:00:55 +0100 From: flamant@messiaen.scf.fundp.ac.be (Isabelle Flamant) Message-Id: <9411241500.AA15755@messiaen.scf.fundp.ac.be> To: chemistry@ccl.net Subject: incomplete Bessel function Date: Thu, 24 Nov 94 16:00:54 +0100 Hello, I need to calculate the incomplete Bessel function. The form of this function is defined by the formula inf K (x,y) = int exp(-(xt+(y/t))) * (t**(n-1)) dt n 1 with x and y .gt. 0 and arbitrary n. More particularly, I have to evaluate this for n=0. Does anybody have any information on the availability of algorithm(s) for this. Thanks in advance. Isabelle Flamant From weifan@gibbs.oit.unc.edu Thu Nov 24 15:14:28 1994 Received: from gibbs.oit.unc.edu for weifan@gibbs.oit.unc.edu by www.ccl.net (8.6.9/930601.1506) id OAA10882; Thu, 24 Nov 1994 14:46:55 -0500 Received: from localhost by gibbs.oit.unc.edu (8.6.4.3/10.1) id OAA28097; Thu, 24 Nov 1994 14:46:55 -0500 Date: Thu, 24 Nov 1994 14:46:54 -0500 (EST) From: Weifan Zheng Subject: Parameters for Heme group To: chemistry@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, o I am modeling cytochrome P450 enzymes. I wonder if anybody knows: (1) any parameters ( Molecular Mechanics force field parameters ) for HEME group; (2) what is the suitable way to calculate atomic charges of the atoms of HEME group including Fe. o Does anybody know the email address for the following people ? Dr. D. A. Giammona, Dr. D.A. Case, Dr. M. A. Lopez Dr. Rick L. Ornstein Any information may help. Thank you! Weifan Lab for Molecular Modeling School of Pharmacy UNC-Chapel Hill NC 27599-7360 From weifan@gibbs.oit.unc.edu Thu Nov 24 16:14:29 1994 Received: from gibbs.oit.unc.edu for weifan@gibbs.oit.unc.edu by www.ccl.net (8.6.9/930601.1506) id PAA11011; Thu, 24 Nov 1994 15:21:15 -0500 Received: from localhost by gibbs.oit.unc.edu (8.6.4.3/10.1) id PAA28829; Thu, 24 Nov 1994 15:21:13 -0500 Date: Thu, 24 Nov 1994 15:21:12 -0500 (EST) From: Weifan Zheng Subject: Parameters for Heme group To: chemistry@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, o I am modeling cytochrome P450 enzymes. I wonder if anybody knows: (1) any parameters ( Molecular Mechanics force field parameters ) for HEME group; (2) what is the suitable way to calculate atomic charges of the atoms of HEME group including Fe. o Does anybody know the email address for the following people ? Dr. D. A. Giammona, Dr. D.A. Case, Dr. M. A. Lopez Dr. Rick L. Ornstein Any information may help. Thank you! Weifan weifan@gibbs.oit.unc.edu Lab for Molecular Modeling School of Pharmacy UNC-Chapel Hill NC 27599-7360 From Patrick.Bultinck@rug.ac.be Thu Nov 24 16:20:31 1994 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.6.9/930601.1506) id PAA11024; Thu, 24 Nov 1994 15:21:56 -0500 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA04716 (5.67b/IDA-1.5 for ); Thu, 24 Nov 1994 21:21:06 +0100 Received: by allserv.rug.ac.be (5.0/SMI-SVR4) id AA17170; Thu, 24 Nov 1994 21:21:41 +0100 Date: Thu, 24 Nov 1994 21:21:40 +0100 (MET) From: Patrick Bultinck To: "comp. chem. list" Subject: Botschwina-Meyer basis set Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Length: 656 Dear Netters, Does anybody have the details on the 5s2p basisset of Botschwina and Meyer for hydrogen. I had found a reference to Chem. Phys., but when I ordered it from another universities librabry (we don' have Chem. Phys.), the reference prooved to be wrong. I would very much appreciate it if somebody could give me the details on the set since I then would immediately have the right numbers and reference, and I don't have to wait so long for the copies to arrive. (provided I'd get the right reference) The reference I had was : Chem. Phys., 20 (1977) 4. Thank you, Patrick Bultinck, University of Ghent (Belgium), Fax. /32/9/264.49.83 From WORSNOP@chem1.chem.dal.ca Thu Nov 24 20:14:31 1994 Received: from Snoopy.UCIS.Dal.CA for WORSNOP@chem1.chem.dal.ca by www.ccl.net (8.6.9/930601.1506) id UAA12474; Thu, 24 Nov 1994 20:12:53 -0500 Received: from chem1.chem.dal.ca (CHEM1.Chem.Dal.Ca [129.173.17.47]) by Snoopy.UCIS.Dal.CA (8.6.8.1/8.6.6) with SMTP id VAA09874 for ; Thu, 24 Nov 1994 21:12:50 -0400 Received: from CHEM1/MERCURYQUEUE by chem1.chem.dal.ca (Mercury 1.13); Thu, 24 Nov 94 21:12:51 -0400 Received: from MERCURYQUEUE by CHEM1 (Mercury 1.13); Thu, 24 Nov 94 21:12:23 -0400 From: "S. Kent Worsnop" To: chemistry@ccl.net Date: Thu, 24 Nov 1994 21:12:18 AST Subject: CCL: MO packages. Priority: normal X-mailer: Pegasus Mail v3.1 (R1) Message-ID: <6D398624F5@chem1.chem.dal.ca> I need to be able to draw accurate MO diagrams/energy level diagrams however lack the software to do this. So I would like to ask if anyone knows of some shareware products that do these diagrams and also where I can find them. Please respond by e-mail. Kent Worsnop worsnop@chem1.chem.dal.ca