From chemistry-request@server.ccl.net Wed Aug 2 19:19:07 2000 Received: from mailhost.msi.com (fire.msi.com [146.202.0.242]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA03561 for ; Wed, 2 Aug 2000 19:19:07 -0400 Received: (from daemon@localhost) by mailhost.msi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) id QAA26575 for ; Wed, 2 Aug 2000 16:15:11 -0700 (PDT) Received: from jnauss-pc.msi.com(146.202.26.50) by mailhost.msi.com via smap (V2.0) id xmac26535; Wed, 2 Aug 00 16:14:57 -0700 Message-Id: <4.3.2.7.0.20000802153211.00b15420@146.202.6.217> X-Sender: jnauss@146.202.6.217 X-Mailer: QUALCOMM Windows Eudora Version 4.3.2 Date: Wed, 02 Aug 2000 15:33:16 -0400 To: chemistry@ccl.net From: Jeff Nauss Subject: MSI InsightII Training Workshops in India Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Molecular Simulations Inc. will be holding a pair of workshops in India. The title for both workshops will be "Introduction to Life Science Modeling in InsightII." This course provides an overview of molecular modeling techniques for life sciences applications in the InsightII graphical user environment. Prior modeling experience is not assumed making this course a great place to start molecular modeling. On Sept 11-12, the workshop will be held in Hyderabad. On Sept 14-15, the same workshop will be repeated in New Delhi. Further information about this and other MSI training workshops, as well as on-line course registration, can be found at MSI's website (http://www.msi.com/about/events/training). Information concerning fees and hotels should be directed to our MSI office in Bangalore: Anand Gupta MSI India Liaison Office #22, 3rd Floor, Monarch Chambers 122 Infantry Road Bangalore 560 001 India Work: 91-80-286 0337 Fax: 91-80-286 0339 Thank you... -- Jeffrey L. Nauss, PhD Phone: (858) 799-5555 Customer Training Programs Fax: (858) 458-0136 Molecular Simulations Inc. E-mail: jnauss@msi.com 9685 Scranton Road http://www.msi.com/about/events/training San Diego, CA 92121-3752 From chemistry-request@server.ccl.net Wed Aug 2 13:29:41 2000 Received: from facepe.dqf.ufpe.br (root@facepe.dqf.ufpe.br [150.161.5.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA02110 for ; Wed, 2 Aug 2000 13:29:11 -0400 Received: from alfredos (h50.dialup.ufpe.br [150.161.199.50]) by facepe.dqf.ufpe.br (8.9.3/8.8.7) with SMTP id OAA10660; Wed, 2 Aug 2000 14:31:33 -0300 Message-Id: <200008021731.OAA10660@facepe.dqf.ufpe.br> From: "Alfredo Mayall Simas" To: CHEMISTRY@ccl.net Date: Wed, 2 Aug 2000 14:23:10 -0300 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Re: CCL:Lanthanoids & Actinoids CC: sureshch Priority: normal In-reply-to: <4.3.0.20000802182753.00a83e20@133.6.48.1> X-mailer: Pegasus Mail for Win32 (v3.01b) Dear Suresh, Please, consider our Sparkle Model which has been published in Chemical Physics Letters 227:(3) 349-353 (1994). The sparkle model allows the easy and effective calculation of lanthanide complexes using AM1. For more details, please visit: http://sites.netscape.net/sparklemetals Thank you, Alfredo Simas Date sent: Wed, 02 Aug 2000 18:37:44 +0900 To: chemistry@ccl.net From: sureshch Subject: CCL:Lanthanoids & Actinoids > Dear CCL-ers: > What is the best method currently available for the compounds of > Lanthanoids & Actinoids? Is it B3LYP/SDD ? Any useful references? > Thanks in advance. > Suresh CH > Nagoya University > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > From chemistry-request@server.ccl.net Thu Aug 3 14:00:40 2000 Received: from dalton.quimica.unlp.edu.ar (dalton.quimica.unlp.edu.ar [163.10.18.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA09024 for ; Thu, 3 Aug 2000 14:00:38 -0400 Received: from bilbo (jubert4.quimica.unlp.edu.ar [163.10.18.18]) by dalton.quimica.unlp.edu.ar (8.10.2/8.10.2) with SMTP id e73J41l30230 for ; Thu, 3 Aug 2000 15:04:01 -0400 Message-Id: <3.0.6.32.20000804030024.007bdba0@dalton.quimica.unlp.edu.ar> X-Sender: pis_diez@dalton.quimica.unlp.edu.ar X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Fri, 04 Aug 2000 03:00:24 -0300 To: chemistry@ccl.net From: Reinaldo Pis Diez Subject: CASSCF calculations on Ni Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear ccl'ers, Is anyone aware of works on the nickel dimer using cas? I know a lot of dft-based works on the above system but I didn't heard about a cas calculation. I understand that it's a formidable task involving 20 electrons and about 15-20 orbitals. Thanks in advance. Regards, Reinaldo From chemistry-request@server.ccl.net Thu Aug 3 03:21:21 2000 Received: from host23.lctn.u-nancy.fr (host23.lctn.u-nancy.fr [192.54.210.30]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA05814 for ; Thu, 3 Aug 2000 03:21:20 -0400 From: assfeld@host23.lctn.u-nancy.fr Received: (from assfeld@localhost) by host23.lctn.u-nancy.fr (AIX4.3/8.9.3/8.9.3) id JAA24232 for chemistry@ccl.net; Thu, 3 Aug 2000 09:10:13 +0200 Date: Thu, 3 Aug 2000 09:10:13 +0200 Message-Id: <200008030710.JAA24232@host23.lctn.u-nancy.fr> To: chemistry@ccl.net Subject: Crystallography Database Summary Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-MD5: U+lDLtw1buDC2tJXhmCkqw== Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id DAA05815 Howdy, few days ago I asked about crystallophy Database. Thanks to: Matheus Froeyen Eldbj°rg Sofie Heimstad David S Coombes Nicolas Saettel for their useful links. Cambridge Structure Database http://www.ccdc.cam.ac.uk/ CMBI (Wonderfull!!) http://www.cmbi.kun.nl/ Protein structures: http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?CMD=&DB=Structure ICSD: http://barns.ill.fr/dif/icsd/ Yours. ...Xav Ast. Pr. Xavier Assfeld Xavier.Assfeld@lctn.u-nancy.fr Laboratoire de Chimie theorique (T) 33 3 83 91 21 49 Universite Henri Poincare (F) 33 3 83 91 25 30 F-54506 Nancy BP 239 http://www.lctn.u-nancy.fr From chemistry-request@server.ccl.net Thu Aug 3 05:30:10 2000 Received: from sun1.phy.cuhk.edu.hk (sun1.phy.cuhk.edu.hk [137.189.40.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA06449 for ; Thu, 3 Aug 2000 05:30:09 -0400 Received: (from kyiwong@localhost) by sun1.phy.cuhk.edu.hk (8.9.3+Sun/8.9.1) id RAA15071; Thu, 3 Aug 2000 17:29:58 +0800 (HKT) Date: Thu, 3 Aug 2000 17:29:58 +0800 (HKT) From: "Wong Kin Yiu (cflo)" Subject: Molecular Orbitals: is it possible to visualise contour plots by an ARBITRARY plane?? To: chemistry@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers: Recently, I have downloaded two free molecular modeling softwares. One is gOpenMol [1], another is MOLDEN [2]. Though both could visualise molecular orbitals with contour plots by a cutplane, it seems I could not rotate the plane arbitrarily with respect to the molecule. The plane is just x-y plane, y-z plane or x-z plane of the system. I could not change its orientation, such as the plane formed by any three atoms. Does anybody have used either of these softwares to visualise contour plots by an arbitrary plane? If so, would you mind teaching me how to do so? Thank you. Besides, are there other visualising softwares (either free or comercial) could rotate the cutplane arbitrarily, such as GaussView [3] or Chem3D [4]? Thanks in advance for any information about it. Anyway, I have tried another approach to rotate the plane. Since I generated molecular orbitals by Gaussian [5] with keyword CUBE, so I have tried whether I could transform the CUBE data to a new coordinate system such that the orientations of cutplane is the one I wanted. However, after reading the user's reference, I still do not understand the 'structure' of CUBE data files. What I could do so far is only transform the positions of atoms, the orbital values could not be transformed successfully. Does anyone could help me to transform the CUBE data to a new coordinate system? Again, thanks in advance. Finally, I will summarise any useful information to share with other colleagues. References: [1] http://www.csc.fi/~laaksone/gopenmol/gopenmol.html [2] http://www.caos.kun.nl/~schaft/molden/molden.html [3] http://www.gaussian.com/gvbroc.htm [4] http://products.camsoft.com/chem3d/ [5] http://www.gaussian.com Best regards, Kiniu From chemistry-request@server.ccl.net Thu Aug 3 09:38:57 2000 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA08146 for ; Thu, 3 Aug 2000 09:38:57 -0400 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id JAA19670; Thu, 3 Aug 2000 09:45:36 -0400 (EDT) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Thu, 03 Aug 2000 09:37:42 -0400 (Eastern Daylight Time) Received: from lvlxch01.unitedcatalysts.com ([10.1.0.88]) by lvlmail.unitedcatalysts.com (PMDF V5.2-32 #33820) with ESMTP id <0FYP00G9AY2VRO@lvlmail.unitedcatalysts.com> for chemistry@ccl.net; Thu, 3 Aug 2000 09:42:31 -0400 (EDT) Received: by lvlxch01.unitedcatalysts.com with Internet Mail Service (5.5.2650.21) id <3YY6MCDP>; Thu, 03 Aug 2000 09:37:04 -0400 Content-return: allowed Date: Thu, 03 Aug 2000 09:37:02 -0400 From: "Shobe, Dave" Subject: RE: TM force fields - questions To: "'CCL'" Message-id: <157A51F55AAAD3119CD70008C7B1629D638462@lvlxch01.unitedcatalysts.com> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset="koi8-r" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id JAA08147 I'm not an expert in molecular mechanics, but I've been following this discussion and here's my $.02: The fact that M-L1 bond lengths vary according to the identity and placement of the other ligands does not mean that molecular mechanics (MM) is impossible for transiton metal complexes, only that a decent parameterization would be much more complicated than for p-block elements. It may mean that MM software that was designed for organic molecules will be unable to accurately predict metal complex geometries without major revisions--that it's not just a matter of defining parameters for new atom types, since the factors influencing the geometry are quite different. On the other hand, even from a "pure science" point of view, I think that a decent MM algorithm/parameterization for transition metal complexes would be a worthwhile and interesting goal. --David Shobe SØd-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe@sud-chemieinc.com Any opinions herein are not necessarily representative of SØd-Chemie. -----Original Message----- From: Isaac B. Bersuker [mailto:bersuker@ne059.cm.utexas.edu] Sent: Wednesday, August 02, 2000 3:34 PM To: Robert K Szilagyi Cc: chemistry@ccl.net Subject: CCL:TM force fields - questions Dear Dr Szilagyi: Thank you for your message. Your statements seem to be correct except in one point: you miss the NONTRANSFERABILITY (NT) of the force field parameters (FFP) >from one compound to another which deprives the whole approach of its heuristic value. The NT emerges from the fact that in TMS the parameters for the M-L1 bond depend very strongly on the presence of other M-L2, M-L3,..., bonds. For instance, the Cu-O bond length varies between 1.8 A and 3.0 A dependent on other bonds and the next coordination sphere in the TMS (see my 1996 book). What bond length Cu-O would you take as a FFP? [rest of msg. deleted] From chemistry-request@server.ccl.net Thu Aug 3 11:16:11 2000 Received: from iris.iupui.edu (iris.iupui.edu [134.68.220.32]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA08505 for ; Thu, 3 Aug 2000 11:16:11 -0400 Received: from macgw.chem.iupui.edu (macgw.chem.iupui.edu [134.68.137.71]) by iris.iupui.edu (8.9.3/8.9.3/1.2IUPUIPO) with SMTP id KAA10158; Thu, 3 Aug 2000 10:15:54 -0500 (EST) Message-ID: Date: 3 Aug 2000 10:31:32 -0500 From: "Boyd" Subject: re: reviews on de novo design To: "Chen, I-Jen" , "OSC CCL" X-Mailer: Mail*Link SMTP for Quarterdeck Mail; Version 4.1.0 Hi I-Jen, An excellent place to start would be these 2 chapters: M. A. Murcko, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1997, Vol. 11, pp. 1-66. Recent Advances in Ligand Design Methods. D. E. Clark, C. W. Murray, and J. Li, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1997, Vol. 11, pp. 67-125. Current Issues in De Novo Molecular Design. Thanks, Don Donald B. Boyd, Ph.D. Editor, Reviews in Computational Chemistry http://chem.iupui.edu/rcc/rcc.html Editor, Journal of Molecular Graphics and Modelling (publication of the ACS COMP division and MGMS) http://chem.iupui.edu/~boyd/jmgm.html Department of Chemistry Indiana University-Purdue University at Indianapolis 402 North Blackford Street Indianapolis, Indiana 46202-3274, U.S.A. Telephone 317-274-6891, FAX 317-274-4701 E-mail boyd@chem.iupui.edu From chemistry-request@server.ccl.net Thu Aug 3 14:02:38 2000 Received: from chala.q1.fcen.uba.ar (chala.q1.fcen.uba.ar [157.92.31.25]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA09056 for ; Thu, 3 Aug 2000 14:02:09 -0400 Received: from localhost (damian@localhost) by chala.q1.fcen.uba.ar (8.9.3/8.9.3) with ESMTP id RAA08006; Thu, 3 Aug 2000 17:21:46 +0200 Date: Thu, 3 Aug 2000 17:21:46 +0200 (MEST) From: =?X-UNKNOWN?Q?Dami=E1n_Scherlis?= To: help@gaussian.com cc: chemistry@ccl.net Subject: gaussian 98 convergence Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello. I have got problems to converge ROHF calculations of some iron complexes with g98. (the energy oscillates in 10E-2 a.u.). Is there any way of accelerating or forcing convergence in ROHF, appart from the VShift option ? The QC procedure is not available for ROHF. Thanks. Damian Scherlis Department of Physical Chemistry Faculty of Sciences Univeristy of Buenos Aires From chemistry-request@server.ccl.net Thu Aug 3 14:33:10 2000 Received: from toronto.acdlabs.com (toronto.acdlabs.com [207.176.233.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA09232 for ; Thu, 3 Aug 2000 14:33:09 -0400 Received: from gavin (gavin.acdlabs.com [207.176.233.80]) by toronto.acdlabs.com (8.9.0/8.9.0) with SMTP id OAA11061; Thu, 3 Aug 2000 14:32:51 -0400 (EDT) From: "Gavin Shear" To: "Irilenia Nobeli" , "Computational Chemistry List" Subject: RE: Software for databases of chemical information? Date: Thu, 3 Aug 2000 14:34:41 -0400 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 In-Reply-To: Dear Irilenia, ACD/Chemfolder will suit your purpose. Please see www.acdlabs.com/downloads for a free trial version. Although the database is not currently Oracle based, academic prices are very reasonable, and multiple user database searching etc. is supported. Hope this helps, Gavin Shear -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request@ccl.net]On Behalf Of Irilenia Nobeli Sent: Wednesday, August 02, 2000 8:59 AM To: Computational Chemistry List Subject: CCL:Software for databases of chemical information? Dear CCLers, We are planning to build a database of molecules. The database will contain both chemical structures and text. The database itself will probably be based on Oracle. We are looking for software that will allow us to access, search and retrieve data, eventually through a web interface. I have found a lot of commercial software that seems capable of performing this task (MDL, Daylight, Tripos and Synopsys all have such tools available I believe), but I would like to hear from people who have actually used such software and had hands-on experience. I would be particularly interested in software used by academic institutions (as it is likely that this will be more affordable...or even free!). If anyone knows of any non-commercial software, even if they have not used it, I'd be very interested to hear from them. Many thanks in advance. Irilenia ------------------------------------------------ Irene (Irilenia) Nobeli Biomolecular Structure and Modelling Unit Department of Biochemistry and Molecular Biology University College London Darwin Building Gower Street London WC1E 6BT nobeli@biochem.ucl.ac.uk tel. 020 7679 2171 fax. 020 7679 7193 >>> The greatest proof of the existence of intelligent life outside Earth is that they haven't contacted us yet. <<<< -= This is automatically added to each message by mailing script =- CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Thu Aug 3 17:02:28 2000 Received: from mailbox.syr.edu (root@mailbox.syr.edu [128.230.18.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA10199 for ; Thu, 3 Aug 2000 17:02:28 -0400 Received: from syr.edu (curie.syr.edu [128.230.187.116]) by mailbox.syr.edu (8.9.2/8.9.2) with ESMTP id RAA21788 for ; Thu, 3 Aug 2000 17:02:28 -0400 (EDT) Sender: desingh@mailbox.syr.edu Message-ID: <3989DF15.6547B46C@syr.edu> Date: Thu, 03 Aug 2000 17:07:34 -0400 From: Deepak Singh Organization: Birge Group, Dept. Of Chemistry, Syracuse Univ. X-Mailer: Mozilla 4.61C-SGI [en] (X11; I; IRIX64 6.5 IP30) X-Accept-Language: en MIME-Version: 1.0 To: Computational Chemistry List Subject: External Electric Field Content-Type: text/plain; charset=iso-8859-15 Content-Transfer-Encoding: 7bit Hi folks I am trying to study the effects of an external electric field on a molecule (1-2 V). I am not quite sure how to go about doing this using GAUSSIAN98 or GAMESS. Has anyone had experience with this king of calculation? I suspect one has to use the field keyword for this (in G98), but I would like to be sure? Thanks Deepak -- ********************************************************************** Deepak Singh Tel : (315)443 1739 (w) Graduate Student (315)472 9659 (h) Dept. of Chemistry Fax : (315)443 4070 Syracuse University email : desingh@syr.edu 1-014 CST, Syracuse URL : http://web.syr.edu/~desingh NY 13244 "Violence is the last refuge of the incompetent." --- Salvor Hardin ********************************************************************** From chemistry-request@server.ccl.net Thu Aug 3 18:55:47 2000 Received: from matavnet.hu (mail.matavnet.hu [195.228.240.10]) by server.ccl.net (8.8.7/8.8.7) with SMTP id SAA10621 for ; Thu, 3 Aug 2000 18:55:41 -0400 Received: (qmail 873 invoked from network); 4 Aug 2000 00:55:39 +0200 Received: from line-221-225.dial.matav.net (HELO chemaxon.com) (145.236.221.225) by mail.matavnet.hu with SMTP; 4 Aug 2000 00:55:39 +0200 Message-ID: <3989F8DF.7B7D321B@chemaxon.com> Date: Fri, 04 Aug 2000 00:57:35 +0200 From: Ferenc Csizmadia Organization: ChemAxon X-Mailer: Mozilla 4.72 [en] (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: Irilenia Nobeli , Computational Chemistry List Subject: Re: CCL:Software for databases of chemical information? References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi Irilenia, JChem suits your requirements: - allows you to access, search and retrieve data, - structures may be stored in Oracle (or other SQL-based relational database system) - supports web access - used by academic institutions - affordable Since the software is in Java, you may use it under any OS-s (Linux, Win32, Sun, SGI, ....) Please check out http://www.jchem.com, where you can see the software working (you can also download it for evaluation). Regards, Ferenc -- Dr. Ferenc Csizmadia ChemAxon Ltd. http://www.chemaxon.com T:+3620 9570988 mailto:fcsiz@chemaxon.com Irilenia Nobeli wrote: > Dear CCLers, > > We are planning to build a database of molecules. The database will > contain both chemical structures and text. The database itself will > probably be based on Oracle. We are looking for software that will allow > us to access, search and retrieve data, eventually through a web > interface. I have found a lot of commercial software that seems capable of > performing this task (MDL, Daylight, Tripos and Synopsys all have such > tools available I believe), but I would like to hear from people who have > actually used such software and had hands-on experience. I would be > particularly interested in software used by academic institutions (as it > is likely that this will be more affordable...or even free!). If anyone > knows of any non-commercial software, even if they have not used it, I'd > be very interested to hear from them. > > Many thanks in advance. > > Irilenia > > ------------------------------------------------ > Irene (Irilenia) Nobeli > Biomolecular Structure and Modelling Unit > Department of Biochemistry and Molecular Biology > University College London > Darwin Building > Gower Street > London > WC1E 6BT > > nobeli@biochem.ucl.ac.uk > tel. 020 7679 2171 > fax. 020 7679 7193 > > >>> The greatest proof of the existence of > intelligent life outside Earth is that > they haven't contacted us yet. <<<< > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Thu Aug 3 19:08:56 2000 Received: from europe.std.com (europe.std.com [199.172.62.20]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA10669 for ; Thu, 3 Aug 2000 19:08:56 -0400 Received: from world.std.com (root@world-f.std.com [199.172.62.5]) by europe.std.com (8.9.3/8.9.3) with ESMTP id TAA28645 for ; Thu, 3 Aug 2000 19:08:52 -0400 (EDT) Received: (from jle@localhost) by world.std.com (8.9.3/8.9.3) id TAA14972 for chemistry@ccl.net; Thu, 3 Aug 2000 19:06:44 -0400 (EDT) Date: Thu, 3 Aug 2000 19:06:44 -0400 (EDT) From: Joe M Leonard Message-Id: <200008032306.TAA14972@world.std.com> To: chemistry@ccl.net Subject: Seeking information in two areas... Folks, When I was at ACS SF in 1997, several of us discussed whether there were any published methods to score pharmacophores without having to do the search(es) and compare the results. The lunch- consensus was that nobody had done this, and that it was an interesting area... Therefore, were we wrong in 1997, or has there been work done since then that I should be aware of? Also, I am interested in investigating conformational diversity, and seek similar information. I've got some ideas, but hate to reinvent wheels... Are there particular papers I should run down, or people I should talk to? Pointers, citations, whatever appreciated! If the responses are good, I'll summarize... Joe P.S. If people want to talk about this, I'll be at EuroQSAR (and at ACS for a short while). From chemistry-request@server.ccl.net Thu Aug 3 19:17:06 2000 Received: from lrz.uni-muenchen.de (lsanca1-ar99-078-106.biz.dsl.gtei.net [4.3.78.106]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA10744 for ; Thu, 3 Aug 2000 19:17:06 -0400 Received: (from eugene.leitl@localhost) by lrz.uni-muenchen.de (8.8.8/8.8.8) id PAA10654; Thu, 3 Aug 2000 15:15:36 -0700 From: Eugene Leitl MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Message-ID: <14729.61192.49435.931934@lrz.uni-muenchen.de> Date: Thu, 3 Aug 2000 15:15:36 -0700 (PDT) To: , Subject: Chemistry Pre-prints X-Mailer: VM 6.71 under 21.1 (patch 4) "Arches" XEmacs Lucid From: "Rzepa, Henry" Sender: owner-chemweb@ic.ac.uk To: chemweb@ic.ac.uk Subject: Chemistry Pre-prints Date: Thu, 3 Aug 2000 13:24:43 +0100 I note with interest that the latest attempt to introduce a chemistry pre-print service ( http://www.chemweb.com/preprint?url=/CPS, this chemweb by the way having no association with this list of the same name) now has a collection of 6 pre-prints. A great deal has been written about the nature of preprints in many fora, and there would be no point in starting a major thread on this topic at this forum. But one or two comments might attract discussion! a) Have the major learned society and commercial publishers yet indicated whether they will accept articles that have been preprinted? The RSC and ACS policies are currently unclear, to say the least. The policy of Elsevier, indirectly via Chemweb.com, which it owns and which offers this preprint service, might be a particularly interesting one to find out! b) One of the preprints above reverses the issue in point a), ie its an article that has been rejected by two referees of a conventional journal, and is offered at this preprint service for us to make our own minds up! I suppose then its a postprint, or perhaps an altprint! An interesting issue, if preprint services start to offer a major component of previously rejected articles. c) I note that the the preprints above are technically quite unadventurous, ie they offer no "added value" other than electronic paper delivery and search. I would have thought that preprints especially should be augmented with additional "live" data for people to ascertain whether the conclusions drawn from it are correct. So, should preprints offer more than a "paper equivalent"? What do people think? d) Our chemistry library here recently debated whether to abandon paper entirely, and go over to e-journals. In an indication of how rapidly things are changing, last year we debated whether to augment our entirely paper based collection from a major learned society publisher with a few e-versions at extra cost. This year, we were accepting that we would have access to the entire collection electronically, and now found ourselves debating how many printed versions we should order at extra cost! Such complete dependence on e-journals is remarkable, but whether in the long term its healthy is another matter. What of countries where the infrastructures are not up to delivering e-journals? -- Henry Rzepa. +44 (0)20 7594 5774 (Office) +44 (0)20 7594 5804 (Fax) Dept. Chemistry, Imperial College, London, SW7 2AY, UK. http://www.ch.ic.ac.uk/rzepa/ chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)