From chaplimf@sbu.ac.uk Wed Jan 14 12:33 EST 1998 Received: from CSDAlpha2.sbu.ac.uk for chaplimf@sbu.ac.uk by www.ccl.net (8.8.3/950822.1) id MAA06286; Wed, 14 Jan 1998 12:33:30 -0500 (EST) Received: from CSDAlpha1.sbu.ac.uk (csdalpha1.sbu.ac.uk [136.148.1.1]) by CSDAlpha2.sbu.ac.uk (8.8.8/8.7.3) with SMTP id RAA30128 for ; Wed, 14 Jan 1998 17:37:46 GMT Received: from e229-mac1.sbu.ac.uk by CSDAlpha1.sbu.ac.uk (5.65v4.0/1.1.10.5/06Nov96-0356PM) id AA20676; Wed, 14 Jan 1998 17:33:01 GMT Message-Id: Mime-Version: 1.0 Date: Wed, 14 Jan 1998 18:37:30 +0100 To: Computational Chemistry List From: chaplimf@sbu.ac.uk (Martin Chaplin) Subject: Activation energy of serine proteases Content-Type: text/plain; charset="us-ascii" Does anyone know the whereabouts of enzyme reaction activation energies? I am particularly interested in the serine proteases. Professor Martin Chaplin South Bank University, London, SE1 0AA, UK. (tel. 44 (0) 171 815 7970) chaplimf@unix.sbu.ac.uk From sadowski@zhs8.zh.basf-ag.de Wed Jan 14 05:15:00 1998 Received: from basfzgw for sadowski@zhs8.zh.basf-ag.de by www.ccl.net (8.8.3/950822.1) id EAA04079; Wed, 14 Jan 1998 04:24:36 -0500 (EST) Received: from basfygw.basf-corp.com (actually host basfygw) by basfzgw with SMTP (MMTA) with ESMTP; Wed, 14 Jan 1998 04:23:04 -0500 Received: from zhs8.zh.basf-ag.de by basfygw with SMTP (MMTA); Wed, 14 Jan 1998 04:22:44 -0500 Received: by zhs8.zh.basf-ag.de (950413.SGI.8.6.12/940406.SGI) for chemistry@www.ccl.net id KAA04128; Wed, 14 Jan 1998 10:22:43 +0100 From: Jens Sadowski Message-Id: <9801141022.ZM4126@zhs8.zh.basf-ag.de> Date: Wed, 14 Jan 1998 10:22:43 +0100 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: Darmstadt 1998 MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" The 12th. Molecular Modelling Workshop at Darmstadt and the annual meeting of the MGMS (German Speaking Section) will take place on May 19.-20. at the University of Darmstadt. The full announcement (and registration details) are now available at http://www.pc.chemie.tu-darmstadt.de/mmws The conference language will be German. Thanks, Jens Sadowski -- +---------------------------------------------------------------------+ | Dr. Jens Sadowski | | ZHF/G - A 30 Phone: +49 (0)621-6049338 | | BASF AG Fax: +49 (0)621-6020440 | | D-67056 Ludwigshafen, Germany Email: sadowski@zhs4.zh.basf-ag.de | +---------------------------------------------------------------------+ From botta@unisi.it Wed Jan 14 11:15:01 1998 Received: from sivax.unisi.it for botta@unisi.it by www.ccl.net (8.8.3/950822.1) id LAA05808; Wed, 14 Jan 1998 11:12:21 -0500 (EST) Received: from unisi.it ([193.205.4.77]) by sivax.unisi.it with SMTP; Wed, 14 Jan 1998 17:11:09 +0100 (MET) Sender: fabrizio@www.ccl.net Message-ID: <327B648D.2C580383@unisi.it> Date: Sat, 02 Nov 1996 16:11:09 +0100 From: "Prof. Maurizio Botta" Organization: Universita' degli Studi di Siena X-Mailer: Mozilla 4.03 [en] (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Second European Workshop in Drug Design Content-Type: multipart/mixed; boundary="------------7DFB9785D419E011A0FA2CBE" This is a multi-part message in MIME format. --------------7DFB9785D419E011A0FA2CBE Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit --------------7DFB9785D419E011A0FA2CBE Content-Type: text/plain; charset=us-ascii; name="Untitled" Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename="Untitled" Second European Workshop in Drug Design May 17-24, 1998 - Certosa di Pontignano, Siena (Italy) The University of Siena is pleased to announce the Second European Workshop in Drug Design, to be held in Certosa di Pontignano (Siena), Italy, from May 17-24, 1998 and co-sponsored by Molecular Simulations, Inc., and Silicon Graphics, Inc. This workshop, which follows up the very successful First European Workshop in Drug Design, held in Cortona on May 1995, will feature 20 well known researchers from the pharmaceutical industry, including directors of research, working with a total of 45 workshop participants. Participants will be divided into two teams, each team led by a tutor, and will focus on solving concrete problems in drug design using high level hardware and software tools, including 20 workstations and a server contributed by Silicon Graphics. Talks and case studies will be interdisciplinary, touching upon molecular biology, site directed drug design, combinatorial chemistry, metabolism, and synthetic feasibility. The following scientists have already agreed to give lectures: D. Agrafiotis, R. Bohacek, G. Bolis, G. Cruciani, G. Folkers, P. Goodford, H.-D. Hoeltje, T. Hubbard, H. Kubinyi, A. Lesk, G.R. Marshall, E. Martin, T.I. Oprea, J. Snyder, A. Tafi, J.P. Tollenaere, A. Tramontano, E. Walters. With the purpose to stimulate helpful discussions, attendees will be invited to present in poster format their own research problems. Participation in the Second European Workshop in Drug Design is limited to 45 applicants, selected on the basis of individual experience. To apply, please submit your name, address, affiliation, and primary area of research, along with a curriculum vitae, by fax or mail to: Second European Workshop in Drug Design, Universita' di Siena, Prof. Maurizio Botta Dipartimento Farmaco Chimico Tecnologico, Banchi di Sotto, 55 - 53100 Siena, Italy Fax: +39-577-298183 Fee for participation is U.S. $ 2,300 and includes all meals and hotel accommodation in two-bed rooms for seven nights. Some financial aid will be available for applicants. Deadline for receiving applications is March 31, 1998. For further information, see: http://www.unisi.it/ateneo/convegni/advertise.html SCIENTIFIC-ORGANIZING COMMITTEE Prof. Maurizio Botta, University of Siena Prof. Federico Corelli, University of Siena Prof. Gerd Folkers, ETH, Zuerich Prof. James P. Snyder, Emory University, Atlanta <><><><><><><><><><><><><><><><><><><><><><><> Dr. Maurizio Botta Dip. Farmaco Chimico Tecnologico Universita' di Siena Banchi di Sotto, 55 53100 Siena, Italy e-mail: botta@unisi.it <><><><><><><><><><><><><><><><><><><><><><><> --------------7DFB9785D419E011A0FA2CBE-- From armel@fluo.univ-lemans.fr Wed Jan 14 14:15:01 1998 Received: from aviion.univ-lemans.fr for armel@fluo.univ-lemans.fr by www.ccl.net (8.8.3/950822.1) id NAA06908; Wed, 14 Jan 1998 13:47:11 -0500 (EST) Received: from fluo.univ-lemans.fr by aviion.univ-lemans.fr (SMI-8.6/SMI-SVR4) id TAA05263; Wed, 14 Jan 1998 19:47:41 GMT Received: from r1m103.cybercable.tm.fr by fluo.univ-lemans.fr (AIX 3.2/UCB 5.64/4.03) id AA14362; Wed, 14 Jan 1998 19:22:44 +0100 Message-Id: <3.0.1.32.19980114195010.007a84b0@fluo.univ-lemans.fr> X-Sender: armel@fluo.univ-lemans.fr X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Wed, 14 Jan 1998 19:50:10 +0100 To: chemistry@www.ccl.net From: Armel Le Bail Subject: Re: CCL:X-Ray Structure In-Reply-To: <001c01bd1f9d$6fda0e90$7d05a196@danon.dqf.ufpe.br> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Status: RO Content-Length: 714 At 18:02 12/01/98 -0300, Gustavo de Miranda Seabra wrote: > I would like to know if anyone coud help me. I have an x-ray file >taken for JCPDS and would like to obtain the fractional coordinates of >the atoms. Does anybody know how can I do that? Yes. In fact, you need the Cambridge Structural Database (CSD) or/and the Inorganic Compounds Structural Database (ICSD) or the reference given in the JCPDS card (if any and if it is a structure paper). If you are unlucky, it is possible that your JCPDS card corresponds to a ghost compound (i.e. unindexed, with false composition, possibly a mixture, etc). What is the chemical formula given in the JCPDS card (or what is the card number) ? Armel Le Bail From sampieri@infobiogen.fr Thu Jan 15 06:15:09 1998 Received: from unix12.planete.net for sampieri@infobiogen.fr by www.ccl.net (8.8.3/950822.1) id GAA10849; Thu, 15 Jan 1998 06:10:31 -0500 (EST) Received: from [194.150.2.72] (mar1-05.planete.net [194.150.2.72]) by unix12.planete.net (8.8.7/8.6.12) with ESMTP id MAA11423 for ; Thu, 15 Jan 1998 12:09:12 +0100 (MET) Date: Thu, 15 Jan 1998 12:09:12 +0100 (MET) X-Sender: sampieri@lovelace.infobiogen.fr (Unverified) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Francois Sampieri Subject: modeling of non-homologous protein segs Dear CCLers, We have had some success in modeling short 64-66 proteins for which 3D structure of templates are known. Presently our problem is when modeling these proteins showing few (4-5) extra residues at the N- or C-termini; obviously, these residues are inaccurately predicted by homology modeling programs. Could anyone suggest a more appropriate method and program for modeling these extra segments? I will summarize. Thanks to all! Francois Sampieri =========================== Francois Sampieri UMR 6560 Laboratoire de Biochimie, Faculte de Medecine Nord, Bd Pierre Dramard, 13916 Marseille Cedex 20 FRANCE Tel: (33) 4 91 69 88 53 Fax: (33) 4 91 65 75 95 (33) 4 91 96 20 66 E-mail: sampieri@infobiogen.fr fsampier@planete.net From FRANCOIS.HUTSCHKA@total.com Fri Jan 16 04:15:50 1998 Received: from total.com for FRANCOIS.HUTSCHKA@total.com by www.ccl.net (8.8.3/950822.1) id EAA16286; Fri, 16 Jan 1998 04:03:56 -0500 (EST) From: Received: (from x400@localhost) by total.com (8.6.8/8.6.6) id JAA19866; Fri, 16 Jan 1998 09:54:37 +0100 X400-Received: by /PRMD=TOTAL/ADMD=ATLAS/C=FR; Relayed; 16 Jan 1998 09:37:02 +0200 Date: 16 Jan 1998 09:37:02 +0200 Delivery-Date: 16 Jan 1998 09:54:37 +0100 Message-Type: Multiple Part X400-Originator: FRANCOIS.HUTSCHKA@total.com X400-MTS-Identifier: [/PRMD=TOTAL/ADMD=ATLAS/C=FR;PC-980116073702-2E40] X400-Recipients: non-disclosure Original-Encoded-Information-Types: IA5-Text X400-Content-Type: P2-1988 Message-ID: Importance: normal Subject: SUBJECT: THERMAL AND CATALYTIC CRACKING Autoforwarded: FALSE To: chemistry@www.ccl.net (Non Receipt Notification Requested) CC: AMALIA.PANTAZIDIS@total.com (Non Receipt Notification Requested), FRANCOIS.HUTSCHKA@total.com (Non Receipt Notification Requested) Priority: normal Conversion: Allowed Conversion-With-Loss: Allowed Alternate-Recipient: Allowed Content-Identifier: SUBJECT: THERMAL Dear members, I would be very interested in having some references about any theoretical work (as well as experimental) on thermal or catalytic cracking of hydrocarbones. I am more interested in mechanistic studies of the different mecanisms involved in HC's cracking (initiation reaction, H transfer reaction, radical decomposition, etc). Any comment or suggestion are welcome. Thanks for your help. Results of this request will be sumarised for all the members. Francois Hutschka TOTAL RAFFINAGE DISTRIBUTION Molecular Modeling E-Mail: francois.hutschka@total.com Phone: (33).2.35.55.13.53 Fax: (33).2.35.55.12.99 From root@liposome.genebee.msu.su Sat Jan 17 15:15:39 1998 Received: from liposome.genebee.msu.su for root@liposome.genebee.msu.su by www.ccl.net (8.8.3/950822.1) id OAA23009; Sat, 17 Jan 1998 14:56:41 -0500 (EST) Received: from localhost (root@localhost) by liposome.genebee.msu.su (8.8.5/8.8.5) with SMTP id XAA06330 for ; Sat, 17 Jan 1998 23:02:51 +0300 Date: Sat, 17 Jan 1998 23:02:51 +0300 (MSK) From: root To: chemistry@www.ccl.net Subject: a CCL mirror darkly Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII A daily raw mirror of CCL archive has just been installed at http://liposome.genebee.msu.su/usr/home/ccl/ (Jan, hope this is ok with you). A WebGlimpse (limited regexp-capable) based search of the latter can be found at: http://liposome.genebee.msu.su/ccl-mirror/wgindex.html Please do not abuse the facilities, as this Linux box is also used for production work. Please report any difficulties you may encounter to yours truly. Regards, Eugene Leitl P.S. Many thanks to the MD rookie feedback -- apparently no summary is necessary as none of the replies were private. From lot@physto.se Sun Jan 18 05:15:50 1998 Received: from sysman.physto.se for lot@physto.se by www.ccl.net (8.8.3/950822.1) id EAA26949; Sun, 18 Jan 1998 04:30:36 -0500 (EST) Received: from vanqc38.physto.se (vanqc38.physto.se [130.237.205.100]) by sysman.physto.se (8.8.5/8.8.5) with SMTP id KAA21005; Sun, 18 Jan 1998 10:30:26 +0100 (MET) Received: from localhost by vanqc38.physto.se (5.65v3.2/1.1.10.5/03Jan97-0300PM) id AA01875; Sun, 18 Jan 1998 10:32:51 +0100 Date: Sun, 18 Jan 1998 10:32:50 +0100 (MET) From: Luciano Oreste Triguero To: Non Receipt Notification Requested Cc: Non Receipt Notification Requested , Non Receipt Notification Requested Subject: Re: CCL:SUBJECT: THERMAL AND CATALYTIC CRACKING In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello Francois: I recommend you to look at: 1.- Introduction to Surface Chemistry and Catalysis. Gabor A. Somorjai. 2.- Chemical Reviews June 1996 Vol 96 Number 4 3.- Some papers by Emily A. Carter Greetings, Luciano ------------------------------------------------------------ Luciano Triguero Phone: -46-8-164617 Department of Physics E-mail: lot@physto.se University of Stockholm BOX 6730 S-113 85 STOCKHOLM SWEDEN ------------------------------------------------------------ From alex.klinsky@scientist.com Sun Jan 18 10:15:50 1998 Received: from unet.univie.ac.at for alex.klinsky@scientist.com by www.ccl.net (8.8.3/950822.1) id JAA27529; Sun, 18 Jan 1998 09:25:26 -0500 (EST) Received: from cardenolid (uvo-11.univie.ac.at [131.130.230.111]) by unet.univie.ac.at (8.7.1/8.7.1) with SMTP id PAA185648 for ; Sun, 18 Jan 1998 15:25:12 +0100 From: "Alexander Klinsky" To: Subject: New Quantum chemistry software for Windows NT WWW-site Date: Sun, 18 Jan 1998 15:23:36 +0100 Message-ID: <01bd241c$a9b4bb00$0100007f@cardenolid> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.71.1712.3 X-MimeOLE: Produced By Microsoft MimeOLE V4.71.1712.3 Dear colleagues ! I am preparing a WWW-site for Quantum chemistry on Microsoft Windows NT Intel/Alpha ) and currently collecting information on available Software for NT. I have planned to publish information on commercial, freeware, academic, GPL etc. software for the following areas: 1. ab-initio, semi-empirical 2. Molecular mechanics 3. Molecular dynamics 4. Monte carlo 5. Scientific visualisation 6. Tools: File Converters, Viewers, Batch-Processing etc. 7. Statistical software 8. COMFA 9. Scientific database retrival 10. QSAR (2D,3D) 11. Parallelisation ( PVM, MPI, Wolfpack etc. ) 12. Programming Languages ( C/C++, Fortran etc. ) 13. Programming Libraries ( Blas, Eispack, ActiveX etc. ) 14. Porting software from Unix to NT 14. Optimisation methods 15. Text-Processing ( Office, LateX, Literature citations, Reference databases) 16. Structure Drawing ( Isis Draw etc. ) 17. Tips for optimisied usage of these packages 18. Mailing Lists and other information It will be published under the following url: http://unet.univie.ac.at/~a9004590/qcnt.html The information will include : a.) short description b.) Copyright and Licensing information c.) short review by testers and comments d.) Links for more information and/or download e.) maybe screenshots If anybody wants to contribute information for this project should email me at: alex.klinsky@scientist.com Thanks to all of you for your upcoming help and information Alexander Klinsky Inst. of pharm. chemistry Dep. of odour research University of Vienna