From mw@crystal.uwa.edu.au Fri May 26 00:12:55 1995 Received: from uniwa.uwa.edu.au for mw@crystal.uwa.edu.au by www.ccl.net (8.6.10/930601.1506) id XAA21059; Thu, 25 May 1995 23:59:39 -0400 Received: from graf.crystal.uwa.edu.au (graf.crystal.uwa.edu.au [130.95.232.1]) by uniwa.uwa.edu.au (8.6.10/8.6.9) with SMTP id LAA09149 for ; Fri, 26 May 1995 11:59:09 +0800 Received: from pack.crystal.uwa.edu.au by graf.crystal.uwa.edu.au with SMTP (5.61+IDA+MU) id AA15340; Fri, 26 May 1995 12:38:21 +0800 From: mw@crystal.uwa.edu.au (Magda Wajrak) Message-Id: <9505260353.AA12178@pack.crystal.uwa.edu.au> Subject: Article by Trickey? To: CHEMISTRY@ccl.net Date: Fri, 26 May 95 11:53:45 "WST Mailer: Elm [revision: 70.85] Dear Netters, Does anyone know of an article written by S. Trickey on the Density Functional Theory. I think it was in some DFT book. Thank you for your help. Magda Wajrak email: mw@crystal.uwa.edu.au From awhit@dir.mcc.ac.uk Fri May 26 04:27:58 1995 Received: from ib.rl.ac.uk for awhit@dir.mcc.ac.uk by www.ccl.net (8.6.10/930601.1506) id EAA23201; Fri, 26 May 1995 04:21:53 -0400 From: Received: from letterbox.rl.ac.uk by ib.rl.ac.uk (IBM VM SMTP V2R2) with TCP; Fri, 26 May 95 09:21:23 BST Via: uk.ac.mcc.dir; Fri, 26 May 1995 09:19:35 +0100 Date: Fri, 26 May 95 09:20:55 BST Message-Id: <10404.9505260820@dir.mcc.ac.uk> To: chemistry Subject: Date of : 2nd Int. Conf. for Chemical Information Users. Thanks to all those people who spotted the deliberate error in the year before we did. Thanks especially to those who sent hilariously funny and incisive remarks to this effect also!! The correct date is 1995, as below: UNIVERSITY OF MANCHESTER UMIST MANCHESTER COMPUTING CENTRE *********************************************** * * * * * 2nd INTERNATIONAL CONFERENCE * * * * for * * * * CHEMICAL INFORMATION USERS * * * * * *********************************************** Tuesday 14th and Wednesday 15th November 1995 MANCHESTER, UK The purpose of the Conference is to address the needs of users of chemical information from both the academic and industrial sectors. It will provide an opportunity for users to meet with other users, and with researchers and information providers in order to exchange views and to discuss problems, with the aim of influencing future provision of chemical information. The Conference comprises of five sessions. PROGRAMME OUTLINE Session 1 Use and Manipulation of Molecular Structure Crystallographic databases for small molecules and proteins Databases for structure elucidation Session 2 New Directions for Chemical Information Electronic libraries and journals - practical experiences Current research Review of new search tools Session 3 Information and Safe Chemical Practice Provision of safety and environmental information Session 4 Developments in Chemical Patent Information Update from the European Patent Office Review of patent information provision Session 5 Forum Interactive discussion led by a panel of speakers KEY SPEAKERS Speakers who have already agreed to contribute are: Dr F H Allen (Cambridge Crystallographic Data Centre) Dr J Barnard (Barnard Chemical Information Ltd) Dr R Beckman (University of Indiana) Dr A Bleasby (Daresbury Laboratory) Dr J Brennan (European Patent Office) Dr V Gillet (University of Sheffield) Dr S North (Glaxo-Wellcome Ltd) Professor C Oppenheim (University of Strathclyde) Mrs S Pantry OBE (Sheila Pantry Associates) Mr J F Rowland (Loughborough University of Technology) Professor P Willett (University of Sheffield) Dr E Zass (ETH, Zurich) JOINT ORGANISERS Dr J M Bruce (Chemistry Department, University of Manchester) Dr V Gillet(Department of Information Studies, University of Sheffield) Dr D M Leitch (John Rylands University Library of Manchester) Ms H Schofield (Joule Library, UMIST) Mr R J Stephenson (Manchester Computing Centre) Dr A Whiting (Chemistry Department, UMIST) Professor P Willett (Department of Information Studies, University of Sheffield) Further details and application forms from: Ms H Schofield, Chemistry Department Library, UMIST, PO Box 88, Manchester M60 1QD, UK Tel: +44(0) 161 200 4420, Fax: +44(0)161 200 4941 Email: helen.schofield@umist.ac.uk If you are interested in receiving further details, please fill-in and send the following: Surname . . . . . . . . . . . . . . . . . . . . . . . . . . First Name . . . . . . . . . . . . . . . . . . . . . . . . Company or Institution . . . . . . . . . . . . . . . . . . Address . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Post (Zip) Code . . . . . . . Telephone . . . . . . . . . . Telefax . . . . . . . . . . . Email . . . . . . . . . . . . . . . . . . . . . . . . . . . END OF MESSAGE From ch172954@student.uq.edu.au Fri May 26 07:58:03 1995 Received: from student.uq.edu.au for ch172954@student.uq.edu.au by www.ccl.net (8.6.10/930601.1506) id HAA24615; Fri, 26 May 1995 07:44:19 -0400 Received: from student.uq.edu.au (ch172954@localhost [127.0.0.1]) by student.uq.edu.au (8.6.12/8.6.10) with SMTP id VAA17636 for ; Fri, 26 May 1995 21:42:59 +1000 Date: Fri, 26 May 1995 21:42:53 +1000 (GMT+1000) From: ch172954 To: chemistry@ccl.net Subject: SCRF calculations In-Reply-To: <3666.ivarm@boc.ic.ee_POPMail/PC_3.2.2> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, I'm wondering if anyone who has got experience with SCRF calculations can explain the following terms to me please or lead me to a suitable reference. Total energy of solute = Total energy (include solvent energy) = Total energy (without reaction field) = Many thanks in advance, Namazian From jacque@isadora.albany.edu Fri May 26 09:28:08 1995 Received: from UACSC2.ALBANY.EDU for jacque@isadora.albany.edu by www.ccl.net (8.6.10/930601.1506) id JAA26098; Fri, 26 May 1995 09:15:20 -0400 Received: from isadora.albany.edu by UACSC2.ALBANY.EDU (IBM VM SMTP V2R2) with TCP; Fri, 26 May 95 09:13:59 EDT Received: by isadora.albany.edu (931110.SGI/930416.SGI) for @uacsc2.albany.edu:chemistry@ccl.net id AA22832; Fri, 26 May 95 09:15:12 -0400 From: jacque@isadora.albany.edu (Jacque Fetrow) Message-Id: <9505261315.AA22832@isadora.albany.edu> Subject: ISMB-95 List of Papers and Registration Form To: chemistry@ccl.net Date: Fri, 26 May 95 9:15:11 EDT X-Mailer: ELM [version 2.3 PL11] MEETING ANNOUNCEMENT Intelligent Systems for Molecular Biology, 1995 ROBINSON COLLEGE, CAMBRIDGE ENGLAND Below is a list of papers accepted for presentation at ISMB-95 including their status as ORAL or POSTER presentations. Following that is a copy of the ISMB-95 Registration form in case it is more convenient for you to receive it by e-mail than collect it from our WWW server. For reference our WWW site is: ftp://ftp.icnet.uk/icrf-public/ismb/ismb.html Please register early, as accomodations are limited. ---------------------- LIST OF PAPERS ------------------------------- FOR ORAL PRESENTATION Automata-Theoretic Models of Mutation and Alignment Searls and Murphy Automatic RNA Secondary Structure Determination with Stochastic Context-Free Grammars Grate Characterizing Oriented Protein Structural Sites Bagley, Wei, Cheng Using Biochemical Properties and Altman Cooperative Computer System for Genome Sequence Medigue, Vermat, Analysis Bisson, Viari and Danchin A Distance-Based Block Searching Algorithm Sagot, Viari and Soldano Evaluating Regularizers for Estimating Distributions of Amino Acids Karplus Fast Protein Structure Database Searches at 90% Reliability Holm and Sander Graph-Theoretic Approach to RNA Modeling Using Comparative Data Cary and Stormo Identification of Human Gene Structure Using Solovyev, Salamov Linear Discriminant Functions and Dynamic and Lawrence Programming Identification of Protein Motifs Using Conserved Wu and Brutlag Amino Acid Properties and Partitioning Techniques and Partitioning Techniques Maximum Entropy Weighting of Aligned Sequences of Proteins or DNA Krogh and Mitchison Multiple Alignment Using Hidden Markov Models Eddy Neural Net Representations of Empirical Protein Grossman, Farber Potentials and Lapedes A New Approach to Primer Selection in Polymerase Chain Pearson, Robins, Reaction Experiments Wrege and Zhang An Optimized Parsing Algorithm Well Suited to RNA Folding Lefebvre Parallel Sequence Alignment in Limited Space Grice, Hughey and Speck Periodic Sequence Patterns in Human Exons Baldi, Brunak, Chauvin, Engelbrecht and Krogh Predicting Protein Folding Classes without Overly Craven, Mural, Relying on Homology Hauser and Uberbacher Protein Docking Combining Symbolic Descriptions of Ackermann, Herrmann, Molecular Surfaces and Grid-Based Scoring Kummert, Posch, Functions Sagerer and Schomburg Recognizing Protein Coding Regions Using an Artificial Immune System Cooke and Hunt Reconstruction of Metabolic Networks Using Incomplete Information Gaasterland and Selkov Recursive Dynamic Programming for Adaptive Sequence Thiele, Zimmer and Structure Alignment and Lengauer TOPITS: Threading One-Dimensional Predictions into Three-Dimensional Structures Rost Towards an Intelligent System for the Automatic Sternberg, Hegyi, Assignment of Domains in Globular Proteins Islam, Luo and Russell The Value of Prior Knowledge in Discovering Motifs with MEME++ Bailey and Elkan Viewing Genome Data as Objects for Application Bergeman, Graves Development and Lawrence FOR POSTER PRESENTATION APIC: A Generic Interface for Sequencing Projects Bisson and Garreau BONSAI Garden: Parallel Knowledge Discovery System for Shoudai, Lappe, Amino Acid Sequences Miyano, Shinohara, Okazaki, Arikawa, Uchida, Shimozono, Shinohara and Kuhara Classifying Nucleic Acid Sub-Sequences as Introns and Exons Using Genetic Programming Handley Computer Tool Funsite for Analysis of Eukaryotic Kel, Konrakin, Regulatory Genomic Sequences Kolpakov, Kel Romashenko, Wingender, Milanesi and Kolchanov Constituting a Receptor-Ligand Information Base from Hemm, Aberer Quality-Enriched Data and Hendlich A Constraint-based Assignment System for Automating Leishman, Gray Long Side Chain Assignments in Protein 2D and Fothergill NMR Spectra A Divide and Conquer Approach to Multiple Alignment Dress, Fuellen and Perrey DNA Sequence Assembly and Genetic Algorithms New Results and Puzzling Insights Parsons and Johnson Identification of Nucleotide Sequences by Specific Kolchanov, Vishnevsky, Oligonucleotide Sets - a Computer Tool and Babenko, Kel and Application Shindyalov Investigations of Escherichia coli Promoter Sequences with Artificial Neural Networks: New Signals Upstream of the Transcriptional Startpoint Pedersen and Engelbrecht MMDB: An ASN.1 Specification for Macromolecular Ohkawa, Ostell Structure and Bryant Neweyes: A System for Comparing Biological Sequences Using the Running Karp-Rabin Greedy String-Tiling Algorithm Wise Predicting Free Energy Contributions to the Casadio, Compiani, Conformational Stability of Folded Proteins Fariselli and from the Residue Sequence with Radial Basis Vivarelli Function Networks Protein Modeling with Hybrid Hidden Markov Model/Neural Network Architectures Baldi and Chauvin Relation between Protein Structure, Sequence Homology Mayoraz, Dubchak and Composition of Amino Acids and Muchnik Softening Constraints in Constraint-based Protein Topology Prediction Parsons Solvent Accessible Surface Representation in a Database System for Protein Docking Seidl and Kriegel A Specification for Defining and Annotating Regions of Macromolecular Structures Brenner and Hubbard Subclass Approach for Mutational Spectra Analysis Glasko, Latkin and Rogozin Symbolic Generation and Clustering of RNA 3-D Motifs Foucrault and Major Time-Efficient Docking of Flexible Ligands into Active Rarey, Kramer Sites of Proteins and Lengauer Using Temporal Reasoning for Genome Map Assembly Schmeltzer ---------------------- REGISTRATION FORM -------------------------- ISMB-95 REGISTRATION FORM NAME: .............................................................. AFFILIATION: .............................................................. ............................................................. ADDRESS: ............................................................. ............................................................. ............................................................ PHONE: ............................. FAX: ............................... E-MAIL: ..................................................................... Are you:- Full-time Student* ...... Other ...... Male ...... Female ...... * Please include proof of full-time student status ...... Tick here if you would like information about travel support TUTORIALS (select at most one tutorial from each column) AM ...... PM ...... AM 16/7: PM 16/7: T1: Molecular Biology for the T5: Linguistics of Biosequences Computer Scientist T6: Protein Evolution T2: Intelligent Systems for the T7: Computational Methods for Molecular Biologist Molecular Docking T3: Protein Structure Prediction T8: Statistical Foundations of T4: Machine Learning Approaches Multiple Sequence Alignment to Molecular Biology and Structure Prediction ONE TWO 50 UKpounds/$85/65ecu 95 UKpounds/$155/125ecu (or 65 UKpounds/$110/85ecu (including lunch) including lunch) UKpounds/$/ecu ...... CONFERENCE REGISTRATION Early* Late Full-time student* 125 UKpounds/$200/160ecu 150 UKpounds/$240/195ecu Other 150 UKpounds/$240/195ecu 175 UKpounds/$280/225ecu UKpounds/$/ecu ...... * Early registration = before 4 June 1995 ACCOMMODATION/MEALS Accommodation Package @ 260UKpounds/$420/330ecu UKpounds/$/ecu ...... Extra Night's Accommodation (B&B) @ 50 UKpounds/$85/65ecu per night (Pre-Tutorial: 15 July Post-Conference: 19 July) Please specify date(s) .............. UKpounds/$/ecu ...... Non-Residential Lunch only @ 15 UKpounds/$25/20ecu per day (17, 18 and 19 July) Please specify date(s ) ............. UKpounds/$/ecu ...... Conference Dinner tickets @ 35 UKpounds/$60/50ecu UKpounds/$/ecu ...... TOTAL UKpounds/$/ecu ...... I enclose my cheque/money order (UKpounds, $US, ecus - please specify) made payable to Imperial Cancer Research Fund (ISMB-95) or debit my card: Access/Visa/Amex/Diners Club (please specify) Card No: Expiry Date: Signed: Date: Please list:- Any special dietary requirements ............................................................... Any special accommodation requirements (eg twin room) ............................................................... Whether wheelchair access is required ............................................................... Please state if you would like to present a poster at the Open Poster Evening - to be held on Tuesday July 18, 6.00pm - 7.30pm Yes/No Return Registration Form with payment to:- ISMB-95 Registration c/o Dr C J Rawlings Biomedical Informatics Unit 61 Lincoln's Inn Fields LONDON WC2A 3PX Fax: + 44 (0)171 269 3067 From raman@bioc01.uthscsa.edu Fri May 26 10:13:07 1995 Received: from thorin.uthscsa.edu for raman@bioc01.uthscsa.edu by www.ccl.net (8.6.10/930601.1506) id JAA27422; Fri, 26 May 1995 09:58:30 -0400 Received: from bioc01.uthscsa.edu by thorin.uthscsa.edu with SMTP; Fri, 26 May 1995 9:02:21 -0500 (CDT) Received: by bioc01.uthscsa.edu (4.1/SMI-4.1) id AA01707; Fri, 26 May 95 08:58:25 CDT From: raman@bioc01.uthscsa.edu (C.S.RAMAN) Message-Id: <9505261358.AA01707@bioc01.uthscsa.edu> Subject: Re: CCL:Where is SETOR? To: ramon@ce.ifisicam.unam.mx (Ramon Garduno) Date: Fri, 26 May 1995 08:58:21 -0500 (CDT) Cc: chemistry@ccl.net In-Reply-To: <199505260211.WAA20320@www.ccl.net> from "Ramon Garduno" at May 25, 95 08:09:05 pm X-Mailer: ELM [version 2.4 PL3] Content-Type: text Content-Length: 1879 Ramon: > > I take a few minutes of your valuable time to ask your help in locating > the source of SETOR: a program for 3D solid model representations of > macromolecules; J. Mol. Graphics (1993) v11, pp135. The source for SETOR is not distributed, only the object code. It can be obtained from Stephen Evans, NRC, Canada. He can be reached at: elmo@nrcbsa.bio.nrc.ca Cheers -raman -- _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ C.S.RAMAN _/ _/ Department of Biochemistry _/ _/ University of Texas Health Science Center _/ _/ 7703 Floyd Curl Drive _/ _/ San Antonio, TX 78284-7760 _/ _/ USA _/ _/ _/ _/ Tel: (210) 567-6623 _/ _/ Fax: (210) 567-6595 _/ _/ E-mail: raman@bioc01.uthscsa.edu _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ How can it be that mathematics, a product of human thought _/ _/ independent of experience, is so admirably adapted to the _/ _/ objects of reality? -Albert Einstein _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ From jamorskc@CHIMCN.UMontreal.CA Fri May 26 13:13:06 1995 Received: from condor.CC.UMontreal.CA for jamorskc@CHIMCN.UMontreal.CA by www.ccl.net (8.6.10/930601.1506) id NAA01881; Fri, 26 May 1995 13:07:04 -0400 Received: from chims1.CHIMCN.UMontreal.CA (chims1.CHIMCN.UMontreal.CA [132.204.11.106]) by condor.CC.UMontreal.CA with ESMTP id NAA06868 (8.6.11/IDA-1.6 for ); Fri, 26 May 1995 13:06:38 -0400 Received: by chims1.CHIMCN.UMontreal.CA (940816.SGI.8.6.9/5.17) id NAA14825; Fri, 26 May 1995 13:08:57 -0400 From: jamorskc@CHIMCN.UMontreal.CA (Jamorski Christine) Message-Id: <199505261708.NAA14825@chims1.CHIMCN.UMontreal.CA> Subject: Jahn-Teller To: CHEMISTRY@ccl.net Date: Fri, 26 May 1995 13:08:57 -0400 (EDT) MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1262 Hello, For a D4h structure of Eg electronic state, two Jahn-Teller deformations can occur according to the B1g and B2g vibrational modes leading to rectangular and rhombic structures, respectively. The question is: must both deformation leads to more energetically stable structures? Or is it possible to find, for example, that the rectangle is energitically lower than the square while the rhombus would be less stable than the square? C. Jamorski -- ---------------------------------------------------------------------- ! Christine Jamorski jamorskc@chims1.chimcn.umontreal.ca! ! Departement de Chimie ! ! Universite de Montreal === ==== ! ! Case postale 6128 === === ! ! succursale centre-ville === === ! ! MONTREAL (QUEBEC) H3C 3J7 |_o_| ! ------------------------------------------------------[]=(_)=[]------- Tout le monde veut aller au ciel mais personne ne veut mourir Everybody wants to go to heaven but nobody wants to die. ---------------------------------------------------------------------- From ngo@interval.com Fri May 26 13:43:05 1995 Received: from fred.interval.com for ngo@interval.com by www.ccl.net (8.6.10/930601.1506) id NAA02465; Fri, 26 May 1995 13:42:12 -0400 Received: from interval.interval.com (interval.interval.com [192.203.7.10]) by fred.interval.com with ESMTP id KAA13640 for ; Fri, 26 May 1995 10:42:07 -0700 Received: by interval.interval.com id KAA25186; Fri, 26 May 1995 10:37:15 -0700 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 26 May 1995 10:43:22 -0800 To: chemistry@ccl.net From: ngo@interval.com (Tom Ngo) Subject: Re: CCL:ISMB-95 List of Papers and Registration Form > Intelligent Systems for Molecular Biology, 1995 > ftp://ftp.icnet.uk/icrf-public/ismb/ismb.html Oops, this should be: ftp://ftp.icnet.uk/icrf-public/ismb/ismb95.html and I see that there is a US site: ftp://camis.stanford.edu/pub/altman/ismb95/ismb95.html Disclaimer: I am not a conference organizer, just an interested observer. --Tom Ngo ============================================================================= Tom Ngo NEW!! --> Voice: 415/842-6037 Interval Research Corporation FAX: 415/354-0872 1801-C Page Mill Rd ngo@interval.com Palo Alto, CA 94304-1216 USA ftp://ftp.interval.com/pub/papers/ngo/index.html From brownr@kekule.abbott.com Fri May 26 15:43:09 1995 Received: from abtlabs.abbott.com for brownr@kekule.abbott.com by www.ccl.net (8.6.10/930601.1506) id PAA04968; Fri, 26 May 1995 15:34:35 -0400 Received: from kekule.pprd.abbott.com (kekule.abbott.com) by abtlabs.abbott.com with SMTP id AA28722 (5.65c/IDA-1.4.4 for ); Fri, 26 May 1995 14:30:59 -0500 Received: by kekule.pprd.abbott.com (940816.SGI.8.6.9/930416.SGI) id OAA27374; Fri, 26 May 1995 14:25:24 -0500 From: "Robert Brown" Message-Id: <9505261425.ZM27372@kekule.pprd.abbott.com> Date: Fri, 26 May 1995 14:25:23 -0500 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: CHMINF-L@IUBVM.UCS.INDIANA.EDU, MOL-DIVERSITY@LISTSERV.ARIZONA.EDU, chem_comp@mailbase.ac.uk, chemind-l@derwent.co.uk, chemistry@ccl.net Subject: Call for Papers - New Orleans ACS Cc: brownr@kekule.abbott.com Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii The following message is being posted to several lists. Apologies for duplication! Call for Papers =============== A symposium entitled 'Handling the Information Explosion in Combinatorial Chemistry' will be held in the Division of Chemical Information (CINF) of the ACS at the 1996 Spring Meeting, New Orleans, March 24-29 1996. The symposium will focus on the problems of handling the massive amount of chemical information generated by combinatorial chemistry projects. Presentations are invited which discuss the problems of registration of libraries and their components; searching in combinatorial library databases; tracking of libraries, components and precursors; and ties between chemical information systems and automated synthesis and screening. Contributions which avoid direct sales pitches are invited from vendors and papers from end-users describing their experiences using commercial combinatorial chemistry software, developing in-house systems or integrating combinations of the two are particularly welcome. If you are interested in contributing to this symposium, please send a short summary highlighting the topics you wish to address to the address below. Official ACS abstracts are due by 1st Novemeber. Please send your summary and any enquiries to: Mark G. Bures, Robert D. Brown, Yvonne C. Martin Abbott Laboratories, D47E/AP10, 100 Abbott Park Road Abbott Park, IL 60064-3500. Phone: (708) 937 4981 (secretary) Fax: (708) 937 2625 Internet: mark.bures@abbott.com, brownr@abbott.com, yvonne.martin@abbott.com.