From genghis@darkwing.uoregon.edu Fri Apr 18 01:37:02 1997 Received: from darkwing.uoregon.edu for genghis@darkwing.uoregon.edu by www.ccl.net (8.8.3/950822.1) id AAA26233; Fri, 18 Apr 1997 00:37:13 -0400 (EDT) Received: from localhost (genghis@localhost) by darkwing.uoregon.edu (8.8.5/8.8.5) with SMTP id VAA24005 for ; Thu, 17 Apr 1997 21:36:50 -0700 (PDT) Date: Thu, 17 Apr 1997 21:36:50 -0700 (PDT) From: Dale Andrew Braden To: cclpost Subject: DFT frequency calcs Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, We need to estimate the cpu time needed to perform some large DFT frequency calculations with Gaussian 94. Does anyone know how to estimate this, given the number of basis functions, number of normal modes, etc.? Thank you, Dale Braden Department of Chemistry University of Oregon Eugene, OR 97403-1253 genghis@darkwing.uoregon.edu From hommes@derioc1.organik.uni-erlangen.de Fri Apr 18 10:37:06 1997 Received: from faui45.informatik.uni-erlangen.de for hommes@derioc1.organik.uni-erlangen.de by www.ccl.net (8.8.3/950822.1) id KAA28650; Fri, 18 Apr 1997 10:26:52 -0400 (EDT) Received: from derioc1.organik.uni-erlangen.de (derioc1.organik.uni-erlangen.de [131.188.128.1]) by uni-erlangen.de with SMTP id QAA00261 (8.7.6/7.5c-FAU); Fri, 18 Apr 1997 16:26:47 +0200 (MET DST) Received: from [131.188.128.41] (pm7600.organik.uni-erlangen.de [131.188.128.41]) by organik.uni-erlangen.de with ESMTP id QAA28176 (8.6.12/7.4f-FAU);; Fri, 18 Apr 1997 16:26:34 +0200 Message-Id: In-Reply-To: <3.0.1.32.19970418092331.006a06fc@pop3.unsw.edu.au> Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Date: Fri, 18 Apr 1997 16:26:35 +0200 To: Lachlan H Yee From: Nico van Eikema Hommes Subject: Re: CCL:G:Request Molecular Display of Z-Matrices Cc: chemistry@www.ccl.net Hello Lachlan, >Dear Theoretical Chemists, >I am a 1st Year Postgraduate Student at the Uni of New South Wales, I have >embarked upon a Polymer Science based project which involves using Gaussian= 94. >I am looking for some simple software that will take a z-matrix file as >input and display the molecule in 3D view (and allow rotation of the >molecule to view it from several angles etc.) >My Friend uses Molecule on the Macintosh to achieve this, but what is the >PC equivalent software? >Shareware would be preferable. You can use Molecule on a PC as well, provided that you use a Mac emulator called "Executor" from ARDI. The latest version of Molecule, 1.3.2, runs fine with it. Check out our WWW page for details: This page also gives a link to the Executor homepage. I agree that this is not a shareware solution, but the licensing scheme for Molecule is reasonable enough that your supervisor might want to get it (see the WWW page) and ARDI also offers educational discounts. Hope this helps. Best wishes, Nico van Eikema Hommes -- Dr. N.J.R. van Eikema Hommes Computer-Chemie-Centrum hommes@ccc.uni-erlangen.de Universitaet Erlangen-Nuernberg Phone: +49-(0)9131-856532 Naegelsbachstr. 25 FAX: +49-(0)9131-856566 D-91052 Erlangen, Germany From s0rama02@homer.louisville.edu Fri Apr 18 11:37:15 1997 Received: from homer.louisville.edu for s0rama02@homer.louisville.edu by www.ccl.net (8.8.3/950822.1) id KAA28895; Fri, 18 Apr 1997 10:54:08 -0400 (EDT) Received: from localhost (s0rama02@localhost) by homer.louisville.edu (8.8.4/8.7.3) with SMTP id KAA11792 for ; Fri, 18 Apr 1997 10:54:07 -0400 (EDT) Date: Fri, 18 Apr 1997 10:54:07 -0400 (EDT) From: Sriram Ramani Reply-To: Sriram Ramani To: chemistry@www.ccl.net Subject: G94: Frequency calculation error Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL members, I am trying to run an MP2/3-21G* frequency calculation on a silica-alumina cluster (5 T-atoms) using G94 on a SGI workstation; the checkpoint file is from an earlier MP2/3-21G* OPT run. After having some problems related to the memory allocation, I increased the memory using %mem=xxxxx, and now with the same checkpoint file, I get the following error: (keyword used: # MP2/3-21G* freq geom=check test) ---------- One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix isnan Projected CNDO Guess. Unable to orthonormalize alpha OCCUPIED orbtials! Error termination via Lnk1e in /usr/local64/apps/chem/gaussian/g94/l401.exe. Job cpu time: 0 days 0 hours 58 minutes 35.8 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 6 Scr= 1 ---------- It must be mentioned that this error did not appear in the earlier attempts (when the only error was due to insufficient diskspace). Could you offer any suggestions? Another related question: With the same memory allocation, the MP2/3-21G* OPT ran without any diskspace problem, but the FREQ calculation doesn't. Any comments? Please e-mail to me directly with your suggestions, and I can post a summary to the list later. Thanks. Cheers, Sriram ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ SRIRAM RAMANI Chemical Engineering Department TEL: (502)852-1557 (W);(502)636-5293 (H) University of Louisville WWW: http://www.louisville.edu/~s0rama02 Louisville, KY 40292 FAX: (502)852-6355 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ From mitch@mdli.com Fri Apr 18 12:37:09 1997 Received: from mdli.com for mitch@mdli.com by www.ccl.net (8.8.3/950822.1) id MAA00081; Fri, 18 Apr 1997 12:30:46 -0400 (EDT) Received: from puffin.mdli.com ([191.254.19.10]) by mdlgate.mdli.com with ESMTP id <17556>; Fri, 18 Apr 1997 09:28:12 -0700 Received: from gimli.mdli.com by puffin.mdli.com (8.8.5/BCH1.0) id JAA10241; Fri, 18 Apr 1997 09:30:12 -0700 (PDT) Received: from harpoon.mdli.com by mdli.com (PMDF V5.1-5 #15780) with SMTP id <01IHUGVKG32IQO7QD0@mdli.com>; Fri, 18 Apr 1997 09:30:04 PDT Date: Fri, 18 Apr 1997 09:29:18 -0700 From: Mitch Miller Subject: Re: CCL:Inorganic Chemistry Software X-Sender: mitch@bilbo.mdli.com To: "Eduardo Chamorro J." Cc: chemistry@www.ccl.net, chime-feedback@mdli.com Message-id: <3.0.32.19970418102917.00892370@bilbo.mdli.com> MIME-version: 1.0 X-Mailer: Windows Eudora Pro Version 3.0 (32) Content-type: text/plain; charset="us-ascii" Hello Eduardo, Regarding your interest in free software for inorganic chemistry, I'd like to suggest the Chime plug-in for Internet browsers. Although most use so far has been for depiction of organic structures, the program works quite well for displaying inorganic compounds as well. Chime can be downloaded at http://www.mdli.com/chemscape/chime In our 'cool examples' page, we list some applications of Chime to inorganic chemistry( see, in particular, the examples at Masaryk and Stanford Universities.) Any questions can be addressed to 'chime-feedback@mdli.com' Regards, Mitch Miller At 12:54 PM 4/16/97 -0700, you wrote: > > > Hello everybody, > >I am interested in Software (comercial or free) for academic users >devoted mainly to Inorganic Chemistry. Thanks in advance for any >information about it. > >Regards, > E. E. Chamorro J. > > _____________________________________________________________________ >| Eduardo E. Chamorro J. | >| Estudiante Programa de Doctorado en Quimica. | >| Departamento de Quimica, Centro de Mecanica Cuantica Aplicada | >| Facultad de Ciencias. Universidad de Chile | >| Las Palmeras 3425. NuNoa. Santiago de Chile | >| | >| e-mail: echamorr@pregrado.ciencias.uchile.cl | >|_____________________________________________________________________| > > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: echamorr@pregrado.ciencias.uchile.cl >-- Original Sender From: Address: echamorr@pregrado.ciencias.uchile.cl >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > Mitchell Miller MDL Information Systems, Inc. (801) 569-1390 VoiceMail (800)955-0051 ext. 2163 mitch@mdli.com From Eugenia.Migliavacca@ict.unil.ch Fri Apr 18 13:37:08 1997 Received: from unilmta3.unil.ch for Eugenia.Migliavacca@ict.unil.ch by www.ccl.net (8.8.3/950822.1) id MAA00225; Fri, 18 Apr 1997 12:51:31 -0400 (EDT) Message-Id: <199704181651.MAA00225@www.ccl.net> Received: from pcbep5005c.unil.ch by unilmta3.unil.ch with SMTP inbound; Fri, 18 Apr 1997 18:50:59 +0200 X-Sender: emigliav@ulys.unil.ch X-Mailer: Windows Eudora Version 2.1.1 Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit Date: Fri, 18 Apr 1997 18:52:25 +0200 To: chemistry@www.ccl.net From: Jenny Subject: radical AM1 geometry optimization Dear CCL, I would like to know which is the best method to optimize radicals (C; N; O) using AM1 as implemented in MOPAC. In particular, is it better to use UHF or open-shell RHF approximation to obtain a good geometry? Any literature reference is appreciated. Thank you in advances, Eugenia Migliavacca Institut de Chimie Thérapeutique BEP CH-1015 Dorigny-Lausanne Tèl.: +41.21.6924529 E-mail: Eugenia.Migliavacca@ict.unil.ch From Alan.Shusterman@directory.Reed.EDU Fri Apr 18 14:37:09 1997 Received: from reed.edu for Alan.Shusterman@directory.Reed.EDU by www.ccl.net (8.8.3/950822.1) id OAA00824; Fri, 18 Apr 1997 14:20:04 -0400 (EDT) Received: from isis.Reed.EDU [134.10.2.1 no identification] by reed.edu (Smail-3.2.0.91 1997-Jan-14 #13) id ; Fri, 18 Apr 1997 11:20:05 -0700 (PDT) Message-id: <3034391@isis.Reed.EDU> Date: 18 Apr 97 11:20:18 PDT From: Alan.Shusterman@directory.Reed.EDU (Alan Shusterman) Subject: student modeling To: chemistry@www.ccl.net, PACCT@pacificu.edu, sparlist@wavefun.com Last week's ACS meeting included a symposium on "Graduate and Undergraduate Education" sponsored by the Division of Computers in Chemistry. I have posted an electronic version of the paper I delivered at this symposium, "Molecular Modeling in Organic Chemistry Courses", at the following URL: http://www.reed.edu/~alan/Seminar/acs97.html Your comments and ideas are always appreciated. Alan Shusterman Department of Chemistry Reed College Portland, OR From hs@loop.mdy.univie.ac.at Fri Apr 18 14:43:15 1997 Received: from loop.mdy.univie.ac.at for hs@loop.mdy.univie.ac.at by www.ccl.net (8.8.3/950822.1) id OAA00849; Fri, 18 Apr 1997 14:26:48 -0400 (EDT) Received: by loop.mdy.univie.ac.at (940816.SGI.8.6.9/930416.SGI.AUTO) id UAA17927; Fri, 18 Apr 1997 20:21:27 +0200 From: "Hellfried Schreiber" Message-Id: <9704182021.ZM17923@loop.mdy.univie.ac.at> Date: Fri, 18 Apr 1997 20:21:24 -0600 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: CHEMISTRY@www.ccl.net Subject: 2nd Announcement - ICMSB97 Mime-Version: 1.0 Content-Type: multipart/mixed; boundary="PART-BOUNDARY=.19704182021.ZM17923.mdy.univie.ac.at" --PART-BOUNDARY=.19704182021.ZM17923.mdy.univie.ac.at Content-Description: Text Content-Type: text/plain ; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable X-Zm-Decoding-Hint: mimencode -q -u ------------------- SECOND ANNOUNCEMENT ------------------- S E C O N D I N T E R N A T I O N A L C O N F E R E N C E O N M O L E C U L A R S T R U C T U R A L B I O L O Y >> I C M S B 97 << SEPTEMBER 10 - 14, 1997 VIENNA, AUSTRIA Organized by the Austrian Chemical Society Working Group Biophysical Chemistry Indroduction to the ICMSB'97 ++++++++++++++++++++++++++++ The first International Conference on Molecular Structural Biology (ICMSB= ) took place in Vienna in September 1995, and was very well received by all= who took part, including over 200 participants from more than 20 countries wordwide. The organisers are pleased to announce the Second ICMSB, which will take = place >from the 10th to 14th September 1997, and will feature internationally re= nowned speakers. The conference, which will focus on topics covering a number of= the most exciting areas in the field, will be opened by one of the pioneers of molecular structural bioloby, Dr.Max Perutz. The following fo= ur days of the conference will include sessions on Structure and Prediction,= Macromolecular Interactions, Catalysis and Design, and Folding. Vienna - A Unique Conference Location +++++++++++++++++++++++++++++++++++++ The conference will again be located at the Bundeswirtschaftskammer in Vi= enna. The city is a particularly attractive location for a conference, with its= combination of historical buildings, green parks, and modern architecture= =2E Some of the most famous city sights include Sch=F6nbrunn Palace and the H= ofburg, former homes of the Habsburgs, St. Stephans Cathedral, and the colourful Hundertwasser House. Also unique to Vienna is the Prater park, with its e= ndless green avenues and its funfair, featuring the "Riesenrad" (ferris wheel). = Of course, no trip to Vienna would be complete without a visit to one of the= many traditional Viennese cafes, for a piece of the famous Sachertorte. Organising committee ++++++++++++++++++++ A.Kungl, P.Andrew, A.Schilk, A.Schrenk Scientific committee ++++++++++++++++++++ H.Tuppy, O.Steinhauser, A.Kungl, H.Schreiber In cooperation with Austrian Academy of Science Federal Ministry for Economic Affairs Federal Ministry of Labour, Health, and Social Affairs Chamber of Commerce __________________________________________ | | | S C I E N T I F I C P R O G R A M M E | = | | | | ------------------------------------------ The four sessions fo the conference cover a wide range of topics and experimental methods, which will be presented in the form of plenary lectures, selected short oral communications, and posters. Plenary Lectures ++++++++++++++++ Wednesday, 10th: Honorary Lecture =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D M.Perutz (MRC, Cambridge) Glutamine Repeats and Inherited Neurodegenerative Diseases Thursday 11th: Structure and Prediction =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D H.Michl (MPI, Fankfurt) Structure and Possible Mechanism of Action of the Cytochrome c Oxidase form Paracoccus denitrificans D.Moras (CNRS, Strasbourg) The Crystal Structure of Nuclear Receptors and Functional Correlations T.Richmond (ETH, Zuerich) X-Ray Structure of the Nucleosome Core Particle at 2.8A Resolution G.Rose (John Hopkins University) Simulation of Protein Folding using LINUS B.Rost (EMBL, Heidelberg) Learing from Evolution to Predict Protein Structure S.Benner (University of Florida) Natural History and the Physical Sciences: Predicting the Structure of Pr= oteins M.Sippl (University of Salzburg) Moluclar Forces in Protein Folding and Prediction Friday 12th: Macromolecular Interactions =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D O.Jardetzky (Stanford University) Protein Dynamics, NMR and Protein Function A.Frankel (UCSF, San Francisco) Design and Evolution of RNA-binding Proteins T.Seitz (Yale University) Structural Diversity and Mechnistic Similarity in RNA and DNA Polymerase Families R.Rigler (Karolinska Inst., Stockholm) Fluoresence Correlation Spectroscopy, Detection and Selection of Single Molecules A.Watts (University of Oxford) Atomistic Resolution af Bound Ligands in Functionally Active, Membrane Receptors using Non-Crystallographic Methods Saturday 13th: Catalysis and Design =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D W. van Gunsteren (ETH, Zuerich) Calculation of Free Energy and Binding Constants for Biomolecular Complex= es A.Wlodawer (NCI, Frederick) Retroviral Integrases - the Last Frontier in Designing Drugs against Aids= R.Goody (MPI, Dortmund) Problems and Perspectives in Designing Drugs Against AIDS M.Weir (Glaxo Wellcome, Stevenage) Role of Structural Biology in Drug Discovery K.Mueller (F.Hoffmann-La Roche, Basel) Combined Rational and Random Design Concepts in Drug Discovery M.Gruetter (Novartis, Basel) A Target Based Stragegy for Drug Discovery Sunday 14th, Folding =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D R.Baldwin (Stanford University) Nature of the APomyoglobin Folding Pathway K.Dill (UCSF, San Francisco) Sightseeing along the Landscapes of Protein Folding C.Dobson (University of Oxford) Exploring the Structural Bases of Protein Folding P.Schuster (University of Vienna) RNA Structures beyond the One Sequence-One Structure Paradigm F.Hartl (HHMI, New York) Chaperone-Assisted Protein Folding Call for Posters ++++++++++++++++ Interested participants are invited to submit abstracts describing origin= al work which has not been presented elsewhere. Abstracts should arrive no later than July 10th, 1997. Authors will be informed about the provisional acceptance ot the abstract= by the end of July. The presentation of the abstracts as a poster will be= confirmed, and included in the Book of Abstracts when one or more of the authors register for the conference. Contributors of outstanding abstract= s will be chosen by the Scientific Committee to give a 15 minute oral presentation. Exhibition ++++++++++ An exhibition of instruments, accessories, software, literature and other items is planned. Companies interested in displaying their products= are kindly requested to contact the conference secretariat. Registration Fees +++++++++++++++++ before August 1 after August 1 Regular Participant 5000 ATS 5600 ATS GOeCH Member 4000 ATS 4500 ATS Student 2500 ATS 3000 ATS Accomp. Person 500 ATS 600 ATS The registration fee includes the COnference Proceedings and participatio= n in all scientific sessions, the welcome drink, lunch from Thursday to Sun= day, coffee breaks, and the participation in the social programme. Accompanyin= g people attend only the social proramme. Location ++++++++ Wirtschaftskammer Oesterreichs (Julius Raab Saal) Wiedner Hauptstrasse 63 A-1040 Vienna If your are interested in a folder of the second announcement including a= registration form and the social program, please contact: Dr. Andreas Kungl Gesellschaft Oesterreichischer Chemiker AG Biophysikalische Chemie Nibelungengasse 11 A-1010 Wien, Austria Tel.: ++ 43 1 5874249 or ++ 43 1 5873980 FAX.: ++ 43 1 5878966 e-mail: biophys@goech.co.at -- = +------------------------------------------------------------------------= -----+ | = | | Hellfried Schreiber, Ph.D. = | | = | +---------------------------------------+--------------------------------= -----+ | | = | | Institute for Theoretical Chemistry | = | | Theoretical Biochemistry Group | Mail: hs@mdy.univie.ac.at = | | Waehrigerstrasse 17 | Voice: +43 1 40480 - 618 = | | A-1090 Wien, Austria, Europe | FAX: +43 1 4028525 = | | | = | +------------------------------------------------------------------------= -----+ --PART-BOUNDARY=.19704182021.ZM17923.mdy.univie.ac.at-- From Schreiber@sandoz.com Fri Apr 18 15:37:11 1997 Received: from gatekeeper.sandoz.att.nl for Schreiber@sandoz.com by www.ccl.net (8.8.3/950822.1) id OAA00966; Fri, 18 Apr 1997 14:38:20 -0400 (EDT) From: Received: by gatekeeper.sandoz.att.nl; id UAA28932; Fri, 18 Apr 1997 20:38:18 +0200 (MET DST) X400-Originator: Schreiber@sandoz.com X400-Recipients: CHEMISTRY@www.ccl.net X400-MTS-Identifier: [/PRMD=SANDOZ/ADMD=400NET/C=CH/;0034700004558011000002] X400-Content-Type: P2-1988 (22) Message-ID: <0034700004558011000002*@MHS> To: Subject: 2nd Announcement - ICMSB97 MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="Boundary=_0.0_=0034700004558011" Date: Fri, 18 Apr 1997 20:41:03 +0200 --Boundary=_0.0_=0034700004558011 Content-Transfer-Encoding: quoted-printable X-MIME-Autoconverted: from 8bit to quoted-printable by gatekeeper.sandoz.att.nl id UAA28932 ------------------- SECOND ANNOUNCEMENT ------------------- S E C O N D I N T E R N A T I O N A L C O N F E R E N C E O N M O L E C U L A R S T R U C T U R A L B I O L O Y >> I C M S B 97 << SEPTEMBER 10 - 14, 1997 VIENNA, AUSTRIA Organized by the Austrian Chemical Society Working Group Biophysical Chemistry Indroduction to the ICMSB'97 ++++++++++++++++++++++++++++ The first International Conference on Molecular Structural Biology (ICMSB= ) took place in Vienna in September 1995, and was very well received by all= who took part, including over 200 participants from more than 20 countries wordwide. The organisers are pleased to announce the Second ICMSB, which will take = place >from the 10th to 14th September 1997, and will feature internationally re= nowned speakers. The conference, which will focus on topics covering a number of= the most exciting areas in the field, will be opened by one of the pioneers of molecular structural bioloby, Dr.Max Perutz. The following fo= ur days of the conference will include sessions on Structure and Prediction, Macromolecular Interactions, Catalysis and Design, and Folding. Vienna - A Unique Conference Location +++++++++++++++++++++++++++++++++++++ The conference will again be located at the Bundeswirtschaftskammer in Vi= enna. The city is a particularly attractive location for a conference, with its combination of historical buildings, green parks, and modern architecture. Some of the most famous city sights include Sch=94nbrunn Palace and the H= ofburg, former homes of the Habsburgs, St. Stephans Cathedral, and the colourful Hundertwasser House. Also unique to Vienna is the Prater park, with its e= ndless green avenues and its funfair, featuring the "Riesenrad" (ferris wheel). = Of course, no trip to Vienna would be complete without a visit to one of the= many traditional Viennese cafes, for a piece of the famous Sachertorte. Organising committee ++++++++++++++++++++ A.Kungl, P.Andrew, A.Schilk, A.Schrenk Scientific committee ++++++++++++++++++++ H.Tuppy, O.Steinhauser, A.Kungl, H.Schreiber In cooperation with Austrian Academy of Science Federal Ministry for Economic Affairs Federal Ministry of Labour, Health, and Social Affairs Chamber of Commerce __________________________________________ | | | S C I E N T I F I C P R O G R A M M E | = | | | | ------------------------------------------ The four sessions fo the conference cover a wide range of topics and experimental methods, which will be presented in the form of plenary lectures, selected short oral communications, and posters. Plenary Lectures ++++++++++++++++ Wednesday, 10th: Honorary Lecture =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D M.Perutz (MRC, Cambridge) Glutamine Repeats and Inherited Neurodegenerative Diseases Thursday 11th: Structure and Prediction =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D H.Michl (MPI, Fankfurt) Structure and Possible Mechanism of Action of the Cytochrome c Oxidase form Paracoccus denitrificans D.Moras (CNRS, Strasbourg) The Crystal Structure of Nuclear Receptors and Functional Correlations T.Richmond (ETH, Zuerich) X-Ray Structure of the Nucleosome Core Particle at 2.8A Resolution G.Rose (John Hopkins University) Simulation of Protein Folding using LINUS B.Rost (EMBL, Heidelberg) Learing from Evolution to Predict Protein Structure S.Benner (University of Florida) Natural History and the Physical Sciences: Predicting the Structure of Pr= oteins M.Sippl (University of Salzburg) Moluclar Forces in Protein Folding and Prediction Friday 12th: Macromolecular Interactions =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D O.Jardetzky (Stanford University) Protein Dynamics, NMR and Protein Function A.Frankel (UCSF, San Francisco) Design and Evolution of RNA-binding Proteins T.Seitz (Yale University) Structural Diversity and Mechnistic Similarity in RNA and DNA Polymerase Families R.Rigler (Karolinska Inst., Stockholm) Fluoresence Correlation Spectroscopy, Detection and Selection of Single Molecules A.Watts (University of Oxford) Atomistic Resolution af Bound Ligands in Functionally Active, Membrane Receptors using Non-Crystallographic Methods Saturday 13th: Catalysis and Design =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D W. van Gunsteren (ETH, Zuerich) Calculation of Free Energy and Binding Constants for Biomolecular Complex= es A.Wlodawer (NCI, Frederick) Retroviral Integrases - the Last Frontier in Designing Drugs against Aids R.Goody (MPI, Dortmund) Problems and Perspectives in Designing Drugs Against AIDS M.Weir (Glaxo Wellcome, Stevenage) Role of Structural Biology in Drug Discovery K.Mueller (F.Hoffmann-La Roche, Basel) Combined Rational and Random Design Concepts in Drug Discovery M.Gruetter (Novartis, Basel) A Target Based Stragegy for Drug Discovery Sunday 14th, Folding =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D R.Baldwin (Stanford University) Nature of the APomyoglobin Folding Pathway K.Dill (UCSF, San Francisco) Sightseeing along the Landscapes of Protein Folding C.Dobson (University of Oxford) Exploring the Structural Bases of Protein Folding P.Schuster (University of Vienna) RNA Structures beyond the One Sequence-One Structure Paradigm F.Hartl (HHMI, New York) Chaperone-Assisted Protein Folding Call for Posters ++++++++++++++++ Interested participants are invited to submit abstracts describing origin= al work which has not been presented elsewhere. Abstracts should arrive no later than July 10th, 1997. Authors will be informed about the provisional acceptance ot the abstract by the end of July. The presentation of the abstracts as a poster will be confirmed, and included in the Book of Abstracts when one or more of the authors register for the conference. Contributors of outstanding abstract= s will be chosen by the Scientific Committee to give a 15 minute oral presentation. Exhibition ++++++++++ An exhibition of instruments, accessories, software, literature and other items is planned. Companies interested in displaying their products are kindly requested to contact the conference secretariat. Registration Fees +++++++++++++++++ before August 1 after August 1 Regular Participant 5000 ATS 5600 ATS GOeCH Member 4000 ATS 4500 ATS Student 2500 ATS 3000 ATS Accomp. Person 500 ATS 600 ATS The registration fee includes the COnference Proceedings and participatio= n in all scientific sessions, the welcome drink, lunch from Thursday to Sun= day, coffee breaks, and the participation in the social programme. Accompanyin= g people attend only the social proramme. Location ++++++++ Wirtschaftskammer Oesterreichs (Julius Raab Saal) Wiedner Hauptstrasse 63 A-1040 Vienna If your are interested in a folder of the second announcement including a registration form and the social program, please contact: Dr. Andreas Kungl Gesellschaft Oesterreichischer Chemiker AG Biophysikalische Chemie Nibelungengasse 11 A-1010 Wien, Austria Tel.: ++ 43 1 5874249 or ++ 43 1 5873980 FAX.: ++ 43 1 5878966 e-mail: biophys@goech.co.at -- +------------------------------------------------------------------------= -----+ | = | | Hellfried Schreiber, Ph.D. = | | = | +---------------------------------------+--------------------------------= -----+ | | = | | Institute for Theoretical Chemistry | = | | Theoretical Biochemistry Group | Mail: hs@mdy.univie.ac.at = | | Waehrigerstrasse 17 | Voice: +43 1 40480 - 618 = | | A-1090 Wien, Austria, Europe | FAX: +43 1 4028525 = | | | = | +------------------------------------------------------------------------= -----+ --Boundary=_0.0_=0034700004558011 --Boundary=_0.0_=0034700004558011-- >From d.c.clary@ucl.ac.uk Fri Apr 18 07:17 EDT 1997 Received: from mail-e.bcc.ac.uk for d.c.clary@ucl.ac.uk by www.ccl.net (8.8.3/950822.1) id HAA27772; Fri, 18 Apr 1997 07:16:59 -0400 (EDT) Received: from [128.40.76.59] (actually host praseodymium.chem.ucl.ac.uk) by mail-e.bcc.ac.uk with SMTP (PP); Fri, 18 Apr 1997 12:16:44 +0100 X-Sender: uccadcc@pop-server.bcc.ac.uk Message-Id: Mime-Version: 1.0 Date: Fri, 18 Apr 1997 12:18:44 +0000 To: chemistry-request@www.ccl.net From: d.c.clary@ucl.ac.uk (David C. Clary) Subject: Faraday Discussion Content-Type: text/plain; charset="us-ascii" Faraday Discussion No: 110 CHEMICAL REACTION THEORY University of St Andrews, Scotland 1-3 July 1998 CALL FOR ABSTRACTS This will be the first Faraday Discussion devoted purely to the theory of chemical reactions, one of the most rapidly developing areas of theoretical chemistry. Predictions on the dynamics of the reactions of small molecules can now be as reliable as experimental measurements and the accuracy of calculations on more complicated problems ranging from reactions of organic molecules to reactions on surfaces and in solution is improving at a very fast pace. The committee specially welcomes theoretical or computational papers in the following areas: * ab initio calculation of accurate potential energy surfaces for chemical reactions * scattering theory for the accurate treatment of the reactions of small molecules * extension of theory to dynamics and kinetics of larger molecules * reactions of molecules on solid surfaces and in solution The papers chosen for the Discussion will be concerned with theory or calculations that can be tested by comparison with experiment. St Andrews University on the east coast of Scotland is over 500 years old and is a beautiful place to hold the meeting (especially in July). The accommodation facilities there are excellent. There are good connections to St Andrews from the international airport at Glasgow and also from Edinburgh. Contributions are invited for consideration by the Organising Committee. Titles and abstracts of about 300 words should be submitted no later than 1 JUNE 1997 to Professor D C Clary, Department of Chemistry, University College London, London WC1H OAJ (email: d.c.clary@ucl.ac.uk). Full papers for publication in the Faraday General Discussion 110 volume will be required by February 1998. Organising Committee: D C Clary (Chairman), J N L Connor, I H Hillier, S Holloway, W C Mackrodt , D E Manolopoulos, M A Robb web site: http://physchem.ox.ac.uk/~mano/faraday.html ------------------------------------------------------------------ Professor David C. Clary, Dept of Chemistry, University College London, 20 Gordon Street, London WC1H OAJ, UK. Tel (0)171-391-1488, Fax (0)171-380-7463. email: d.c.clary@ucl.ac.uk