From owner-chemistry@ccl.net Thu May 23 07:49:13 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id GAA26327; Thu, 23 May 1996 06:52:39 -0400 (EDT) Received: from punch.ic.ac.uk for h.rzepa@ic.ac.uk by bedrock.ccl.net (8.7.5/950822.1) id GAA07944; Thu, 23 May 1996 06:52:38 -0400 (EDT) Received: from judy.ic.ac.uk by punch.ic.ac.uk with SMTP (PP); Thu, 23 May 1996 11:52:27 +0100 Received: from cscmgb.cc.ic.ac.uk (sg1.cc.ic.ac.uk [155.198.63.8]) by judy.ic.ac.uk (8.7.5/8.7.5) with SMTP id LAA01267 for ; Thu, 23 May 1996 11:51:55 +0100 (BST) Received: from [155.198.224.86] by cscmgb.cc.ic.ac.uk (940816.SGI.8.6.9/4.0) id LAA26300; Thu, 23 May 1996 11:51:52 +0100 Date: Thu, 23 May 1996 11:51:52 +0100 X-Sender: rzepa@155.198.63.8 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@ccl.net From: "Rzepa, Henry" Subject: "Best of Internet Chemistry 1996" As part of the Comp division "Chemical Intranets" symposium at the Orlando ACS meeting this year, Steve Bachrach, Tom Pierce and I will be presenting the "Best of 1996" awards, in the form of an electronic Poster. This follows the great success of our 1995 awards! To ensure a democratic process, we have been encouraging everyone to register their vote! To do so, connect to http://www.ch.ic.ac.uk/vote.html Quite a few people have voted already, but we need everyone interested in Chemical Internet activity to register their votes! By the way, we can detect multiple voting, and it will not count! One vote per person!! Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. URL: http://www.ch.ic.ac.uk/rzepa/ (Eudora Pro 3.0) From laaksone@csc.fi Thu May 23 08:49:08 1996 Received: from voxopm.minedu.fi for laaksone@csc.fi by www.ccl.net (8.7.5/950822.1) id IAA26687; Thu, 23 May 1996 08:17:35 -0400 (EDT) Received: (from laaksone@localhost) by voxopm.minedu.fi (8.7.5/8.6.11+CSC-2.0) id PAA06123; Thu, 23 May 1996 15:17:29 +0300 (EET DST) Content-Transfer-Encoding: 8bit Date: Thu, 23 May 1996 15:17:29 +0300 (EET DST) From: Leif Laaksonen X-Sender: laaksone@voxopm.minedu.fi To: chemistry@www.ccl.net Subject: numrical 2d hartree-fock program Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Computational Chemists, The 2D numerical finite difference program originally by Laaksonen, Sundholm and Pyykko (http://laaksonen.csc.fi/publications.html) and extended and improved very much by Jacek Kobus is now made available to the science community. The program is distributed with source code and sample input and output. The program is not public domain and we would kindly ask anybody who makes corrections, improvements or extensions to share the code with us, and the rest of the community. The program should run without any problems on most unix machines. We have tested the program on Cray, DEC, IBM, SGI and SUN computers. The program is available at: http://laaksonen.csc.fi/num2d.html We kindly ask you to fill the form with contact information. This enables us to inform the users about corrections and improvments in the future. Regards, Jacek Kobus Leif Laaksonen Dage Sundholm ------------------------------------------------------------------- Leif Laaksonen | Center for Scientific Computing | Phone: 358 0 4572378 P.O. Box 405 | Mobile: 358 400425203 FIN-02101 Espoo | Telefax: 358 0 4572302 FINLAND | Mail: Leif.Laaksonen@csc.fi ---------URL: http://laaksonen.csc.fi/leif.laaksonen.html---------- From elewars@alchemy.chem.utoronto.ca Thu May 23 11:49:15 1996 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.7.5/950822.1) id LAA29273; Thu, 23 May 1996 11:40:24 -0400 (EDT) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id LAA02955 for chemistry@www.ccl.net; Thu, 23 May 1996 11:40:17 -0400 (EDT) Date: Thu, 23 May 1996 11:40:17 -0400 (EDT) From: "E. Lewars" Message-Id: <199605231540.LAA02955@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: CASSCF FREQUENCIES Hello, Does any one know: 1) Are CASSCF freqs considered better than HF? Than MP2? 2) What is the accepted correction factor for them? One or two refs would be welcome. Thanks E. Lewars ============= From ch_s534@crystal.kingston.ac.uk Thu May 23 12:01:13 1996 Received: from mercury.kingston.ac.uk for ch_s534@crystal.kingston.ac.uk by www.ccl.net (8.7.5/950822.1) id LAA29125; Thu, 23 May 1996 11:05:40 -0400 (EDT) Received: from crystal.kingston.ac.uk (actually crystal.king.ac.uk) by mercury with SMTP (PP); Thu, 23 May 1996 16:03:57 +0100 Received: from CRYSTAL/SpoolDir by crystal.kingston.ac.uk (Mercury 1.21); 23 May 96 16:03:38 GMT Received: from SpoolDir by CRYSTAL (Mercury 1.21); 23 May 96 16:03:17 GMT From: Sabbir Ahmed Organization: Kingston University (Science) To: chemistry@www.ccl.net Date: Thu, 23 May 1996 16:03:12 GMT0BST Subject: Conformational analysis on cyclic structures Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Message-ID: <4826B325F5@crystal.kingston.ac.uk> Hi there everybody, This is going to be a simple question, however, it is causing me headaches. We are interested in carrying out conformational analysis on cyclic structures, however, I cannot seem to find any software (e.g Chem-X PC version) to do anything of thekind - unless you do a manual 'search'. Can anyone help, I will try and summaries any replies. Sabbir Ahmed (CH_S534@KINGSTON.AC.UK) Dr. Sabbir Ahmed School of Applied Chemistry Kingston University Penrhyn Road Kingston upon Thames Kingston Surrey, KT1 2EE United Kingdom Tele. : +44 (0)181 547 2000 ext. 2433 From KIRBYR@biochem-pharma.com Thu May 23 12:05:25 1996 Received: from internet.biochem-pharma.com for KIRBYR@biochem-pharma.com by www.ccl.net (8.7.5/950822.1) id KAA29051; Thu, 23 May 1996 10:56:54 -0400 (EDT) Received: from post.biochem-pharma.com (post.biochem-pharma.com [192.168.169.250]) by internet with SMTP (DuhMail/2.0) id KAA05976; Thu, 23 May 1996 10:43:13 -0400 Received: by post.biochem-pharma.com with Microsoft Mail id <31A4A639@post.biochem-pharma.com>; Thu, 23 May 96 10:54:01 PDT From: "Kirby, Robert" To: "'chemistry@www.ccl.net'" Cc: "'chmjdr@nus.sg'" , "'toukie@zui.unizh.ch'" Subject: Summary of Oral Bioavailability question. Date: Thu, 23 May 96 10:54:00 PDT Message-ID: <31A4A639@post.biochem-pharma.com> Return-Receipt-To: Encoding: 182 TEXT X-Mailer: Microsoft Mail V3.0 CCL, A couple of weeks ago I posted a question to the list asking for any available info on oral bioavailability as an issue in drug design. I did not receive a lot of answers to my question but the ones I did receive were quite helpful. Here is a short list of rules I have extracted from my investigations. 1. Consider this early in drug design if this is an issue since leaving it to the end will often be a disaster. 2. Keep molecular weights down (500 g/mol is a commonly sited value to stay below). 3. Keep the logP value between 0.5 and 4.0 (these values may vary depending on the system, molecular weight, number of hydrogen bond donors and this can be quite different if you hit an active transport). 4. This is associated with 3 but stay away from charged groups in the molecule. 5. There are active transport mechanisms with definable pharmacophores one example being for tripeptides and like compounds (ie phealapro) which are zwitterionic at physiological pH and these can be used to transport drugs into the blood stream. I am still collecting refs on this and if anyone runs across any then I would appreciate them. Here are a few important refs I have found: Pharm Res (UNITED STATES) Oct 1994, 11 (10) p1405-13, ISSN 0724-8741 Int. J. Pharm. DATE: 1991 VOLUME: 76 NUMBER: 1-2 PAGES, 37-47 Pharmaceutical Research (New York) 12 (9 SUPPL.). 1995. S306. Journal of Controlled Release, 13(1990) 141-146. Pharmaceutical Research, Vol.8, No.12,1991, p.1453. Pharmaceutical Research, Vol.13, No.1,1996, p.120. Here are the responses to my question and many thanks to those who helped by responding: !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!! Robert A. Kirby BioChem Therapeutiques Inc. 275 Armand-Frappier Blvd. Laval, Quebec, H7V 4A7 #514-978-7914 fax 514-978-7777 kirbyr@biochem-pharma.com !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ About one year ago, there was a similar query in CCL. Somehow I kept such a concise summary which I forward to you as following. Hope it help. Best wishes, Arthur _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ Arthur Wang Doctoral Candidate _/ _/ Molecular Design Lab _/ _/ Institute of Physical Chemistry, Peking University _/ _/ Beijing 100871, P.R.China _/ _/ _/ _/ E-mail: arthur@ipc.pku.edu.cn _/ _/ Tel: 86-10-2751490 Fax: 86-10-2751725 _/ _/ WWW: http://www.ipc.pku.edu.cn/moldes/arthur/home.html _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Dear Readers, I would be grateful for comments, ideas, anecdotes, references etc. on the following topic: In the area of drug research, a frequent problem which arises is that of obtaining oral-availability: it is usually more desirable to have an orally active compound than one which is active only when injected. What I want to know is the following: 1 Is it possible to predict whether a compound will be orally active? 2 On observing a compound has little or no oral activity, are there any structural modifications which can be used to increase the oral activity of the compound? 3 Is it possible to use an adjuvant to increase the absorption of a weakly orally active compound? 4 Are there any in vitro test systems which will predict whether a compound is orally active? If there are such test systems, are they available commercially or have they been devloped in-house? I will summarise useful information to the net. Andy Sheppard Ferring Research Institute mbasd@seqnet.dl.ac.uk [crossposted to newsgroups bionet.general, bionet.molbio.methds-reagnts, bionet.molec-model and the Computational Chemistry list] -------------------------------------------------------------------------- - I suggest you look at the following references: Taylor, Lynch and Leahy "Models for intestinal permeability to drugs" in Drug Delivery to the Gastrointestinal Tract, pub. Ellis Horwood, 1989, page 147. - this is a discussion of model systems for drug absorption using rat jejunum and ileum as well as model solvent systems. Subsequent to this work, this group (Zeneca) has tried QSAR approaches for prediction of absorption with considerable success, although I don't think that is published in detail. Hill et al, Headache (1994) 34: 308 "Oral delivery of 5HT1D receptor agonists" - this is a short account of the Wellcome group's use of physical property measurements (both experimental and calculated) to improve the bioavailability of a series of compounds. Conradi et al, Pharm. Res. (1991) 8: 1453 "Influence of Peptide Structure on Transport Across CACO-2 Cells" - discusses CACO-2 cells as a model for drug absorption. Absorption seems to increase with removal of H-bond donors. Other authors have reported the same. I consider the 3 refs above to be "highlights". Some other papers of potential interest are: Hirono et al, Biol Pharm Bull (1994) 17:306 - QSAR approach Amidon and Lee, Annu Rev Pharmacol Toxicol (1994) 34:321 - Review of peptide absorption Paterson et al, QSAR (1994) 13:4 - Solvent system Ranadive et al, Pharm Res (1994) 9:1480 - ACE inhibitors Taylor et al, J Pharm Pharmacol (1985) 37:280 - Beta-blockers Nook et al. J Pharmaceutics (1988) 43:119 - Relationship between partition coefficients and absorption kinetics Karls et al, Pharm Res (1991) 8:1477 - The importance of desolvation energy You can get software to predict solubility and lipophilicity, and also metabolism. Empirically, most CNS active agents (and most "typical" drugs) seem to have an octanol/aqueous partition coefficient of logP = 2 (approx). But this depends upon class, e.g. penicillins are much more hydrophilic. A good strategy might be to try to approximate the phys-chem properties of known structurally related orally active compounds (solubility and log P (oct). Hope this helps. Contact me off-line for informaiton on software. Some basic pharmacophore modeling of the intestinal peptide carrier has been described in a Dutch doctoral thesis: P.W. Swaan, Prodrug targetting to the intestinal peptide carrier: an approach for increasing oral bioavailability, University of Utrecht, December 15, 1993 (ISBN 90-9006574-1). I figure this one will be difficult to find. An interesting recent review on oral availability is: Navia, M.A. and P.R. Chaturvedi, Drug Discovery Today, 1, 179-189, 1996 From chburger@aci.unizh.ch Thu May 23 12:49:11 1996 Received: from rzusuntk.unizh.ch for chburger@aci.unizh.ch by www.ccl.net (8.7.5/950822.1) id MAA29611; Thu, 23 May 1996 12:10:09 -0400 (EDT) Received: from [130.60.152.42] (acipc3.unizh.ch) by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA19202; Thu, 23 May 96 18:09:57 +0200 Date: Thu, 23 May 96 18:12:56 CST From: "Peter Burger" Message-Id: <16854.chburger@rzuaix.unizh.ch> X-Minuet-Version: Minuet1.0_Beta_11 X-Popmail-Charset: English To: CHEMISTRY@www.ccl.net Subject: CCL:ADF INTERFACE TO MOLDEN anyone? Dear CCL'ers has anyone written a program to interface ADF with MOLDEN and is willing to share it with us? Many thanks in advance. Peter Burger _________________________________ Peter Burger Anorg.-Chem. Institut Universitaet Zuerich Winterthurerstr. 190 8057 Zuerich Switzerland PHONE:+41 1 257 4692 and 4677 (work) +41 1 252 1793 (home) FAX: +41 1 364 0191 E-mail:chburger@aci.unizh.ch From rameshg@umich.edu Thu May 23 13:49:11 1996 Received: from centipede.rs.itd.umich.edu for rameshg@umich.edu by www.ccl.net (8.7.5/950822.1) id NAA00075; Thu, 23 May 1996 13:20:38 -0400 (EDT) Received: from centipede.rs.itd.umich.edu by centipede.rs.itd.umich.edu (8.7.1/2.2) id NAA21975; Thu, 23 May 1996 13:20:40 -0400 (EDT) Date: Thu, 23 May 1996 13:20:38 -0400 (EDT) From: Ramesh Gopalaswamy X-Sender: rameshg@centipede.rs.itd.umich.edu To: Comp Chem List Subject: Saddle calculations Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello CCLers, Could someone give me some pointers on SADDLE calculations to locate TS and what to do further on it - refining the TS and force calculations etc. Any tips on useful keywords are welcome. Thanks so much. Ramesh >From mito@aqua.chem.nagoya-u.ac.jp Wed May 22 11:19 EDT 1996 Received: from aqua.chem.nagoya-u.ac.jp for mito@aqua.chem.nagoya-u.ac.jp by www.ccl.net (8.7.5/950822.1) id LAA15730; Wed, 22 May 1996 11:19:48 -0400 (EDT) Received: (from mito@localhost) by aqua.chem.nagoya-u.ac.jp (8.6.9+2.4W/3.3Wb-94112516) id AAA02241; Thu, 23 May 1996 00:16:35 +0900 Date: Thu, 23 May 1996 00:16:35 +0900 From: Masakatsu ITO Message-Id: <199605221516.AAA02241@aqua.chem.nagoya-u.ac.jp> To: chemistry@www.ccl.net Subject: Lennard-Jones 6-12 parameters of the atoms in polyenes? Content-Type: text Content-Length: 1020 Status: RO Dear CCLers, I have received the e-mail telling my previous query of the same subject is vague. So I try to restate with more information. Now I'm investigating the polyene isomerization on the basis of ab-initio calculations and molecular dynamics simulation. I've determined the parameters of the model hamiltonian by a least- square fitting with the ab-initio energies of some geometries. I've obtained resonable fits except for the van der Waals interaction parameters. But MD trajectories for these parameters show some strange behaviors. Therefore if there are reliable parameters of polyenes(C4H6,C6H8 ...), I'd like to use them. Does anyone know the literature concerning those parameters? Any hints or comments are welcomed. Thanks in advance. Masakatsu Ito, PhD student Department of Structual Molecular Science The Graduate University for Advanced Studies Tel 81(Japan)-52-789-3656 Fax 81(Japan)-52-789-3551 E-mail mito@aqua.chem.nagoya-u.ac.jp Web http://www.chem.nagoya-u.ac.jp/~mito/mito.html >From vcm@dq.fct.unl.pt Wed May 22 10:25 EDT 1996 Received: from krypton.dq.fct.unl.pt for vcm@dq.fct.unl.pt by www.ccl.net (8.7.5/950822.1) id KAA14716; Wed, 22 May 1996 10:25:53 -0400 (EDT) Received: by krypton.dq.fct.unl.pt from localhost (router,SLmail95 V1.2,beta 1); Wed, 22 May 96 15:24:39 Received: by krypton.dq.fct.unl.pt from [193.136.126.8] (193.136.126.8::mail daemon; unverified,SLmail95 V1.2,beta 1); Wed, 22 May 96 15:24:37 X-Sender: vcm@pop.dq.fct.unl.pt Message-Id: Mime-Version: 1.0 Date: Wed, 22 May 1996 15:34:29 +0100 To: chemistry@www.ccl.net From: "vcm" Subject: AI in Chemistry Content-Type: text/plain; charset="us-ascii" Content-Length: 198 Status: RO Dear CCLers, I'm looking for research groups dedicated to Artificial Intelligence in Chemistry (North America or Europe). What are your suggestions ? TIA Joao Montergal vcm@krypton.dq.fct.unl.pt >From nissen@highscreen.int.pan.wroc.pl Wed May 22 05:21 EDT 1996 Received: from highscreen.int.pan.wroc.pl for nissen@highscreen.int.pan.wroc.pl by www.ccl.net (8.7.5/950822.1) id FAA10143; Wed, 22 May 1996 05:20:47 -0400 (EDT) Received: from [156.17.85.46] (b8p111.int.pan.wroc.pl [156.17.85.46]) by highscreen.int.pan.wroc.pl (8.6.11/8.6.9) with SMTP id LAA09191 for ; Wed, 22 May 1996 11:20:04 +0200 Date: Wed, 22 May 96 11:20:02 CST From: "Barbara Nissen-Sobocinska" Message-Id: <53810.nissen@highscreen.int.pan.wroc.pl> X-Minuet-Version: Minuet1.0_Beta_16 Reply-To: X-POPMail-Charset: English To: chemistry@www.ccl.net Subject: TSSL'96 Conference-programme Content-Type: text Content-Length: 13810 Status: RO Dear Subscribers, please transfer this information to your colleagues-spectroscopists. Barbara Nissen-Sobocinska FIRST CIRCULAR 2nd INTERNATIONAL CONFERENCE ON TUNABLE SOLID STATE LASERS September 1-4, 1996, Wroclaw, Poland organized by Institute for Low Temperature and Structure Research, Polish Academy of Sciences, Wroclaw, Institute of Telecommunication and Acoustics of the Wroclaw Technical University, Institute of Physics, Polish Academy of Sciences, Warsaw. Advisory Board: G.Baldacchini Italy T.Basiev Russia, R.Beigang Germany, G. Boulon (co-chairman) France B.Chai USA, J.Fujimoto USA, G.Huber Germany, Z.Jankiewicz Poland, F.Kaczmarek Poland A.Kaplyanskii Russia, N.Koroteev Russia, W.Krupke USA, A.Lempicki USA, M.Malinowski Poland, V.Mikhailov Belarus, R.Moncorge France, V.Osyko Russia, St. Payne USA, V.Petricevic USA, R.Reisfeld Israel, W.RybaRomanowski Poland, B.Sevastyanov Russia, A.Shkadarevich Belarus, I. Shcherbakov Russia, W.Strek Poland, A.Suchocki Poland, A.Wojtowicz Poland, A.Voitovich (co-chairman) Belarus, H.P.Weber Switzerland Local Organizing Committee: K. Abramski, P.Deren, J. Hanuza, J. Legendziewicz, E.Lukowiak, M.Malinowski (co-chairman), K.Maruszewski, B.Nissen-Sobocinska (secretary), H. Podbielska, W.Ryba-Romanowski, W.Strek (chairman), A.Suchocki (co-chairman). 1. General Information The Organizing Committee has the pleasure to invite you to participate at the 2nd International Conference on Tunable Solid State Lasers (TSSL'96) which is organized at the Institute for Low Temperature and Structure Research of Polish Academy of Scien The 1stTSSL was held in Minsk, Belarus, in 1994. These conferences build upon the successful series of meetings on tunable lasers held previously. 2. Sponsor: The State Committee of Scientific Research. 3. Scope The objective of the conference will be a presentation of the latest results concerning structural, spectroscopic and technological aspects of materials applicable for tunable solid state laser systems. In particular the topics of the conference cover: -spectroscopy of rare earth and transition metal ions contributing to the broad band luminescence; -spectroscopy of colour centres; -mechanisms of electronic relaxations: radiative and nonradiative decay, energy transfer, concentration quenching, up-conversion processes; -new perspective materials, crystals and glasses including sol-gel glasses; -optical parametric oscillators (OPO); -tunable solid lasers with ultrashort pulses; -applications of tunable solid state lasers. 4. Venue The conference will take a place at the Institute for Low Temperature and Structure Research, Polish Academy of Sciences in Wroclaw, Okolna St. 2. 5. Conference Fees The conference fees including conference materials, social events and lunches are: for active persons 200 USD, for students or accompanying persons 100 USD. The fee does not include hotel accomodation. It should be payed to the Institute's Account (preferably June 15, deadline June 30). 6. Hotel Reservation The Conference Centre is situated 3 km (about 30 minutes walk) from the Town Centre and the main rail station. Rooms in hotels of different price categories are available for the conference participants. Please indicate the price category of the hotel room that you wish to reserve for you and sent the form to the Secretariate by fax or e-mail immediately. cost per night single room A Student Housing 10-20 USD B 1 star Hotel about 20 USD C 2 star Hotel about 30 USD D 3 star Hotel 50-80 USD E 4 star Hotel 100-150 USD Double rooms are availuable at a slightly higher cost per room per night. We shall make a provisional booking on your behalf and send you details of the Hotel. This will be confirmed on receipt of the payment for the 1st night by the Conference Bank. 7. Conference account Institute for Low Temperature and Structure Research TSSL'96 in the bank WBK IV/O Wroclaw No. 359209-3551 8. Please also e-mail or fax the Secretariate with the details of the payment made. 9. Mailing Address Correspondence concerning the conference should be addressed to: Dr Barbara Nissen-Sobocinska The TSSL'96 Secretariate Institute for Low Temp. and Structure Res., Polish Academy of Sciences, P.O. Box 937, PL-50-950 Wroclaw, Poland. tel: 48-71-3435021 and 48-71-443206(-09) fax : 48-71-441029 e-mail: nissen@highscreen.int.pan.wroc.pl 10. Conference News Last day information on the 2nd TSSL are available on World Wide Web server in Internet. Address: http://www.int.pan.wroc.pl/ 11. Scientific Programme The four-day programme will consist of invited lectures, posters and short oral presentations. Oral presentation will be finalised when final confirmation from invited speakers is received. All lectures will be presented in English. For poster presentation there will be arranged poster boards of 100 x 100cm each. 12. Abstracts The abstracts should be prepared according to Instructions for the Preparation of Abstracts and sent to us before June 15. 13. TSSL'96 Proceedings Contributed papers will be printed as SPIE Proceedings Series. SPIE The International Society for Optical Engineering. The inquirements for preparation of manuscripts (10-12 pages invited lectures and 4-8 pages others) are provided in the Instructions Form which will be sent to the registered participants. The manuscripts should be sent to us before October 15, 1996. 14. Exhibition An exhibition of instruments, equipment, laser materials, journals and books will be arranged in connection with the conference. It will be held at Institu te for Low Temperature and Structure Research. If you or your company needs more information regarding exhibition at TSSL' 96, please contact the Secretariate. 15. Related Conferences The timing of 2nd TSSL'96 is coordinated with the CLEO/Europe EQEC'96 conference to be held September 8 13, 1996 in Hamburg, Germany. 2nd TSSL'96 Hotel reservation form (please send it to us immediately ) Title Family Name Given names Affiliation Full address Telephone Fax E-mail I would like to present a poster I woud like to give an oral presentation Please reserve hotel in price category: A B C D E single double for nights: 31.08/1.09 1.09/2.09 2.09/3.09 3.09/4.09 4.09/5.09 Hotel Reservation for Invited Speakers: Unless otherwise requested we shall reserve a single room for each invited speaker from the night of 31.08/1.09 to the night of 4th/5th. PROVISIONAL PROGRAMME (*) Invited Speaker Giuseppe Baldacchini ENEA Centro Ricerche Energia Frascati, Divisione Laser eAcceleratori, Frascati (Roma), Italy Optical Excitation and Relaxation in Active Colour Centres Tasoltan Basiev General Physics Institute of Russian Academy of Sciences, Moscow, Russia Progress in Tunable Colour Centre Lasers and their Applications Rene Beigang(*) & Ch.Graesser, S.Marzenell, R.Wallenstein University of Kaiserslautern, Fachbeich Physik, Kaiserslautern,Germany Generation of Tunable Ultrashort Light Pulses in the Mid Infrared Spectral Range Georges Boulon Universite Lyon 1, Laboratoire Physico-Chimie des Materiaux Luminescents, Lyon, France Nonlinear Single Crystal Fibers of Rare Earth-Doped Niobates: Growth by L.H.P.G., Spectroscopy and Second Harmonic Generation Martin Buoncristiani Christopher Newport University, Newport News, VA,USA Tunable Optical Fibre Lasers Bruce H. T. Chai University of Central Florida, Centre for Research and Education in Optics and Lasers, Orlando, FL, USA *** Colin D.Flint University of London, Birkbeck College, Department of Chemistry, Laser Laboratory, London, UK Up Conversion Processes in Er and Ho Systems Paul French Imperial College of Science, Technology and Medicine, Femtosecond Optics Group, The Blackett Laboratory, London, UK Novel Ultrafast Tunable Solid-State Lasers for Real-World Applications Including Medical Imaging James G. Fujimoto Massachusetts Institute of Technology, Research Laboratory of Electronics, Cambridge, MA, USA Optical Coherence Tomographic Imaging in Medicine Using Femtosecond Solid State Lasers Werner Gellerman University of Utah, Department of Physics, Salt Lake City, UT, USA Short Pulse Tunable Colour Centre Umberto M. Grassano Universita di Roma Tor Vergata, Dipartimento di Fisica, Roma, Italy Spectroscopy of Rare Earth Ions in Insulating Crystals and in Glasses Zdzis aw Jankiewicz(*) & M. Sk rczakowski Millitary Technical University, Institute of Optoelectronics, Warsaw, Poland Investigation of Simultaneous Laser Action in Nd:YAG and Cr: Forsterite Active Media Alexander A. Kaminskii(*) & H. Nishioka, K. Ueda, M. Tateno, W. Odajima, S. N. Bagayev, A. V. Butashin Institute of Crystallography ,Russian Academy of Sciences, Moscow, Russia Femtosecond Broadly Tunable(UV-Visible) Cerenkov-type SHG in Insulating Nonlinear Laser Crystals Czes aw Koepke N. Copernicus University, Institute of Physics, Toru , Poland Simple and Complex Schemes of the Excited State Absorption in Solid State Nikolai I. Koroteev M.V. Lomonosov Moscow State University International Laser Center, Moscow, Russia Linaco (LiNaCO3), a New Perspective Crystalline Material for Frequency Conversion and Tunable Optical Parametric Generation in UV...VIS William Krupke Lawrence Livermore Natl. Lab. , Laser Directorate, CA, USA A New Class of Diode-Pumped, Mid-IR, Broadly-Tunable Lasers Based on Divalent Transition Metals in Tetrahedral Coordination:Cr2+: ZnX (X=S,Se) Michal Malinowski Warsaw University of Technology ,Institute of Microelectronics and Optoelectronic, Warsaw, Poland Recent Advances in Dy3+ Doped Laser Materials Victor Mikhailov Belarus State Polytechnical Academy, The International Laser Center , Minsk, Belarus Ultrafast Dynamics of Excited States in Laser Crystals with Impurity Centres Richard Moncorge Universite de Lyon ,CNRS, Lyon, France Laser Crystals Based on (Ar) 3d2: Recent Spectroscopic Results Stephen A. Payne University of California, Lawrence Livermore National Laboratory, Livermore, CA, USA Conduction Band States and 5d-to-4f Laser Transition of Rare Earth Ion Dopants Vladimir Petricevic The City College, Physics Department, New York, USA Growth and Characterization of Cr4+ Doped Laser Crystals Renata Reisfeld The Hebrew University of Jerusalem, Dept. of Inorganic and Analytical Chemistry, Jerusalem, Israel Glass Lasers Tunable in the Visible Range as Slabs or Active Waveguides Witold Ryba-Romanowski Polish Academy of Sciences, Institute of Low Temperature and Structure Research, Wroc aw, Poland Analysis of Broad Band, Near Infrared Emission in ABCO4 and ABC3O7 Crystals (A=Sr, Ba; B=La, Gd; C=Al, Ga) Doped with Rare Earth and Transition Metals Alexander Ryskin All-Russian Scientific Center "S.I. Vavilov State Optical Institute", St. Petersburg, Russia Luminescence of Transition-Metal Ions in II-IV Crystals Boris K. Sevastyanov Institute of Crystallography, Russian Academy of Sciences,Moscow, Russia The Spectroscopy of Excited States of Dopant Ions in Laser Crystals A. Shkadarevich Research and Development Centre "LEMT",Minsk, Belarus Solid State Lasers for Medical Applications Boris S. Tsukerblat(*)1 & S. Ostrovskii2, A. Palii2, L. Kuluyk1,S. Popov1 Academy of Sciences of Moldova, Institute of Applied Physics1, Institute of Chemistry2, Kishinev, Moldova Pseudo Jahn-Teller Model of the Luminescence Spectra of Cr (III) Ion in Crystals Andrzej Suchocki(*)& A. Kaminska, M.D. Volnyansky, M.P.Dergachev, V. Yu. Ivanov, A.Yu. Kudzin, T.V. Svets Polish Academy of Sciences, Institute of Physics, Warsaw, Poland Polarized fluorescence spectra of lithium heptagermanate crystals doped with Cr3+ Alexander Voitovich Academy of Sciences, Institute of Molecular and Atomic Physics,Minsk, Belarus F3+ Colour Centres in Lithium Fluoride: Production, Spectral and Lasing Characteristics Heinz P. Weber University of Bern, Institute of Applied Physics, Bern,Switzerland Tunability of 2 Micron Tm-Ho Fiber Laser Instruction for the Abstracts Preparation Please type abstracts on one page of A4 paper (21cm 29.7cm) using Times font, 12 point, line spacing exactly 15 point (1.25 line) according to this plan. The heading should start 4 cm below top of the page and the text and the text and all footnotes should finish 3 cm above the bottom of the page. Allow margins of 3 cm on the left and 3 cm on the right. Indent the new paragraphs 0.5 cm. M E A L S Participants may obtain breakfast either at their Hotels or at numerous coffee bars and fast-food outlets in the town. Lunch in the Institute dinning room is included in the Registration fee. There is a first class Restaurant ("WODNIK") a few minutes walk from the Conference Centre where lunch will cost in the region of 10 USD. There are many bars and restaurants in the town centre near the hotels. A simple dinner may be had for as little as 5 USD. Top quality Restaurants charge in the region of 15 USD. S O C I A L P R O G R A M M E There will be an evening reception on 31 August. On 1 September evening there will be a typically Polish beer and sausage evening. On 2 September afternoon we are arranging a boat trip along the Odra river starting from near the Conference Centre. On 3 September a concert of baroque music performed by the Altri Stromenti group and afterwards the Conference Dinner are planned. On 4 September afternoon there will be an excursion to the "Ksiaz" castle* situated near the Walbrzych city (about 80 km from Wroclaw). ------ Forwarded message ends here ------ >From polowin@hyper.hyper.com Thu May 23 15:29 EDT 1996 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.7.5/950822.1) id PAA01759; Thu, 23 May 1996 15:29:02 -0400 (EDT) Received: from hyper.hyper.com (hyper.hyper.com [204.50.97.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id PAA25212; Thu, 23 May 1996 15:37:28 -0400 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:chemistry@www.ccl.net id AA26587; Thu, 23 May 96 15:37:26 -0400 Date: Thu, 23 May 96 15:37:26 -0400 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9605231937.AA26587@hyper.hyper.com> To: Sabbir Ahmed , chemistry@www.ccl.net Subject: Re: Conformational analysis on cyclic structures Content-Type: text Content-Length: 876 Status: RO > From: Sabbir Ahmed > Date: Thu, 23 May 1996 16:03:12 GMT0BST > > We are interested in carrying out conformational analysis on cyclic > structures, however, I cannot seem to find any software (e.g Chem-X > PC version) to do anything of thekind - unless you do a manual > 'search'. Can anyone help, I will try and summaries any replies. The Conformational Search module of ChemPlus can search cyclic structures, using the "torsional flexing" motion of I. Kolossvary and W.C. Guida (_J. Comput. Chem._ *14*, 691 (1993)). It works in conjunction with HyperChem. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com WWW: http://www.hyper.com/ >From owner-chemistry@ccl.net Wed May 22 18:38 EDT 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id SAA20645; Wed, 22 May 1996 18:38:27 -0400 (EDT) Received: from mail.wesleyan.edu for ravishan@mail.wesleyan.edu by bedrock.ccl.net (8.7.5/950822.1) id SAA05111; Wed, 22 May 1996 18:38:27 -0400 (EDT) Received: from mdtc.wesleyan.edu (ppp6.subnet252.wesleyan.edu [129.133.252.106]) by mail.wesleyan.edu (8.7.4/8.7.3) with SMTP id SAA27190 for ; Wed, 22 May 1996 18:38:20 -0400 (EDT) Message-Id: <2.2.32.19960522223609.006b8d40@mail.wesleyan.edu> X-Request-Do: Resolve X-Sender: ravishan@mail.wesleyan.edu X-Mailer: Windows Eudora Pro Version 2.2 (32) Mime-Version: 1.0 Date: Wed, 22 May 1996 18:36:09 -0400 To: chemistry@ccl.net From: "G. Ravishanker" Subject: Biosym and Trajectory files Content-Type: text/plain; charset="us-ascii" Content-Length: 226 Status: RO Hi All I am curious to know if there are public domain or Biosym supplied tools to convert CHARMM DCD files or Amber cor files so that the trajectory can be viewed using insightII software. Thanks in advance. Ravi From polowin@hyper.hyper.com Thu May 23 15:52:59 1996 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.7.5/950822.1) id PAA01759; Thu, 23 May 1996 15:29:02 -0400 (EDT) Received: from hyper.hyper.com (hyper.hyper.com [204.50.97.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id PAA25212; Thu, 23 May 1996 15:37:28 -0400 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:chemistry@www.ccl.net id AA26587; Thu, 23 May 96 15:37:26 -0400 Date: Thu, 23 May 96 15:37:26 -0400 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9605231937.AA26587@hyper.hyper.com> To: Sabbir Ahmed , chemistry@www.ccl.net Subject: Re: Conformational analysis on cyclic structures > From: Sabbir Ahmed > Date: Thu, 23 May 1996 16:03:12 GMT0BST > > We are interested in carrying out conformational analysis on cyclic > structures, however, I cannot seem to find any software (e.g Chem-X > PC version) to do anything of thekind - unless you do a manual > 'search'. Can anyone help, I will try and summaries any replies. The Conformational Search module of ChemPlus can search cyclic structures, using the "torsional flexing" motion of I. Kolossvary and W.C. Guida (_J. Comput. Chem._ *14*, 691 (1993)). It works in conjunction with HyperChem. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com WWW: http://www.hyper.com/ From owner-chemistry@ccl.net Thu May 23 17:49:15 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id RAA02987; Thu, 23 May 1996 17:08:31 -0400 (EDT) Received: from kodakr.kodak.com for lrbu00@xd88.kodak.com by bedrock.ccl.net (8.7.5/950822.1) id RAA16282; Thu, 23 May 1996 17:08:31 -0400 (EDT) From: Received: from euler.kodak.com by kodakr.kodak.com with SMTP id AA29279 (5.67b/IDA-1.5 for <@kodakr.kodak.com:chemistry@ccl.net>); Thu, 23 May 1996 17:00:57 -0400 Received: from xd88.kodak.com by euler.kodak.com via SMTP (940816.SGI.8.6.9/940406.SGI) id RAA10729; Thu, 23 May 1996 17:07:59 -0400 Received: by xd88.kodak.com (AIX 3.2/UCB 5.64/4.03) id AA16061; Thu, 23 May 1996 17:07:58 -0400 Date: Thu, 23 May 1996 17:07:58 -0400 Message-Id: <9605231707.ZM13243@xd88.kodak.com> X-Mailer: Z-Mail (3.0.0 15dec93) To: chemistry@ccl.net Subject: Inkjet/Thermal printers Cc: McKelvey@kodakr.kodak.com Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Netters: Fancy this question coming from a leading company in imaging, BUT, can anyone point me towards a discussion of the various HP, Epson, and Tektronix printers, particularly discussions on color reproduction, speed, Post-Script compatibility and the like. I will be glad to post the replies. Thanks! Best regards, John -- John M. McKelvey email: mckelvey@Kodak.COM Computational Science Laboratory phone: (716) 477-3335 2nd Floor, Bldg 83, RL Eastman Kodak Company Rochester, NY 14650-2216 -- From decker@jcvsparc.chem.ualberta.ca Thu May 23 18:08:09 1996 Received: from bock.ucs.ualberta.ca for decker@jcvsparc.chem.ualberta.ca by www.ccl.net (8.7.5/950822.1) id RAA03219; Thu, 23 May 1996 17:48:03 -0400 (EDT) Received: from jcvsparc.chem.ualberta.ca by bock.ucs.ualberta.ca with ESMTP (8.6.5/UA3.0.0June95) id PAA13177 for ; Thu, 23 May 1996 15:48:02 -0600 Received: (from decker@localhost) by jcvsparc.chem.ualberta.ca (8.6.9/8.6.9) id QAA26789 for chemistry@www.ccl.net; Thu, 23 May 1996 16:19:33 -0600 Date: Thu, 23 May 1996 16:19:33 -0600 From: Stephen Decker Message-Id: <199605232219.QAA26789@jcvsparc.chem.ualberta.ca> To: chemistry@www.ccl.net Subject: MolDen Problems Hello all, I am trying to view the molecular orbitals (frontier ones mainly) of a fairly large system (22 atoms, 346 basis functions) using MolDen. I'm using a gaussian92 output file as input for MolDen, however when I try to start MolDen I get an error message stating "Exceeding MaxNum of Orbitals!", and then I can't access the Dens. Mode button in order to view the MOs. Has anyone encountered a similar problem when using MolDen? Is it possible to override this limiting 'Maximum Number of MOs', and if so how do I go about doing that? Or do I have to change my gaussian92 output file? Any help would be greatly appreciated. I will summarize if there is enough interest. Stephen Decker Dept. of Chemistry, Univ. of Alberta, Edmonton, Canada, decker@jcvsparc.chem.ualberta.ca