From toukie@zui.unizh.ch Fri Jun 28 11:57:03 1996 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.7.5/950822.1) id LAA07656; Fri, 28 Jun 1996 11:28:23 -0400 (EDT) Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA03234; Fri, 28 Jun 96 17:27:21 +0200 X-Nupop-Charset: Swiss Date: Fri, 28 Jun 1996 17:28:23 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <62903.toukie@zui.unizh.ch> To: chemistry@www.ccl.net Subject: Simulating IR spectra w/ MOPAC Dear Colleagues; I am given to understand it is possible to simulate or approximate and IR spectrum using output obtainable from the programme MOPAC. I would like to very roughly predict some peaks in IR spectra of some compounds of interest. Can anyone provide me with step-by-step instructions on how to go about simulating an IR spectrum using MOPAC? I have considerable experience with MOPAC for other calculations, but not for IR simulation. Thanks in advance to all responders. Sincerely, (Dr.) S. Shapiro Institut fuer orale Mikrobiologie und allgemeine Immunologie Zentrum fuer Zahn-, Mund- und Kieferheilkunde der Universitaet Zuerich Plattenstrasse 11 Postfach CH-8028 Zuerich 7 Switzerland Internet: toukie@zui.unizh.ch FAX-nr: ( ... + 1) 26156'83 From CHARLESG@mdli.com Fri Jun 28 12:56:40 1996 Received: from nomad.holonet.net for CHARLESG@mdli.com by www.ccl.net (8.7.5/950822.1) id LAA07634; Fri, 28 Jun 1996 11:25:19 -0400 (EDT) From: Received: from jubal.mdli.com by nomad.holonet.net (CHARLESG@mdli.com) id IAA06322; Fri, 28 Jun 1996 08:14:38 -0700 Received: from gimli.mdli.com by jubal.mdli.com (8.7.3/BCH1.0) id PAA197894; Fri, 28 Jun 1996 15:02:45 GMT Received: from mdli.com by mdli.com (PMDF V4.3-10 #6626) id <01I6FOK8OGQKHSIZQ9@mdli.com>; Fri, 28 Jun 1996 08:14:32 -0800 (PST) Date: Fri, 28 Jun 1996 08:14:32 -0800 (PST) Subject: NCIS96 Program and Registration Form To: chemistry@www.ccl.net Message-id: <01I6FOK8OQDQHSIZQ9@mdli.com> X-VMS-To: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT ----------------------------------------- NCIS96 National Chemical Information Symposium July 14-18, 1996, College of Charleston, Lightsey Conference Center Charleston, South Carolina NCIS96 Sponsored by the Chemical Information Division of the American Chemical Society Hear presentations from leaders in the field of Chemical Information. Discuss new developments. Learn about the latest software and hardware developments. How is the information industry changing? NCIS96, or the National Chemical Information Symposium, is a symposium designed to bring together information specialists from industry and academia as well as graduate students and end-users. The changing roles that each of these individuals plays in chemical information will be a primary theme of the symposium. One objective of the symposium will be to provide a basic forum for the free exchange of ideas. What better way to learn of other people's experiences than to learn it from them first-hand. To best achieve this exchange, various technical programs as well as social events have been planned. NCIS PROGRAM Sunday, July 14, 1996 Noon to 6:00pm Registration Lightsey Conference Center 6:30pm to 10:30pm Reception Lightsey Conference Center Monday Morning, 15 July, 1996 Welcoming Remarks: Charles E. Gragg (MDL), conference chair Dorinda Harmon, local conference coordinator Keynote speaker: Bob Buntrock (Buntrock Associates, Inc.): "Disintermediation: Total and Certain, or Partial and Evolutionary?" Chemical Structural Conventions R. J. Feldmann, G. W. A. Milne, T. Ferrin (NIH, UCSF): "The Molecule as an Object" Charles Gragg: "Chemical Structural Guidelines Make Chemistry Easy" Al Gushurst, David Hughes (MDL): tba Rudi Potenzone, Lisa Staggenborg (CAS): tba Monday Afternoon, 15 July, 1996 Vendor Exhibition, Poster Session and Buffet Luncheon Monday Evening, 15 July, 1996 Excursion to Folly Beach County Park and Fish Fry Tuesday Morning, 16 July, 1996 Combinatorial Chemistry - The Basics Wendy Warr (Wendy Warr & Associates): "Combinatorial Chemistry and Molecular Diversity: A Review" Dean Goddette, Dick Cramer, Bob Clark (Tripos): "INTRODUCTION TO DIVERSITY" Keith Harrington (Synopsys): "Recent Advances in Combinatorial Chemistry Information Management Systems" Nikolai Kopolev, Matt Clark (ISI): "Citation Analysis of Chemical Reactions" Peter Gund (MDL): "Informatics, Computation and Simulation in Combinatorial Chemistry and High Throughput Screening" Kathy Barboriak, Rob Wilgus (Glaxo Wellcome): "Chemical Information Challenges of Combinatorial Chemistry" Tuesday Afternoon, 16 July, 1996 Special Interest Groups (SIGS) Macintosh - John Kloss Windows 95 - Charles E. Gragg Tuesday Evening, July 16, 1996 Lecture on Mobile Chemical Computing: "You CAN Take It With You!" Wednesday Morning, 17 July, 1996 Internet Chemical Information Eugene Garfield (The Scientist): "Uses of the Internet" Steven Bachrach (Northern Illinois U.): "Chemical Information on the Internet" F. Bartow Culp (Purdue U.): "A Mediated Internet Search" John Huffman (Indiana U.): "New Tools for Chemists on the Internet" Rich Lysakowski (Optimize Technologies): "The R&D Team Computing/Electronic Notebooks Consortium - the Internet Findings" Wednesday Afternoon, 17 July, 1996 Internet Workshops on Basic HTML - Allen Richon (Network Science Corp.) Wednesday Evening banquet, Francis Marion Hotel Ballroom Sidney Harris, scientific cartoonist, banquet speaker Thursday Morning, 18 July, 1996 Chemical Information Partnerships Frank Brown (Glaxo Wellcome): "Collaboration between Glaxo Wellcome and Oxford Molecular" Barbara Hurwitz (Hurwitz Associates), Betsy Schlueter (Bayer): "Cross Vendor Patent Searching" Sheila Ash (Tripos): "THE MDL-TRIPOS COLLABORATION: ITS VALUE TO YOU." Janusz Wisniewski (Beilstein): "NETFIRE(tm): Successfully Linking the World Wide Web with a Chemical In-house Database System" Rich Hong (Hawk Scientific): "Chemical Structure Interchange: A Foundation for Information Partnerships" Allen Richon (Network Science Corp.): "Publishing Chemical Information: Revolution or Evolution?" The Symposium registration fee includes the Symposium Reception, all technical sessions, the (optional) Internet hands-on workshop, instructional materials, coffee breaks, the Monday evening Fish Fry at Folly Beach, and the Wednesday evening Symposium Banquet. Guest registration will include the Monday evening Fish Fry at Folly Beach and the Wednesday evening Banquet only. Guest registrations must accompany a Symposium registration. Substitutions or name changes may be made at any time prior to the conference without penalty. Payment may be made by check, MADE PAYABLE TO: COLLEGE OF CHARLESTON, or VISA, or Master Card, or American Express. Please do not send cash. All checks must be made in U.S. Funds drawn on a U.S. Bank. If you reside outside the United States, please use an International or U.S. Postal Money Order. A Symposium confirmation letter will be mailed within 10 days of receiving the registration. Refunds, less a $45 handling fee, will be issued only for registrations canceled in writing and received by July 9, 1996. Residence Hall Room Package Includes: Sunday noon check-in through check-out Thursday noon in the College of Charleston's St. Philip Residence Hall. Rooms are suite-type configurations with shared bathroom facilities within the suite. Additional nights can be purchased on a per night basis at $24/person per night, double occupancy; or $33/person per night, single occupancy. Additional rooms will be available for early arrivals and late stays and may be paid upon arrival. Linens are available for $20, and this cost in included unless otherwise specified. Meal Package Includes: Monday (7/15) Tuesday (7/16) Wednesday (7/17) Thursday (7/18) [B] [L] [B] [L] [D] [B] [L] [B] [L] [B]=Breakfast [L]=Lunch [D]=Dinner NCIS National Chemical Information Symposium July 14-18, 1996 Registration Form PART ONE: Name ____________________________________________________________ Affiliation _____________________________________________________ Business Address:(or address to which all correspondence should be sent) Street __________________________________________________________ City ________________________ State ________Country_____________ Zip/Post code _____________ Day Phone _______________________ Fax Number __________________ E-Mail Address(es) ______________________________________________ Guest Name(s) ___________________________________________________ PART TWO: (Registration Fee includes Excursion and Banquet) Before June 14 After June 14 Registration Fee, CINF Division Member $195 $215 ______ Registration Fee, ACS Member $205 $225 ______ Registration Fee, non-ACS Member $220 $245 ______ Registration Fee, Student Discount (ID required) $50 $70 ______ One-Day Reg. Fee (fees listed are per day) $85 $90 ______ [please specify day(s)] __________________________________________ Guest Registration* (*includes Excursion & Banquet only) $50 $55 ______ Excursion only [adult] $20 $20 ______ [children under 12] free free ______ TOTAL REGISTRATION/GUEST/EXCURSION PART TWO: ______ PART THREE: Room and Meal Options # of People Price Total Single Room/Meal Package/Linens # _________ x $197 ______ Double Room**/Meal Package/Linens # _________ x $161 ______ Meal Package # _________ x $45 ______ **Double room rate based on per person rate Parking in "T" Lot (1 block from conference $10 ______ center and dorm) TOTAL HOUSING/MEALS/LINENS/PARKING PART THREE: ______ TOTAL OF PARTS TWO AND THREE: ______ Method of Payment:[ ]Check [ ]MoneyOrder [ ]Visa [ ]MasterCard [ ]Amex Card number:_______________________________ Expiration date:__________ Signature:____________________________________________________________ Roommate requested :__________________________________________________ [ ] Non-smoker [ ] Smoker [ ] Male [ ] Female I have special dietary needs:(attach needs) __________________________ I have special mobility requirements:(attach requirements)____________ Return to: NCIS96 Lightsey Conference Center College of Charleston Charleston, SC 29424-0001 After June 14, registration can only be accepted via fax. Please call first to ensure space is available. Phone (803) 953-5822 or Fax (803) 953-1454 [Off-site Housing] Francis Marion Hotel (800) 433-3733 $72/person/night (+tax) A block of rooms with reduced overnight rates has been reserved for conference participants. For reservations, please call the Francis Marion Hotel directly. Please call by July 1st, and identify yourself as a participant of NCIS. These group rates will be available two days before and two days after the conference also. Pre and post convention rooms will be confirmed on a space available basis only, except when provisions have been made in advance. [Transportation] Charleston International Airport is served by AirSouth, USAir, Continental, United Express, Midway, and Delta commuter services. Transportation to and from the airport can be scheduled IN ADVANCE by calling LowCountry Limosine at 1-800-222-4771. The one-way fare is $7.00 per person. NCIS PROGRAM COMMITTEE Charles E. Gragg Jacqueline Macia MDL Information Systems, Inc. MDL Information Systems, Inc. 1 Sylvan Way, Suite 120 1 Sylvan Way, Suite 120 Parsippany, NJ 07054-3805 Parsippany, NJ 07054-3805 (201)540-9090 (201)540-9090 Fax: (201)540-0236 Fax: (201)540-0236 E-mail: charlesg@mdli.com E-mail: jacqueline@mdli.com John Kloss Dorinda Harmon Bristol-Myers Squibb Special Projects Coordinator P.O. Box 4000 Lightsey Conference Center Princeton, NJ 08543-4000 160 Calhoun Street (609)252-5284 Charleston, SC 29424-0001 Fax: (609)252-6280 (803)953-5822 E-mail: kloss@bms.com Fax: (803)953-1454 E-mail: harmond@cofc.edu From xiang@auriga.rose.brandeis.edu Fri Jun 28 12:57:03 1996 Received: from auriga.rose.brandeis.edu for xiang@auriga.rose.brandeis.edu by www.ccl.net (8.7.5/950822.1) id MAA07946; Fri, 28 Jun 1996 12:32:10 -0400 (EDT) Received: by auriga.rose.brandeis.edu (5.57/Ultrix3.0-C) id AA06174; Fri, 28 Jun 96 12:32:06 -0400 Date: Fri, 28 Jun 96 12:32:06 -0400 From: xiang@auriga.rose.brandeis.edu (Phil Xiang) Message-Id: <9606281632.AA06174@auriga.rose.brandeis.edu> To: chemistry@www.ccl.net Subject: CCL:bioinformatics group? Dear CCLers: Does any body know if there is an internet discussion group for bioinformatics? Phil Xiang Brandeis University From owner-chemistry@ccl.net Fri Jun 28 13:10:33 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id MAA07895; Fri, 28 Jun 1996 12:22:36 -0400 (EDT) Received: from [128.146.36.175] for griffin@ccl.net by bedrock.ccl.net (8.7.5/950822.1) id MAA01520; Fri, 28 Jun 1996 12:22:33 -0400 (EDT) Date: Fri, 28 Jun 1996 12:22:33 -0400 (EDT) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: griffin@ccl.net (Lisa Griffin) Subject: Chemistry Conference 3rd Annual RANDOM & RATIONAL Drug Discovery Via Combinatorial Chemistry & Structure-Based Design This year's groundbreaking meeting for the first time features the presentation of integrated combinatorial and structure-based methods of drug discovery. The increasing convergence of these techniques may herald a new leap in efficiency as they are combined to more quickly generate and optimize lead compounds. A Uniquely Diverse, Novel And Interdisciplinary Symposium Designed For The Pharmaceutical Chemist Oct. 3-4, 1996 To Register Call: Hotel President Wilson 212-302-1800 (USA) Geneva, Switzerland info@srinstitute.com From thchema@vax.ox.ac.uk Fri Jun 28 13:21:57 1996 Received: from oxmail3.ox.ac.uk for thchema@vax.ox.ac.uk by www.ccl.net (8.7.5/950822.1) id MAA07851; Fri, 28 Jun 1996 12:15:39 -0400 (EDT) From: Received: from vax.ox.ac.uk (actually host vax) by oxmail3 with SMTP (PP); Fri, 28 Jun 1996 17:15:27 +0100 Received: by vax.ox.ac.uk (MX V4.2 VAX) id 2; Fri, 28 Jun 1996 17:15:22 +0100 Sender: thchema@vax.ox.ac.uk Date: Fri, 28 Jun 1996 17:15:21 +0100 To: CHEMISTRY@www.ccl.net Message-ID: <009A489D.D9B27672.2@vax.ox.ac.uk> Subject: Summer School COMPUTATIONAL CHEMISTRY SUMMER SCHOOL St Catharine's College Cambridge September 8-18 1996 The Lecturers will be Dr. R.D Amos (6 lectures) - The Self-Consistent Field Method Gradient Theory Prof. N.C. Handy (5) - Density Functional Theory Prof. P.J. Knowles (5) - Electron Correlation and Configuration Interaction Prof. L. Palmieri (4) - Potential Energy Surfaces for Spectroscopy and Dynamics Prof. M.A. Robb (4) - Excited States and Photochemistry Dr. A. Stone (3) - Accurate Calculations of Intermolecular Potentials. Each set of lectures will be concerned with the basic theory and its applications. There will be problems classes at which participants will solve problems set by the lecturers. The school staff will be present to help you. There will be an opportunity for participants to present a short paper on their work. Cost 595(pounds) includes all fees and full board and lodging Applications to attend the School can be sent by e-mail to PJGROUT@VAX.OX.AC.UK or by ordinary mail to Dr P.J. Grout, Physical and Theoretical Chemistry Laboratory, South Parks Road, Oxford, OX1 3QZ, UK. Dr Grout will be happy to supply any futher information that you require. (See also http://gmos.ch.cam.ac.uk/school.html)