From arichon@netsci.org Tue Feb 3 12:40:31 1998 Received: from www.netsci.org for arichon@netsci.org by www.ccl.net (8.8.3/950822.1) id LAA16976; Tue, 3 Feb 1998 11:23:19 -0500 (EST) Received: from [208.140.96.13] by www.netsci.org (Post.Office MTA v3.1.2 release (PO203-101c) ID# 0-0U10L2S100) with ESMTP id AAA19085; Tue, 3 Feb 1998 11:17:58 -0800 X-Sender: arichon@www.netsci.org (Unverified) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 3 Feb 1998 11:23:16 -0400 To: chemistry@www.ccl.net From: "Allen Richon" Subject: The 1998 Charleston Conference Cc: editors@netsci.org There are a limited number of spaces remaining for the 1998 Charleston Conference. If you are interested in attending, please send E-mail to editors@netsci.org. The 1998 Charleston Conference Innovative Techniques for New Lead Discovery and Development March 9-11, 1998 Wild Dunes Resort Isle of Palms, South Carolina Following the highly acclaimed 1997 Charleston Conference, Network Science Corporation is pleased to announce the distinguished speaker list for the 1998 conference. This unique annual meeting combines presentations by industry leaders and an informal atmosphere that affords the opportunity to interact with colleagues from all phases of research. Participants will explore the ways in which the industry is increasing the productivity of the discovery process. We hope you will join us at Wild Dunes. Sunday, March 8 8:00 PM: Conference Reception Monday, March 9 8:00 - 12:00: De Novo and Combinatorial Library Design Session Chair: Christine Humblet Senior Director, Biomolecular Structure and Drug Design, Parke-Davis Research, Warner Lambert Charles J. Eyermann Principal Scientist, ARIAD Pharmaceuticals Presentation: Computational Tools for Maximizing the Diversity and Druglike Character of Focused Libraries Irwin ("Tack") D. Kuntz University of California, San Francisco Presentation: Combinatorial Chemistry Calculations William Ripka Senior Vice President, Chemical Research, Corvas International, Inc. Presentation: A Novel Approach to Ligand Design Utilizing Distance Geometry and the 'Privileged Structure' Concept Michael L. Connolly Computer Consultant Presentation: Classifying Substrate-Binding Regions on Proteins by Shape 1:00 - 4:00: High Throughput Screening in ADME/Toxicology Session Chair: Kate Johnston Head, Biomolecular Research, Sphinx Pharmaceuticals, Eli Lilly Oliver Flint Principal Scientist, Bristol-Myers Squibb Presentation: High Throughput Toxicity Testing of Pharmaceuticals Jerome Hochman Research Fellow, Merck Research Laboratories Presentation: Application of Cell Culture Models to the Evaluation of Drug Absorption and Drug Metabolism Ping Yang Yeh Investigator, Drug Delivery, SmithKline Beecham Presentation: Combinatorial Screening Approaches for Selection of Development Candidates 6:30 - 7:30: Poster Session 7:30 PM: Dinner - Sponsored by Molecular Solutions, Inc. Tuesday, March 10 8:00 - 12:00: Natural Products as a Source for New Leads Session Chair: John Devlin President, MicroBotanica, Inc. John Beutler Special Expert, Laboratory of Drug Discovery Research and Development, NCI Presentation: Informatics, Early Dereplication, and Natural Products Donald Bierer Group Leader, Medicinal Chemistry, Shaman Pharmaceuticals, Inc. Presentation: Integrating Modern Science and Traditional Healing in the Drug Discovery Process John P. Devlin President, MicroBotanica, Inc Presentation: Biochemical Prospecting in the Peruvian Amazon: A Model of International Collaboration Wilhelm Stahl Hoechst Marion Roussel Presentation: Aspects of Automation in Natural Products Screening 1:00 - 4:00: Informatics Session Chair: Jonathan Greene Director, Technology Development, CombiChem, Inc. Carleton R. Sage Principal Scientist, Computational Sciences, MetaXen LLC Presentation: Beyond Potency and Selectivity: Prediction and Optimization of ADME Parameters Yvonne Martin Senior Project Leader, CAMD Project, Abbott Laboratories Presentation: Better and Better Strategies for Diversity Selection ... An Update on Abbott Work Webb Andrews Research Investigator, Glaxo Wellcome Research Institute Presentation: Use of Constrained Properties as a Basis for the Construction of Combinatorial Libraries 7:00 PM: Tapas Party - Sponsored by Network Science Corporation Wednesday, March 11 8:30 - 11:30: Gene-Based Drug Design Session Chair: Susan Burgess Vice President, Structural Bioinformatics, Inc. Leigh Anderson President and CSO, Large Scale Biology Corporation Presentation: Pharmaceutical Proteomics: Characterization of Disease Processes and Drug Mechanisms Through Gene Expression Effects Donald N. Halbert Director, Genomics and Molecular Biology, Abbott Laboratories Presentation: Genomics-Based Target Discovery: Expectations and Reality Rick Fine Chief Scientific Officer, Paradygm Technologies Presentation: Protein Surface-Feature Databases: An Approach to Understanding, Quantitating, and Comparing Proteins Within and Across Families Accommodations The Wild Dunes conference center, located near historic Charleston South Carolina, offers a variety of activities including 2 1/2 miles of private beach, two world class golf courses, several tennis courts, and a heated pool. For additional information about Wild Dunes, please visit their Website (http://www.wilddunes.com). Housing will be available beginning Saturday, March 7. To facilitate a lively exchange of ideas with colleagues in a casual setting, attendance at this meeting will be limited. Other Information Payments: The conference registration fee is $895 ($695, academic) which includes all breakfasts, lunches, refreshments, Sunday reception, Monday evening's dinner, and Tuesday's tapas party. Payments should be in the form of personal or company check made payable to Network Science Corporation (EIN: 57-1038302). About Network Science Network Science Corporation, a registered non-profit (501(c)3) organization, was founded in 1995 to assist in science education and career development within the pharmaceutical and biotechnology industries. Over the past two years, Network Science, in conjunction with a number of scientists from the chemical industry, has created a World-Wide Web site (http://www.netsci.org) which contains resources dedicated to educational and professional development. By carefully monitoring trends within the pharmaceutical industry, Network Science is positioned to organize and present targeted meetings which address topics of current interest to professionals within the industry. In addition, the company researches and publishes industry-wide surveys on topics such as spending and staffing trends, resource allocation, and technology development. Call For Poster Session Abstracts Attendees who wish to present a paper in the Poster Session should submit an abstract for approval by the Conference Organizing Committee. The presenter for the poster must be listed as its first author in the abstract, and each attendee is limited to one presentation in the Poster Session. Abstracts should be limited to one page, twelve point font and must contain: * The title of the presentation * The names, affiliations, and full contact information for each of the authors * The abstract. If structures are part of the abstract, please submit them separately as a ChemDraw or ISIS Draw formatted file. Please note: Only 10 posters will be accepted for presentation at this conference. If you would like to receive additional details about the meeting, please contact us at the address below. The 1998 Charleston Conference Registration Form Meeting and Housing Please Note: This form will reserve your space at the Charleston Conference. In order to guarantee your reservation, send your payment and registration form to Network Science at: Network Science Corporation 412 Carolina Blvd. Isle of Palms, SC 29451 Tel: (803)886-8775; Fax: (803)886-5924; E-mail: editors@netsci.org Name: Title: Department: Company: Address: City: State: Code: Country: Phone: Fax: Home Phone: E-mail address: Arrival Date (check in 4:00 p.m.) Departure Date (check out 11:00 a.m.) Do you need shuttle service from the airport to Wild Dunes (Fee: $35.00): Arrival Time: Number of people in your party: Dietary Restrictions: Registration fee: Commercial ($895) Academic ($695) Please note: All accommodations require a three night minimum stay. A deposit equal to one night's stay ($89/$109) is due with registration to secure your room reservation. All reservations should be made as early as possible in order to guarantee specific accommodations and group rates. Your advance deposit will be applied to your account or will be returned with 14 days notice should cancellation be necessary. Should you cancel less than 30 days before arrival, or fail to cancel a reservation, your one night's deposit will be forfeited. Please note that Wild Dunes is comprised of privately owned villas; therefore, bedding arrangements are not standardized as in hotels. Boardwalk suites are comprised of three or four bedrooms. If you wish to share a suite with colleagues, please include their names and affiliations. From aguado@jmlopez.fam.cie.uva.es Wed Feb 4 05:09:42 1998 Received: from jmlopez.fam.cie.uva.es for aguado@jmlopez.fam.cie.uva.es by www.ccl.net (8.8.3/950822.1) id EAA21206; Wed, 4 Feb 1998 04:50:18 -0500 (EST) Received: (from aguado@localhost) by jmlopez.fam.cie.uva.es (8.8.3/8.8.3) id LAA00272 for chemistry@www.ccl.net; Wed, 4 Feb 1998 11:00:55 +0100 Date: Wed, 4 Feb 1998 11:00:55 +0100 From: Andres Aguado Message-Id: <199802041000.LAA00272@jmlopez.fam.cie.uva.es> To: chemistry@www.ccl.net Subject: Polarizabilities of ions in crystals.. Dear All: I need to know if there is any experimental (or good theoretical) determination of the polarizability of ions in ionic crystals. Specifically, I would like to know the polarizabilities of the following anions: F- Cl- Br- I- O-- S-- Se-- Te-- and of the following cations: Li+ Na+ K+ Rb+ Cs+ Be++ Mg++ Ca++ Sr++ Ba++ in the stoichiometric crystals like LiCl or MgO (all possible combinations), and in the "nonstoichiometric" crystals like MgF_2 or Li_2O (also all the known combinations). I would like to know also the polarizabilities of these ions in the diatomic molecules. Any help will be very appreciated. Of course, I will make a summary of all the responses received. Thank in advance!! Andres Aguado aguado@jmlopez.fam.cie.uva.es http:\\jmlopez.fam.cie.uva.es~aguado From mhp02@holyrood.ed.ac.uk Wed Feb 4 12:09:46 1998 Received: from holyrood.ed.ac.uk for mhp02@holyrood.ed.ac.uk by www.ccl.net (8.8.3/950822.1) id LAA23099; Wed, 4 Feb 1998 11:17:59 -0500 (EST) Received: from localhost (mhp02@localhost) by holyrood.ed.ac.uk (8.8.7/8.8.7) with SMTP id QAA15639 for ; Wed, 4 Feb 1998 16:17:48 GMT Date: Wed, 4 Feb 1998 16:17:48 +0000 (GMT) From: "Alistair.Nelson" To: chemistry@www.ccl.net Subject: Possible problem ... Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am running GAMESS-UK and am doing MRDCI calculations on the rydberg states of ozone. The problem is that in the selection program there are negative values appearing, does anyone know what could be causing this? We are using a TZVP with 3s2p2d basis set. any help would be gratefully accepted Alistair Nelson Alistair.Nelson@ed.ac.uk From allouche@piimsdm11.univ-mrs.fr Wed Feb 4 12:29:28 1998 Received: from piimsdm11.univ-mrs.fr for allouche@piimsdm11.univ-mrs.fr by www.ccl.net (8.8.3/950822.1) id LAA23217; Wed, 4 Feb 1998 11:35:32 -0500 (EST) Received: from piimsdm11.univ-mrs.fr (localhost [127.0.0.1]) by piimsdm11.univ-mrs.fr (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id RAA29421 for ; Wed, 4 Feb 1998 17:53:50 +0100 Sender: allouche@piimsdm11.univ-mrs.fr Message-ID: <34D89D1E.41C6@piimsdm11.univ-mrs.fr> Date: Wed, 04 Feb 1998 17:53:50 +0100 From: Allouche Alain Organization: PIIM - UMR6633 X-Mailer: Mozilla 3.01SGoldC-SGI (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Al2O3 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi all CCLers, I need references about ab initio or DFT calculation on Al2O3 clusters (or similar ionic-covalent systems). The main problem is how to saturate the oxygen bonds. Thanks a lot in advance -- PPPPPPPP II II MM MM PP P II II MMM MMM PPPPPPPP II II MM M M MM _____ PP II II MM M MM | PP Ii II MM MM | | ALLOUCHE Alain | | PIIM - CNRS UMR 6633 | | Spectrometrie et Dynamique Moleculaire | | Campus Universitaire Saint Jerome | | Service 541 | | 13397 Marseille Cedex 20 - France | | | | Tel : (33) 4.91.28.85.76 | | Fax : (33) 4.91.63.65.10 | | allouche@piimsdm11.univ-mrs.fr / |_______________________________________/ From parthi@pegasus.arc.nasa.gov Wed Feb 4 15:09:47 1998 Received: from pegasus.arc.nasa.gov for parthi@pegasus.arc.nasa.gov by www.ccl.net (8.8.3/950822.1) id OAA23911; Wed, 4 Feb 1998 14:13:41 -0500 (EST) Received: (from parthi@localhost) by pegasus.arc.nasa.gov (8.8.7/8.8.5) id LAA03991 for chemistry@www.ccl.net; Wed, 4 Feb 1998 11:13:43 -0800 (PST) Date: Wed, 4 Feb 1998 11:13:43 -0800 (PST) From: "S. Parthiban" Message-Id: <199802041913.LAA03991@pegasus.arc.nasa.gov> To: chemistry@www.ccl.net Subject: Normal Coordinate Analysis Dear Netters: I need to perform Normal Coordinate Analysis from the force constants calculated using Gaussian94. I would appreciate if somebody can share their program or any pointer on the net would be helpful. Thank you Parthi From mas@impact1.qc.ag-berlin.mpg.de Wed Feb 4 16:09:49 1998 Received: from venus.qc.ag-berlin.mpg.de for mas@impact1.qc.ag-berlin.mpg.de by www.ccl.net (8.8.3/950822.1) id PAA24227; Wed, 4 Feb 1998 15:17:24 -0500 (EST) Received: from impact1.QC.AG-Berlin.MPG.DE by venus.qc.ag-berlin.mpg.de (AIX 3.2/UCB 5.64/4.03) id AA24435; Wed, 4 Feb 1998 21:17:25 +0100 Received: (from mas@localhost) by impact1.qc.ag-berlin.mpg.de (950413.SGI.8.6.12/950213.SGI.AUTOCF) id VAA29813 for chemistry@www.ccl.net; Wed, 4 Feb 1998 21:17:09 +0100 From: mas@impact1.qc.ag-berlin.mpg.de (Marek Sierka) Message-Id: <9802042117.ZM29811@impact1.qc.ag-berlin.mpg.de> Date: Wed, 4 Feb 1998 21:17:09 +0000 In-Reply-To: Allouche Alain "CCL:Al2O3" (Feb 4, 5:53pm) References: <34D89D1E.41C6@piimsdm11.univ-mrs.fr> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: Re: CCL:Al2O3 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Allouche, On Feb 4, 5:53pm, Allouche Alain wrote: > Subject: CCL:Al2O3 > Hi all CCLers, > I need references about ab initio or DFT calculation on Al2O3 clusters > (or similar ionic-covalent systems). The main problem is how to saturate > the oxygen bonds. > Thanks a lot in advance [...] >-- End of excerpt from Allouche Alain You'll find an excellent review on this topic in: J. Sauer, Chem. Rev., 1989, 89, 199. Regards, Marek Sierka -- Marek Sierka address: Zi. 306, Jaegerstr. 10-11, 10117 Berlin, Germany e-mail: * official mas@qc.ag-berlin.mpg.de * private nkjms@hotmail.com From robert@pauli.utmb.edu Wed Feb 4 17:09:49 1998 Received: from nmr.utmb.edu for robert@pauli.utmb.edu by www.ccl.net (8.8.3/950822.1) id RAA24874; Wed, 4 Feb 1998 17:08:18 -0500 (EST) Received: from pauli.utmb.edu (pauli.utmb.edu [129.109.73.25]) by nmr.utmb.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id PAA08255 for <@nmr.utmb.edu:chemistry@www.ccl.net>; Wed, 4 Feb 1998 15:52:22 -0600 Received: (from robert@localhost) by pauli.utmb.edu (950413.SUN.8.6.12/950213.SUN.AUTOCF) id PAA02183; Wed, 4 Feb 1998 15:35:55 -0600 From: "Robert Fraczkiewicz" Message-Id: <9802041535.ZM2181@pauli.utmb.edu> Date: Wed, 4 Feb 1998 15:35:55 -0600 In-Reply-To: "S. Parthiban" "CCL:G:Normal Coordinate Analysis" (Feb 4, 11:13am) References: <199802041913.LAA03991@pegasus.arc.nasa.gov> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: "S. Parthiban" Subject: Re: CCL:G:Normal Coordinate Analysis Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Feb 4, 11:13am, S. Parthiban wrote: > Subject: CCL:G:Normal Coordinate Analysis Parthi, RAMVIB can certainly do that. It can be freely downloaded from CCL archives: ftp://www.ccl.net/pub/chemistry/software/SGI/ramvib/ You can calculate frequencies, PEDs, eigenvectors, etc. from internal coordinate force constants and even refine scaling factors if you have experimental frequencies. Best regards, Robert Fraczkiewicz UT Medical Branch Galveston, TX > Dear Netters: > I need to perform Normal Coordinate Analysis from the force constants > calculated using Gaussian94. I would appreciate if somebody can share > their program or any pointer on the net would be helpful. > Thank you > Parthi >