From chemistry-request@ccl.net Mon Feb 23 14:57:58 2004 Received: from smtp3.es.uci.edu (smtp3.es.uci.edu [128.200.80.6]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1NJvvDf025015 for ; Mon, 23 Feb 2004 14:57:57 -0500 Received: from frenkel.ps.uci.edu (frenkel.ps.uci.edu [128.200.11.119]) by smtp3.es.uci.edu (8.12.8/8.12.8) with ESMTP id i1NJwUqb004370; Mon, 23 Feb 2004 11:58:30 -0800 Content-Type: text/plain; charset="us-ascii" From: wei Reply-To: weiz$at$mail.rochester.edu Organization: university of california at Irvine To: amber$at$scripps.edu, chemistry$at$ccl.net, help$at$gaussian.com Subject: help about partial charge Date: Mon, 23 Feb 2004 11:58:20 -0500 User-Agent: KMail/1.4.1 MIME-Version: 1.0 Message-Id: <200402231158.20688.wzhuang$at$uci.edu> X-NACS_ES-MailScanner: No viruses found X-Spam-Status: No, hits=0.7 required=7.0 tests=DATE_IN_PAST_03_06 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i1NJvwDf025021 Dear All: this is a vague question. I want to use gaussian to calculate the frequency of the amide I mode (CO stretching) of one residue in a small protein. and I want to treat the bath ( the left part of the protein and the solvent ) as partail charge distribution. now I need to decide how to determine the partial charges. The easiest choice,of course,is to use the parameters > from the force field. but then the problem comes that which force field should I choose.I got the impression that Amber is extremely good at this because the determination of amber partial charges are based on reproducing the electrostatic potential in the space,while other force field is not. I don't know if this impression is correct. can anybody give me some comments or refer me to some papers? Also, what are other methods of determining the partial charges ? ( I heard that mullikan is not very good, although I don't know why ) All the Best Wei Zhuang From chemistry-request@ccl.net Mon Feb 23 10:01:25 2004 Received: from uis-gumail-1.georgetown.edu (postoffice-1.georgetown.edu [141.161.1.18]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1NF1ODf017532 for ; Mon, 23 Feb 2004 10:01:24 -0500 Received: from imap.georgetown.edu (uis-gumail-5.georgetown.edu [141.161.88.141]) by uis-gumail-1.georgetown.edu (8.12.10/8.12.10) with ESMTP id i1NF2LlL001338; Mon, 23 Feb 2004 10:02:21 -0500 (EST) Received: from [141.161.233.105] by imap.georgetown.edu (mshttpd); Mon, 23 Feb 2004 10:02:21 -0500 From: Sivanesan Dakshanamurthy To: chemistry..at..ccl.net Cc: sd233..at..georgetown.edu Message-ID: Date: Mon, 23 Feb 2004 10:02:21 -0500 X-Mailer: iPlanet Messenger Express 5.2 HotFix 1.21 (built Sep 8 2003) MIME-Version: 1.0 Content-Language: en Subject: Protein-Protein docking X-Accept-Language: en Priority: normal Content-Type: text/plain; charset=us-ascii Content-Disposition: inline Content-Transfer-Encoding: 7bit X-GU-FilterVersion: 1.22 X-Scanned-By: MIMEDefang 2.36 X-Spam-Status: No, hits=0.9 required=7.0 tests=FROM_ENDS_IN_NUMS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear all: I am trying to do protein-protein docking between two different proteins. Could anybody point me out about the following: (Fairly, the electrostatic surface based method would do this), 1. what ware all the methods available 2. which is the best way to achieve this. 3. freely available programs I would appreciate your reply, Thanks in adavance, Siva D.Sivanesan, Ph.D. Dept. of Oncology, Lombardi Cancer Center (NCI Comprehensive Cancer Center), Georgetown University, DC 20057 Phone: 202-687-6338 From chemistry-request@ccl.net Sat Feb 21 01:32:37 2004 Received: from hellmouth4.gatech.edu (hellmouth4.gatech.edu [130.207.165.164]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1L6WbDf015604 for >ccl.net>; Sat, 21 Feb 2004 01:32:37 -0500 Received: from hellmouth4.gatech.edu (localhost [127.0.0.1]) by hellmouth4.gatech.edu (Postfix) with SMTP id 03FE3A613 for ; Sat, 21 Feb 2004 01:32:44 -0500 (EST) (envelope-from ok16=at=mail.gatech.edu) Received: from acmey.gatech.edu (acmey.prism.gatech.edu [130.207.171.27]) by hellmouth4.gatech.edu (Postfix) with ESMTP id 76818A6BD for ; Sat, 21 Feb 2004 01:32:43 -0500 (EST) (envelope-from ok16=at=mail.gatech.edu) Received: by acmey.gatech.edu (Postfix, from userid 11564) id 23ACC31F26; Sat, 21 Feb 2004 01:32:43 -0500 (EST) Received: from localhost (localhost [127.0.0.1]) by acmey.gatech.edu (Postfix) with ESMTP id 02921330FE for ; Sat, 21 Feb 2004 01:32:42 -0500 (EST) (envelope-from ok16=at=mail.gatech.edu) Date: Sat, 21 Feb 2004 01:32:42 -0500 (EST) From: Ohyun Kwon X-X-Sender: Reply-To: Tommy Ohyun Kwon To: Subject: ZINDO Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.9 required=7.0 tests=FROM_ENDS_IN_NUMS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear CCLers; I would like to know who is now taking care of ZINDO after Prof. Zerner. Thank you very much for your kind attention in advance. Best wishes, Tommy Ohyun Kwon, Ph.D School of Chemistry and Biochemistry Georgia Institute of Technology Atlanta Georgia, 30332 Email: ohyun.kwon=at=chemistry.gatech.edu From chemistry-request@ccl.net Sun Feb 22 22:43:36 2004 Received: from cmsrelay02.mx.net (cmsrelay02.mx.net [165.212.11.111]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i1N3hUDf023515 for ; Sun, 22 Feb 2004 22:43:30 -0500 Received: from uadvg128.cms.usa.net (165.212.11.128) by cmsoutbound.mx.net with SMTP; 23 Feb 2004 03:44:26 -0000 Received: from uwdvg017.cms.usa.net [165.212.8.17] by uadvg128.cms.usa.net (ASMTP/) via mtad (C8.MAIN.3.13N) with ESMTP id 006iBwDSZ0293M28; Mon, 23 Feb 2004 03:44:25 GMT X-USANET-Auth: 165.212.8.17 AUTO david.w.miller=at=stanfordalumni.org uwdvg017.cms.usa.net Received: from 68.35.4.106 [68.35.4.106] by uwdvg017.cms.usa.net (USANET web-mailer CM.0402.7.03); Mon, 23 Feb 2004 03:44:24 -0000 Date: Sun, 22 Feb 2004 20:44:24 -0700 From: David Miller To: Subject: CCL: ChemTK 3.0: new pricing X-Mailer: USANET web-mailer (CM.0402.7.03) Mime-Version: 1.0 Message-ID: <672iBwDSy3632S17.1077507864=at=uwdvg017.cms.usa.net> Content-Type: text/plain; charset=ISO-8859-1 X-Spam-Status: No, hits=2.6 required=7.0 tests=RCVD_IN_DYNABLOCK, RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Level: ** X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i1N3haDf023532 ChemTK version 3.0 is now available for download from: http://www.sageinformatics.com New features include: - Significant memory reduction in the storage of both user-defined attributes and molecular descriptors - Significant speed ups in substructure searching, opening and saving ChemTK files, loading attributes and making selections within the grids - Chi connectivity indices added as descriptor types - New structure redraw feature for SD files, for example to allow the conversion of files having 3D coordinates to files having 2D coordinates - New Euclidean based similarity measures added - Option to append user defined attributes to existing molecule files - Menu reorganization, including the addition of a File/Export item New pricing options include $249 commercial licenses and $99 academic licenses. For additional information please visit: http://www.sageinformatics.com/pricing.html Best Regards, David W. Miller, Ph.D. Sage Informatics LLC dmiller=at=sageinformatics.com ____________________________________________________________________ From chemistry-request@ccl.net Sun Feb 22 22:33:07 2004 Received: from sycorax.delfa.net (relay4.delfa.net [193.125.210.9]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1N3X4Df017537 for ; Sun, 22 Feb 2004 22:33:06 -0500 X-Envelope-To: Received: from dux.ru (dux.ru [193.125.210.65]) by sycorax.delfa.net (8.12.11/8.12.11/Sycorax.Delfa) with ESMTP id i1N1VOxv011342 for ; Mon, 23 Feb 2004 04:31:24 +0300 Received: from dux.ru (localhost [127.0.0.1]) by dux.ru (8.12.6/8.12.6) with ESMTP id i1N1VNIU078801 for ; Mon, 23 Feb 2004 04:31:23 +0300 (MSK) (envelope-from dima*at*xenon.spb.ru) Received: (from uucp@localhost) by dux.ru (8.12.6/8.12.1/Submit) with UUCP id i1N1VNYB078800 for chemistry*at*ccl.net; Mon, 23 Feb 2004 04:31:23 +0300 (MSK) (envelope-from dima*at*xenon.spb.ru) Received: from goblin ([192.168.5.1] helo=xenon.spb.ru ident=dima) by shadow with esmtp (Exim 3.35 #1 (Debian)) id 1Av4uM-0002b2-00; Mon, 23 Feb 2004 04:29:18 +0300 Message-ID: <4039576D.1010508*at*xenon.spb.ru> Date: Mon, 23 Feb 2004 04:29:17 +0300 From: Dmitry Rozmanov User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.5) Gecko/20031107 Debian/1.5-3 X-Accept-Language: ru, en MIME-Version: 1.0 To: GAMESS , CCL Subject: problems with geometry optimization in GAMESS Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.3 required=7.0 tests=UPPERCASE_25_50 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear Colleagues, When doing the geometry optimization in GAMESS with PCM or EFRAG solvent models I somtimes get a warning and an error I do not understand fully. the Warning is: ----------------------------------------------------------------------- MAXIMUM GRADIENT = 0.0056322 RMS GRADIENT = 0.0015673 HESSIAN UPDATED USING THE BFGS FORMULA WARNING! HEREDITARY POSITIVE DEFINITENESS ENDANGERED LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -2.359644 *** THIS MODE HAS AN INCORRECT CURVATURE *** THE COMPONENTS OF THIS MODE FOLLOWS: 0.026670 0.061379 0.028994 0.024042 0.016821 ----------------------------------------------------------------------- and the error is: ----------------------------------------------------------------------- MAXIMUM GRADIENT = 0.0056247 RMS GRADIENT = 0.0015198 HESSIAN UPDATED USING THE BFGS FORMULA ERROR! NOT 5 OR 6 TR MODES ----------------------------------------------------------------------- After the error I can restart the calculation using the last coordinates and it goes ok until the next error of this king or till a success. I Cannot say what negative effect "INCORRECT CURVATURE" does though. So, what do these things mean? And what should and can I do about them? I have to restart my calculations 3-4 times to locate a stationary poing because of this error. This cannot be right after all. I get these messages with both summer and december 2003 GAMESS (US) compiled with IFC 7.1. Thank you in advance. Best wishes. ---Dmitry Rozmanov. From chemistry-request@ccl.net Mon Feb 23 04:39:26 2004 Received: from mailserver.unimi.it (mailserver.unimi.it [159.149.10.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1N9dNDf026352 for ; Mon, 23 Feb 2004 04:39:24 -0500 Received: from smtp.unimi.it (smtp.unimi.it [159.149.10.3]) by mailserver.unimi.it (iPlanet Messaging Server 5.2 Patch 1 (built Aug 19 2002)) with ESMTP id <0HTJ00I106V9WR-.at.-mailserver.unimi.it> for chemistry-.at.-ccl.net; Mon, 23 Feb 2004 10:40:22 +0100 (MET) Received: from villa (villa.farma.unimi.it [159.149.79.66]) by smtp.unimi.it (iPlanet Messaging Server 5.1 (built May 7 2001)) with SMTP id <0HTJ004EQ6V8QN-.at.-smtp.unimi.it> for chemistry-.at.-ccl.net; Mon, 23 Feb 2004 10:40:21 +0100 (MET) Date: Mon, 23 Feb 2004 10:47:39 +0100 From: Giulio Vistoli Subject: Re: CCL:questions about docking software To: jz7-.at.-duke.edu, chemistry-.at.-ccl.net Message-id: <003401c3f9f2$1344e570$424f959f@villa> MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 X-Mailer: Microsoft Outlook Express 6.00.2800.1158 Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 7BIT X-Priority: 3 X-MSMail-priority: Normal References: <018d01c3f7c5$c7987020$e8ed0398-.at.-myduke.lib.duke.edu> X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net For DNA-protein docking I can suggest our ESCHER-NG program (www.ddl.unimi.it). It is a specific version of the ESCHER program to tackle the DNA-protein docking also implementing parallel calculations. Best regards Giulio Vistoli _________________________ Giulio Vistoli Istituto di Chimica Farmaceutica e Tossicologica Viale Abruzzi, 42 I-20131 Milano Italia Tel. +39-02-50317545 Fax +39-02-50317565 giulio.vistoli-.at.-unimi.it http://www.ddl.unimi.it From chemistry-request@ccl.net Sat Feb 21 00:36:26 2004 Received: from adrik.bchs.uh.edu (Adrik.BCHS.UH.EDU [129.7.238.220]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1L5aPDf012196 for ; Sat, 21 Feb 2004 00:36:25 -0500 Received: from adrik.bchs.uh.edu (localhost [127.0.0.1]) by adrik.bchs.uh.edu (8.12.10/8.12.10) with ESMTP id i1L4oqUi19831357 for ; Sat, 21 Feb 2004 04:50:52 GMT Received: from localhost (jebalunode@localhost) by adrik.bchs.uh.edu (8.12.10/8.12.5/Submit) with ESMTP id i1L4opfI19818417 for ; Fri, 20 Feb 2004 23:50:52 -0500 (CST) Date: Fri, 20 Feb 2004 23:50:51 -0500 From: Jerry Ebalunode To: chemistry.-at-.ccl.net Subject: timeseries for volume a macromolecule's cavity Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi all, I would like to analyze the calculated the volume of a protein's cavity(s) buried or partially exposed as a function time for an entire trajectory data collected from molecular dynamics simulation. There are quite a few good tools available to calculate the volume for individual protein conformations such as PASS or CASTp or CCP4's VOLUME utility. However these tools are not practical for calculating 100's protein configuaration from MD data. Has any one come across any programs or toolkits that could be used for perfoming this task within a reasonable time. Thanks in advance for any suggestions or help in solving this problem. -- Cheers, Jerry Ebalunode Graduate Research Assistant RM 402F Houston Science Center Phone: 713-743-8367 Dept. of Biology and Biochemistry University of Houston 4800 Calhoun Road Houston, TX 77204 From chemistry-request@ccl.net Sat Feb 21 03:59:08 2004 Received: from albert.unito.it (albert.unito.it [130.192.119.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1L8x7Df017813 for ; Sat, 21 Feb 2004 03:59:08 -0500 Received: (from root@localhost) by albert.unito.it (8.12.9/8.12.9-PostNaja) id i1L8xwUA012789; Sat, 21 Feb 2004 09:59:58 +0100 Received: from unito.it (chpc28.ch.unito.it [130.192.118.37]) by albert.unito.it (8.12.9/8.12.9-PostNaja) with ESMTP id i1L8xvCd012732; Sat, 21 Feb 2004 09:59:58 +0100 Message-ID: <40371E1F.46257114.-at-.unito.it> Date: Sat, 21 Feb 2004 10:00:15 +0100 From: MSSC Organization: Dip. Chimica IFM X-Mailer: Mozilla 4.79 [en] (Windows NT 5.0; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry.-at-.ccl.net Subject: Local correlation methods: From molecules to crystals Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-scanner: scanned by Inflex 1.0.12.3 X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Local correlation methods: From molecules to crystals Torino, September 9-11, 2004 WORKSHOP ANNOUNCEMENT Local Correlation techniques permit the accurate and efficient evaluation of post-HF correlation corrections in large molecules. Their adaptation forthe solution of the same problem in non-conducting periodic systems is straightforward in principle but technically demanding. Implementation of local-MP2, the simplest form of post-HF ab initio scheme, in connection with the CRYSTAL program (CRYSCOR project) is currently at an advanced stage, as the result of the collaboration between the Theoretical Chemistry Group of the Torino University and scientists from different Institutions (M. Sch|tz, C. Zicovich). In order to analyze the present stage of CRYSCOR, to discuss computational strategies, to suggest new developments, to propose applications and to promote new collaborations in this area of research, the Torino group is organizing a 3-day workshop with the participation, on invitation, of some eminent scientists. The title of the Workshop is: Local correlation methods: From molecules to crystals ; it will take place in Torino, Italy on September 9-11, 2004. More detailed information, and a Declaration of interest form are found at http://www.theochem.unito.it/workshop04 Theoretical Chemistry Group University of Torino mssc.-at-.unito.it _____________________________________________________________________ For your security, this mail has been scanned and protected by Inflex From chemistry-request@ccl.net Fri Feb 13 12:23:06 2004 Received: from BMBAXP.leeds.ac.uk (bmbaxp.leeds.ac.uk [129.11.206.201]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i1DHN53T019001 for ; Fri, 13 Feb 2004 12:23:05 -0500 Received: from bmbpcu32.leeds.ac.uk (129.11.111.92) by BMBAXP.leeds.ac.uk (MX V5.3 AnFf) with ESMTP for ; Fri, 13 Feb 2004 17:20:54 +0000 From: Monika Rella To: Subject: software for lead optimisation? Date: Fri, 13 Feb 2004 17:23:23 +0000 User-Agent: KMail/1.5.1 References: In-Reply-To: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit Content-Disposition: inline Message-ID: <200402131723.23985.bmbmre:at:bmb.leeds.ac.uk> X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hello CCLers! Can anyone please advise me about free software for lead optimisation? I'm thinking about a tool like LUDI or Sybyl's RACHEL module that performs "automated combinatorial optimization of lead compounds by systematically derivatizing user-defined sites on the ligand". Any suggestions wellcome! Regards, Monika -- ****************************************************************************************** Monika Rella PhD Bioinformatics Research Student School of Biochemistry and Molecular Biology University of Leeds, LS2 9JT, UK E-mail: bmbmre:at:bmb.leeds.ac.uk Tel: +44 (0) 113 343 4447 ***************************************************************************************** Return-Path: Message-ID: <1077565653.403a58d57a2ee-.at.-www.whitman.edu> Date: Mon, 23 Feb 2004 11:47:33 -0800 From: chishotr-.at.-whitman.edu To: chemistry-.at.-ccl.net Subject: Question on using AutoDock 3.0 I am attempting to use AutoDock 3.0 free of charge from Scripps in order to do molecular docking and modeling and am having a bit of trouble. I am using a MacOS X platform, and have downloaded and located the appropriate executables, but am unable to get them to run. When I click on the "AutoDock" executable, it brings up a Unix terminal with the following message: Last login: Mon Feb 23 11:39:35 on ttyp1 /Users/biology/Desktop/autodock3; exit Welcome to Darwin! SCI-317-03:~ biology$ /Users/biology/Desktop/autodock3; exit Segmentation fault logout [Process completed] Does anyone have any information that could help me with this problem? My Unix knowledge is fairly limited, so any relevant information would be much appreciated. Thank you very much for your help. Tyler Chisholm Whitman College Walla Walla, WA 99362 -------------------------------------------------- This mail sent through Whitman College Webmail 3.1 Return-Path: To: chemistry~at~ccl.net Subject: 04.06.04 Accelrys Catalyst User Group Meeting, Tarrytown, NY MIME-Version: 1.0 Message-ID: From: Samuel Toba Date: Tue, 17 Feb 2004 12:36:28 -0800 Content-Type: multipart/alternative; boundary="=_alternative 0071318E88256E3D_=" This is a multipart message in MIME format. --=_alternative 0071318E88256E3D_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable 5th Annual U.S. Catalyst User Group Meeting June 4th, 2004 Emisphere Technologies, Inc Tarrytown, NY Registration deadline May 28, 2004 We are pleased to announce that this year?s US Catalyst User Group Meeting = (UGM) will be held on Friday, June 4th, 2004. The meeting will be hosted=20 by Dr. Isabel Gomez-Orellana of Emisphere Technologies, Inc., and will be=20 held at the Emisphere?s facility located in Tarrytown, N.Y., just 40=20 minutes north of Manhattan. Registration and agenda information for this=20 event have been posted at the URL below:=20 http://www.accelrys.com/usergroups/catalyst/2004/us/ The website will be updated as more speakers and topics are finalized.=20 Please register for this event as soon as possible, before the=20 registration deadline of Friday, May 28, 2004. We also encourage you to = consider presenting some of your work at the meeting. Abstract submission=20 can be included in the on-line registration. Your participation will=20 ensure a successful Catalyst UGM.=20 Tarrytown is easily accessible from many major and local airports=20 including LaGuardia Airport, JFK Airport, Newark Airport, and Westchester=20 County Airport. Emisphere?s facility is closest to Westchester County=20 Airport (approximately 20 minutes) and about an hour from all other=20 airports. There are a number of hotels available near the Emisphere=20 Technologies site. Some of these are listed on the website. An important aspect of this meeting will be the opportunity to learn and=20 discuss issues such as: (1) Applications of Catalyst and pharmacophores in = drug-discovery and chemical-sciences by users, (2) Securing intellectual=20 property for pharmacophore models and chemical space, (3) New and future=20 technologies within the Catalyst release, (4) Catalyst platforms on Linux, = SGI and IBM, and (5) Users input into future enhancements to the Catalyst=20 program. This is a great opportunity to meet with other Catalyst users=20 and some of the Catalyst developers and discuss the future direction of=20 this important software tool.=20 We look forward to seeing many of you in Tarrytown, NY on June 4, 2004.=20 Best Regards,=20 Isabel Gomez-Orellana, Ph.D. (Emisphere Technologies, Inc.) Samuel Toba, Ph.D. (Accelrys) ------ Samuel Toba, Ph.D. Product Specialist, Catalyst Rational Drug Design Accelrys, Inc. 9685 Scranton Road San Diego, CA 92121-3752 Direct: 858-799-5567 Fax: 858-799-5777 Email: stoba~at~accelrys.com Catalyst products: http://www.accelrys.com/catalyst/ --=_alternative 0071318E88256E3D_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable
Hi Jan...

Could you please post this in CCL? T= hank you...

Cheers,

-Samuel


5th Annual U.S. Catalyst User Group Meeting

June 4th, 2004

Emisphere Technologies, Inc<= /b>
Tarrytown, NY

Registration deadline May 28, 2004



We are pleased to announce that this year’s US Catalyst User Group Meeting (UGM) will be held on Frid= ay, June 4th, 2004.  The meeting will be hosted by Dr. Isabel Gomez-Orella= na of Emisphere Technologies, Inc., and will be held at the Emisphere’s = facility located in Tarrytown, N.Y., just 40 minutes north of Manhattan.  Regis= tration and agenda information for this event have been posted at the URL below:

http://www.acce= lrys.com/usergroups/catalyst/2004/us/

The website will be updated as more speakers and topics are finalized. Please register for this event as soon as possible, before the registration deadline of  Friday, May 28, 2004.   We also encourage you to consider prese= nting some of your work at the meeting. Abstract submission can be included in the on-line registration. Your participation will ensure a successful Catal= yst UGM.

Tarrytown is easily accessible > from many major and local airports including LaGuardia Airport, JFK Airport, Newark Airport, and Westchester County Airport. Emisphere’s facility = is closest to Westchester County Airport (approximately 20 minutes) and about an hour from all other airports.  There are a number of hotels availab= le near the Emisphere Technologies site. Some of these are listed on the websi= te.

An important aspect of this mee= ting will be the opportunity to learn and discuss issues such as: (1) Applicatio= ns of Catalyst and pharmacophores in drug-discovery and chemical-sciences by users, (2) Securing intellectual property for pharmacophore models and chemical space, (3) New and future technologies within the Catalyst release, (4) Catalyst platforms on Linux, SGI and IBM, and (5) Users input into future enhancements to the Catalyst program.  This is a great opportun= ity to meet with other Catalyst users and some of the Catalyst developers and discuss the future direction of this important software tool.

We look forward to seeing many of you in Tarrytown, NY on June 4, 2004.

Best Regards,

Isabel Gomez-Orellana, Ph.D. (E= misphere Technologies, Inc.)
Samuel Toba, Ph.D.  (Accel= rys)


------
Samuel Toba, Ph.D.
Product Specialist, Catalyst
Rational Drug Design
Accelrys, Inc.
9685 Scranton Road
San Diego, CA 92121-3752
Direct: 858-799-5567
Fax: 858-799-5777
Email: stoba~at~accelrys.com

Catalyst products:
http://www.accelrys.com/catalyst/



 --=_alternative 0071318E88256E3D_=--