From chemistry-request@ccl.net Tue Mar 29 21:56:23 2005 Received: from server.ccl.net (ccl [127.0.0.1]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2U2uMGS028630 for ; Tue, 29 Mar 2005 21:56:22 -0500 Received: (from apache@localhost) by server.ccl.net (8.13.1/8.13.1/Submit) id j2U2uMEa028629 for chemistry [] ccl.net; Tue, 29 Mar 2005 21:56:22 -0500 Date: Tue, 29 Mar 2005 21:56:22 -0500 Message-Id: <200503300256.j2U2uMEa028629 [] server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request [] ccl.net using -f From: "Noeris, , Salam" To: chemistry [] ccl.net X-Web-Message-Number: 050329215536-28556 Subject: W:Protein-DNA Docking X-Spam-Status: No, score=-2.8 required=5.0 tests=ALL_TRUSTED autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Hello, Can someone please offer advice on available software that can perform Protein-DNA docking (free or commercial). Or software that is suited towards the study of Protein-DNA binding interactions. Kind Regards, Noeris From chemistry-request@ccl.net Tue Mar 29 15:51:49 2005 Received: from server.ccl.net (ccl [127.0.0.1]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2TKpmgk010382 for ; Tue, 29 Mar 2005 15:51:48 -0500 Received: (from apache@localhost) by server.ccl.net (8.13.1/8.13.1/Submit) id j2TKpmlB010381 for chemistry [] ccl.net; Tue, 29 Mar 2005 15:51:48 -0500 Date: Tue, 29 Mar 2005 15:51:48 -0500 Message-Id: <200503292051.j2TKpmlB010381 [] server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request [] ccl.net using -f From: "Chad, , Risko" To: chemistry [] ccl.net X-Web-Message-Number: 050329154657-10140 Subject: W:DFT analysis of biradicals in Gaussian 98 or 03 X-Spam-Status: No, score=-2.8 required=5.0 tests=ALL_TRUSTED autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net All, I am interested in analyzing a couple of molecular systems via DFT (with the B3LYP functional) that could be ground-state biradicals (the closed-shell singlet and open-shell triplet states are close in energy). Could you please suggest which keywords and/or IOp's in Gaussian 98 or 03 that need to be utilized for such a calculation? Thank you for your time and consideration. Kindest regards, Chad From chemistry-request@ccl.net Wed Mar 30 10:38:16 2005 Received: from prg.traveller.cz (prg.traveller.cz [193.85.2.77]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2UFcCTw003685 for ; Wed, 30 Mar 2005 10:38:13 -0500 Received: from Tata (pra-s29140.adsl.dial-up.cz [193.179.29.140]) by prg.traveller.cz (8.13.3/8.13.3/prg) with SMTP id j2U872sa089755 for ; Wed, 30 Mar 2005 10:07:07 +0200 (CEST) Message-ID: <00d101c534ff$7fe0f040$6601a8c0@Tata> Reply-To: "Jiri Krechl" From: "Jiri Krechl" To: Subject: CCL: file spliitter Date: Wed, 30 Mar 2005 10:07:12 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset="windows-1250" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1437 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1441 X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net I am looking for a simple file splitter capable to run within Windows environment (command prompt) and split source file into target files with predefined number of lines. Typically I have large sets of smiles and would like to have portions of, e.g. ten thousand smiles lines per file. I understand that this would be very easy under UNIX but this is not my case. Thanks for the hint. Jiri Krechl t: +420-284 691 500 f: +420-284 690 415 e: jiri.krechl(at)spechem.cz From chemistry-request@ccl.net Wed Mar 30 03:20:12 2005 Received: from fletxa.iqs.es (fletxa.iqs.es [193.145.86.7]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2U8K4Gd013337 for ; Wed, 30 Mar 2005 03:20:05 -0500 Received: from scorreu.IQS.LOCAL (v10iqs24.iqs.url.es [192.168.10.231]) by fletxa.iqs.es (8.9.3/8.9.3) with ESMTP id KAA07229 for ; Wed, 30 Mar 2005 10:18:22 +0200 Received: from sowa.IQS.LOCAL ([193.145.86.13]) by scorreu.IQS.LOCAL with Microsoft SMTPSVC(6.0.3790.0); Wed, 30 Mar 2005 10:19:32 +0200 Received: from OBDULIAABXH6VD ([192.168.30.213]unverified) by sowa.IQS.LOCAL with InterScan Messaging Security Suite; Wed, 30 Mar 2005 10:19:31 +0200 From: "Obdulia Rabal" To: "Alessandro Contini" Cc: Subject: RE: CCL:TYROSINE KINASE HOMOLOGY MODELLING Date: Wed, 30 Mar 2005 10:20:42 +0200 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) Importance: Normal In-Reply-To: <200503300940.14846.alessandro.contini[at]unimi.it> X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 X-imss-version: 2.024 X-imss-result: Passed X-imss-scores: Clean:99.90000 C:2 M:3 S:5 R:5 X-imss-settings: Baseline:1 C:4 M:4 S:4 R:4 (0.0000 0.0000) X-OriginalArrivalTime: 30 Mar 2005 08:19:32.0554 (UTC) FILETIME=[33854AA0:01C53501] X-Spam-Status: No, score=0.8 required=5.0 tests=DNS_FROM_RFC_ABUSE, FORGED_RCVD_HELO,SUBJ_ALL_CAPS autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Dear Alessandro, Thank you very much for your help. In fact, I am dealing with PDGFR to be docked against some inhibitors. I thought of cutting KID but, in order to consider both N-terminal and C-terminal domain in a a program like MODELLER or a molecular dynamics package (AMBER), is it advisable to keep both lobes connected or just treating them as different chains ? I am thinking of constructing a "vector" or something similar (around 3-8 residues) which simulates this region, so I would really be interested in knowing your opinion about this approach. Anyway, thank you for your help. Regards. -----Mensaje original----- De: Alessandro Contini [mailto:alessandro.contini[at]unimi.it] Enviado el: miircoles, 30 de marzo de 2005 9:40 Para: Obdulia Rabal CC: chemistry[at]ccl.net Asunto: Re: CCL:TYROSINE KINASE HOMOLOGY MODELLING Dear Obdulia, I think you are dealing with PDGFR or VEGFR right? I've tried in the past to model that insertion, however the homology with known structures is really low. The only relevant publication I found dealing with the structure of KID was "Biochemistry 1995, 34, 2095-2106" by Mahadevan et. al, that reports some circular dichroism experiments. Their results show that the structure is mainly a random coil with small portions of alfa helics and beta strands, and this is in line with some secondary structure predictions I made. If you are just interested in docking you can just "cut" the insertion (as in the crystal structure of VEGFR) and still derive a good model for the nucleotide binding site. Reguards, Alessandro Contini Alle 15:56, martedl 29 marzo 2005, hai scritto: > Dear all, > > Could anybody advise to me a standard / traditional manner of dealing with > domain tyrosine kinase insert (KID) when homology modelling tyrosine > kinases? > > I have looked for some literature but only a pair of references remark this > point. > > > Thanks in advance > > Obdulia > > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: > line and send your message to: CHEMISTRY[at]ccl.net > > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST[at]ccl.net HOME Page: http://www.ccl.net | Jobs Page: > http://www.ccl.net/jobs > > If your is mail bouncing from ccl.net domain due to spam filters, please > use the Web based form from CCL Home Page > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ -- Alessandro Contini, Ph.D. Istituto di Chimica Organica "Alessandro Marchesini" Universit` degli Studi di Milano, Facolt` di Farmacia Via Venezian, 21 20133 Milano Tel. +390250314480 Fax. +390250314476 e-mail alessandro.contini[at]unimi.it From chemistry-request@ccl.net Wed Mar 30 03:44:29 2005 Received: from smtp.unimi.it (smtp.unimi.it [159.149.10.3]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2U8hAol014735 for ; Wed, 30 Mar 2005 03:44:23 -0500 Received: from smtp.unimi.it (smtp.unimi.it [159.149.10.3]) by smtp.unimi.it (8.12.11/8.12.11) with ESMTP id j2U7dLF2017234 for ; Wed, 30 Mar 2005 09:39:22 +0200 (MEST) (envelope-from alessandro.contini[at]unimi.it) Received: from heisenberg.chimica.unimi.it (heisenberg.chimica.unimi.it [159.149.240.30]) by smtp.unimi.it (iPlanet Messaging Server 5.1 (built May 7 2001)) with ESMTP id <0IE500ABEMLLT4[at]smtp.unimi.it> for chemistry[at]ccl.net; Wed, 30 Mar 2005 09:39:21 +0200 (MEST) Date: Wed, 30 Mar 2005 09:40:14 +0200 From: Alessandro Contini Subject: Re: CCL:TYROSINE KINASE HOMOLOGY MODELLING In-reply-to: To: Obdulia Rabal Cc: chemistry[at]ccl.net Message-id: <200503300940.14846.alessandro.contini[at]unimi.it> Organization: Istituto di Chimica Organica "A. Marchesini" MIME-version: 1.0 Content-type: text/plain; charset=iso-8859-1 Content-disposition: inline User-Agent: KMail/1.7.1 References: X-PMX-Version: 4.7.1.128075, Antispam-Engine: 2.0.3.0, Antispam-Data: 2005.3.29.22 X-PerlMx-Spam: Gauge=IIIIIII, Probability=7%, Report='__CD 0, __CT 0, __CTE 0, __CT_TEXT_PLAIN 0, __HAS_MSGID 0, __MIME_VERSION 0, __SANE_MSGID 0' X-Spam-Status: No, score=0.4 required=5.0 tests=DNS_FROM_RFC_ABUSE autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j2U8iToj014854 Dear Obdulia, I think you are dealing with PDGFR or VEGFR right? I've tried in the past to model that insertion, however the homology with known structures is really low. The only relevant publication I found dealing with the structure of KID was "Biochemistry 1995, 34, 2095-2106" by Mahadevan et. al, that reports some circular dichroism experiments. Their results show that the structure is mainly a random coil with small portions of alfa helics and beta strands, and this is in line with some secondary structure predictions I made. If you are just interested in docking you can just "cut" the insertion (as in the crystal structure of VEGFR) and still derive a good model for the nucleotide binding site. Reguards, Alessandro Contini Alle 15:56, martedl 29 marzo 2005, hai scritto: > Dear all, > > Could anybody advise to me a standard / traditional manner of dealing with > domain tyrosine kinase insert (KID) when homology modelling tyrosine > kinases? > > I have looked for some literature but only a pair of references remark this > point. > > > Thanks in advance > > Obdulia > > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: > line and send your message to: CHEMISTRY[at]ccl.net > > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST[at]ccl.net HOME Page: http://www.ccl.net | Jobs Page: > http://www.ccl.net/jobs > > If your is mail bouncing from ccl.net domain due to spam filters, please > use the Web based form from CCL Home Page > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ -- Alessandro Contini, Ph.D. Istituto di Chimica Organica "Alessandro Marchesini" Universit` degli Studi di Milano, Facolt` di Farmacia Via Venezian, 21 20133 Milano Tel. +390250314480 Fax. +390250314476 e-mail alessandro.contini[at]unimi.it From chemistry-request@ccl.net Wed Mar 30 04:24:34 2005 Received: from smtp.unimi.it (smtp.unimi.it [159.149.10.3]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2U9OTqv017355 for ; Wed, 30 Mar 2005 04:24:30 -0500 Received: from smtp.unimi.it (smtp.unimi.it [159.149.10.3]) by smtp.unimi.it (8.12.11/8.12.11) with ESMTP id j2U8Efdf026094 for ; Wed, 30 Mar 2005 10:14:41 +0200 (MEST) (envelope-from giulio.vistoli[at]unimi.it) Received: from [159.149.79.66] (villa.farma.unimi.it [159.149.79.66]) by smtp.unimi.it (iPlanet Messaging Server 5.1 (built May 7 2001)) with ESMTP id <0IE500I7ZO8HI7[at]smtp.unimi.it> for chemistry[at]ccl.net; Wed, 30 Mar 2005 10:14:41 +0200 (MEST) Date: Wed, 30 Mar 2005 10:19:21 +0200 From: Giulio Vistoli Subject: Re: CCL:W:Protein-DNA Docking In-reply-to: <200503300256.j2U2uMEa028629[at]server.ccl.net> To: "Noeris, , Salam" Cc: chemistry[at]ccl.net Message-id: <424A6109.4020501[at]unimi.it> MIME-version: 1.0 Content-type: text/plain; charset=us-ascii; format=flowed Content-transfer-encoding: 7BIT X-Accept-Language: en-us, en User-Agent: Mozilla Thunderbird 0.7.2 (Windows/20040707) References: <200503300256.j2U2uMEa028629[at]server.ccl.net> X-PMX-Version: 4.7.1.128075, Antispam-Engine: 2.0.3.0, Antispam-Data: 2005.3.29.23 X-PerlMx-Spam: Gauge=IIIIIII, Probability=7%, Report='__CT 0, __CTE 0, __CT_TEXT_PLAIN 0, __HAS_MSGID 0, __MIME_VERSION 0, __SANE_MSGID 0' X-Spam-Status: No, score=0.4 required=5.0 tests=DNS_FROM_RFC_ABUSE autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Dear Noeris Salam, To perform DNA-protein docking you can try our free EscherNG program (www.ddl.unimi.it). It is a parallelized version of Escher algorithm of Helmer-Citterich and co-workers, allowing the docking of DNA also. Best regards Giulio Vistoli From chemistry-request@ccl.net Wed Mar 30 11:32:33 2005 Received: from relay2.scripps.edu (relay2.scripps.edu [137.131.200.30]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2UGWSdW007004 for ; Wed, 30 Mar 2005 11:32:28 -0500 Received: from gamow.scripps.edu (gamow [137.131.252.67]) by relay2.scripps.edu (8.12.11/TSRI-5.0.2rAV) with ESMTP id j2UFUQPK008856 for ; Wed, 30 Mar 2005 07:30:26 -0800 (PST) Received: from quine.scripps.edu (dhcp-252-210 [137.131.252.210]) by gamow.scripps.edu (SGI-8.12.5/TSRI-5.0.1) with SMTP id j2UFUe2o439137 for ; Wed, 30 Mar 2005 07:30:40 -0800 (PST) Received: by quine.scripps.edu (sSMTP sendmail emulation); Wed, 30 Mar 2005 07:30:27 -0800 Date: Wed, 30 Mar 2005 07:30:27 -0800 From: "David A. Case" To: chemistry~at~ccl.net Subject: Re: CCL:W:Protein-DNA Docking Message-ID: <20050330153027.GE3012~at~scripps.edu> References: <200503300256.j2U2uMEa028629~at~server.ccl.net> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline In-Reply-To: <200503300256.j2U2uMEa028629~at~server.ccl.net> User-Agent: Mutt/1.4.1i X-CanItPRO-Stream: admin redirected to 10_OptOut X-Spam-Score: undef - spam-scanning disabled X-Scanned-By: CanIt (www . roaringpenguin . com) on 137.131.200.30 X-Spam-Status: No, score=0.4 required=5.0 tests=DNS_FROM_RFC_ABUSE autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net On Tue, Mar 29, 2005, Noeris, , Salam wrote: > > Can someone please offer advice on available software that can perform > Protein-DNA docking (free or commercial). Or software that is suited towards > the study of Protein-DNA binding interactions. > You could look at the following paper: %A V.A. Roberts %A D.A. Case %A V. Tsui %T Predicting Interactions of Winged-Helix Transcription Factors with DNA %J Proteins %V 57 %P 172-187 %D 2004 The "dot" program used there is available at http://www.sdsc.edu/CCMS/DOT/ (although that site seems to be somewhat dated...) ...good luck...dave case From chemistry-request@ccl.net Wed Mar 30 14:35:29 2005 Received: from mail1.wpi.edu (MAIL1.WPI.EDU [130.215.36.91]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2UJZM7Z018827 for >ccl.net>; Wed, 30 Mar 2005 14:35:23 -0500 Received: from mcafee.wpi.edu (MCAFEE.WPI.EDU [130.215.36.86]) by mail1.wpi.edu (8.13.4/8.13.4) with SMTP id j2UHt4Qt006542 for >ccl.net>; Wed, 30 Mar 2005 12:55:04 -0500 Received: from SMTP.WPI.EDU(130.215.36.186) by mcafee.wpi.edu via csmap id ee8f1268_a144_11d9_822c_00304811e63a_5145; Wed, 30 Mar 2005 12:55:41 -0500 (EST) Received: from webmail.wpi.edu (UTILITY4.WPI.EDU [130.215.36.218]) by SMTP.WPI.EDU (8.13.4/8.13.4) with SMTP id j2UHt3hP009336 for >ccl.net>; Wed, 30 Mar 2005 12:55:04 -0500 Received: from 130.215.88.99 (SquirrelMail authenticated user yazaydin) by webmail.WPI.EDU with HTTP; Wed, 30 Mar 2005 12:55:04 -0500 (EST) Message-ID: <2915.130.215.88.99.1112205304.squirrel<>webmail.WPI.EDU> Date: Wed, 30 Mar 2005 12:55:04 -0500 (EST) Subject: need Monte Carlo code From: "Ozgur YAZAYDIN" >WPI.EDU> To: chemistry<>ccl.net User-Agent: SquirrelMail/1.4.2 MIME-Version: 1.0 Content-Type: text/plain;charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Priority: 3 Importance: Normal X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Dear All, Does anyone know a freely distributed MonteCarlo code which can handle Ewald Summation. Thanks in advance -- Ozgur YAZAYDIN Research Assistant Department of Chemical Engineering Worcester Polytechnic Institute 100 Institute Rd. Worcester, MA 01609-2280 USA From chemistry-request@ccl.net Wed Mar 30 15:26:42 2005 Received: from mail.monmouth.edu (mail.monmouth.edu [192.100.64.12]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2UKQbNd021712 for >ccl.net>; Wed, 30 Mar 2005 15:26:37 -0500 Received: from monmouth.edu (MU14162.backbone.monmouth.edu [10.1.1.63]) by mail.monmouth.edu (8.12.11/8.12.11) with ESMTP id j2UJBKc2011998; Wed, 30 Mar 2005 14:11:20 -0500 Message-ID: <424AF9D8.4030101<>monmouth.edu> Date: Wed, 30 Mar 2005 14:11:20 -0500 From: Robert Topper >monmouth.edu> Organization: Chemistry, Med Tech and Physics, Monmouth University User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 (ax) X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry<>ccl.net Subject: ECCC10 Begins April 1 Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net ***ECCC10 Announcement*** Dear colleagues, I am very pleased to invite your participation in the 10th Electronic Computational Chemistry Conference. ECCC10 will be held April 1-30 2005, entirely on the Internet, at http://eccc.monmouth.edu. As with the previous nine ECCCs, ECCC10 has NO registration fee and is a completely virtual, online conference. We are pleased to announce that Dr. Donald G. Truhlar (University of Minnesota) has agreed to present the keynote address to ECCC10. This year, following peer review of the abstracts we plan to publish a virtual online booklet of the accepted abstracts online sometime after the conference ends. In addition, presenting authors can elect to submit their work for additional peer review and publication in a special ECCC10 Proceedings issue of Theoretical Chemistry Accounts. We are pleased to announce that for the first time, ECCC10 will feature an award program. Three well-known software companies, Parallel Quantum Solutions (http://www.pqs-chem.com), Schrodinger(http://www.schrodinger.com) and SimBioSys (http://www.simbiosys.ca/) have generously provided prizes to the ECCC10 Award winners. PQS plans to provide their PQS quantum chemistry software and a perpetual license on the same hardware. Schrodinger plans to provide a one-year license for a selection of three computing modules plus the Maestro GUI. SimBioSys plans to offer a copy of both eHiTS and SPROUT (please note that some contributors may possibly not be eligible for software prizes if there are governmental restrictions beyond our control). We are extremely grateful to PQS, Schrodinger and SimBioSys for their generous sponsorship of the ECCC and their support to the international computational chemistry community. The members of the ECCC10 Scientific Organizing Committee are: Robert Topper, Monmouth University (Chair) Frederick R. Bennett, CSIRO Minerals David Chatfield, Florida International University Olga Dmitrenko, University of Delaware Guangyu Sun , NCI-Frederick, NIH Mark Tuckerman, New York University Amir Weitz, RAFAEL All presentations must be made in HTML format and ideally will take full advantage of the interactive nature of the World-Wide Web (using animations, hyperactive molecules, etc.) to present their findings and conclusions. Authors may choose to either serve their contributions from their own local web site, or may request us to serve them from our own server. Uploaded contributions will be removed from our server at the end of ECCC10. As in ECCC8 and ECCC9, a single weeklong "interactive" session will be part of the conference. This session will be held via asynchronous posting of questions to the conference site, which authors can choose to receive either at the site, at their personal email account, or both. All authors must commit to having at least one coauthor available to answer questions (i.e. by checking the discussion board at least once daily) during the "interactive" session to provide timely responses (within approximately 24 hours) to any questions that conferees may have about their online presentation. We greatly look forward to your participation in ECCC10, and ask you to please encourage your colleagues and students to participate in what should be an excellent meeting. -- Robert Q. Topper Chair and Associate Professor Department of Chemistry, Medical Technology and Physics Monmouth University 400 Cedar Avenue West Long Branch, NJ 07764-1898 (732)571-4418 (voice);(732)263-5213 (fax) rtopper<>monmouth.edu Check out ECCC10 in April 2005! Registration is free! http://eccc.monmouth.edu From chemistry-request@ccl.net Wed Mar 30 16:40:43 2005 Received: from atlas.pnl.gov (atlas.pnl.gov [130.20.248.194]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2ULebxI026590 for ; Wed, 30 Mar 2005 16:40:37 -0500 Received: from emailfilter2.pnl.gov (emailfilter2.pnl.gov [130.20.248.24]) by pnl.gov (PMDF V6.2 #31042) with ESMTP id <0IE600CIGPJO7Q [] pnl.gov> for chemistry [] ccl.net; Wed, 30 Mar 2005 13:40:36 -0800 (PST) Received: from pnlmse22.pnl.gov (Not Verified[130.20.128.58]) by emailfilter2.pnl.gov with NetIQ MailMarshal (v5.5.6.6) id ; Wed, 30 Mar 2005 13:40:37 -0800 Received: from pnlmse27.pnl.gov ([130.20.128.36]) by pnlmse22.pnl.gov with Microsoft SMTPSVC(6.0.3790.211); Wed, 30 Mar 2005 13:40:36 -0800 Date: Wed, 30 Mar 2005 13:40:35 -0800 From: "DeJong, Wibe A" Subject: PacifiChem 2005 Symposium "Heavy-Element Chemistry in the New Century: Interplay of Computational Modeling and Experiment" To: chemistry [] ccl.net Message-id: <0DF798CBF125BF4AA1227F26431C29BDEBE20A [] pnlmse27.pnl.gov> MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft Exchange V6.5.7226.0 Content-type: text/plain; charset=us-ascii Thread-Topic: PacifiChem 2005 Symposium "Heavy-Element Chemistry in the New Century: Interplay of Computational Modeling and Experiment" Thread-Index: AcU1cRt0OavUJTMxRU6AXGT/qSFWlQ== Content-class: urn:content-classes:message X-MS-Has-Attach: X-MS-TNEF-Correlator: X-OriginalArrivalTime: 30 Mar 2005 21:40:36.0236 (UTC) FILETIME=[1BB524C0:01C53571] X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j2ULehxI026596 PACIFICHEM 2005 December 15-20 2005, Honolulu, Hawaii http://www.pacifichem.org Symposium: Heavy-Element Chemistry in the New Century: Interplay of Computational Modeling and Experiment (number 264, in inorganic chemistry) Organizers: Bert de Jong (Chair), Takahito Nakajima, Georg Schreckenbach, Jun Li This symposium is intended to bring together experimental and computational chemists in the field of heavy-element chemistry, to advocate strong Interactions between the two groups, and to inspire the involvement of a new generation of young experimental and theoretical chemists in pursuing heavy- element chemistry. Heavy-element chemistry has considerable interest in fundamental science and technologies around the world as the scientific community is keenly searching for solutions to tremendously challenging problems such as nuclear fuel processing, nuclear waste treatment, and related post-cold-war environmental cleanup. Computational chemistry has reached the point where it can make significant contributions to heavy-element chemistry, to the understanding and interpretation of experimental data, the prediction of chemical and physical properties of heavy transition metal, lanthanide and actinide complexes. The combined efforts of experimental research and computational chemistry will enable significant advancements in search for solutions of the aforementioned problems. During this symposium there will be presentations and discussions of: - Recent developments and open questions in experimental heavy element chem. - Recent developments in computational actinide and lanthanide chemistry - Recent development in relativistic quantum chemistry methodologies - Interplay of computational and experimental efforts in heavy-element chem. Invited speakers are: Laura Gagliardi (University of Palermo, Italy) Jeff Hay (LANL) Pekka Pyykko (University of Helsinki, Finland) Dave Dixon (University of Alabama) Luuk Visscher (Free University of Amsterdam, Netherlands) Notker Roesch (Technische Universitaet Muenchen) Wenjian Liu (Peking University, China) Jackie Kiplinger (LANL) Takaumi Kimura (Japan Atomic Energy Research Institute) John Gibson (ORNL) Lester Andrews (University of Virginia) Michel Ephritikhine (Drecam, CEA, France) Lynda Soderholm (ANL) Georg Schreckenbach (University of Manitoba, Canada) Takahito Nakajima (University of Tokyo) Jun Li (PNNL) There is still room for papers in the posters section of the symposium. The deadline for receipt of online abstracts is 13th April 2005; late submissions will not be accepted. The electronic abstract system can then be accessed via the Online Abstract Login button on the web site. PacifiChem is one of the world's largest chemical congresses, presenting in excess of 5000 papers in a diverse range of topics, and attracting top researchers in many fields of chemistry. It is held in the major hotels on Waikiki beach. The congress is somewhat unusual as it is made up of a large number of symposia that have been proposed as hot areas by researchers. Although it is very large, it is streamed to avoid clashes between symposia who may have audiences with overlapping interests. We hope to see you at PacifiChem in December, Bert de Jong, Ph.D. Senior Research Scientist Environmental Molecular Science Laboratory Pacific Northwest National Laboratory P.O. Box 999, Mail Stop K8-91 Richland, WA 99352 Phone: (509) 376-5290 Email: bert.dejong [] pnl.gov Fax: (509) 376-0420 Room: EMSL 1371 Web: http://mscf.emsl.pnl.gov From chemistry-request@ccl.net Wed Mar 30 17:12:10 2005 Received: from server.ccl.net (ccl [127.0.0.1]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2UMC7ki028420 for ; Wed, 30 Mar 2005 17:12:07 -0500 Received: (from apache@localhost) by server.ccl.net (8.13.1/8.13.1/Submit) id j2UMC7Iw028419 for chemistry [] ccl.net; Wed, 30 Mar 2005 17:12:07 -0500 Date: Wed, 30 Mar 2005 17:12:07 -0500 Message-Id: <200503302212.j2UMC7Iw028419 [] server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request [] ccl.net using -f From: "John, , Begemann" To: chemistry [] ccl.net X-Web-Message-Number: 050330171113-28376 Subject: W:Symposium at Fall ACS in Washington, D.C. X-Spam-Status: No, score=-2.8 required=5.0 tests=ALL_TRUSTED autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Bob Clark is organizing a symposium for this fall's ACS meeting in Washington DC (Aug 28-Sep 1, 2005) entitled: (Q)SAR in Today's Agrochemistry The discovery and development of any biologically active small molecule necessarily entails biological or biochemical testing of candidate compounds and relating the results obtained from such testing back to chemical structure, i.e., establishing structure activity relationships (SARs). This symposium will embrace application of qualitative as well as quantitative analytical methods to agrochemical problems in particular and to in vivo (or ex vivo) assays in general, as well as lead identification (triage) techniques. Talks related to the design of primary and secondary screens will also be appropriate, particularly as they relate to the ability to subsequently carry out meaningful SAR analysis. Many of the difficulties encountered in constructing structure-activity relationships using agrochemical data are also encountered by those in pharmaceutical discovery and development who work, as is more and more common, with whole cell assays. This includes many of the environmental, toxicological and ADME screens now in use in both industries. The symposium is being organized to provide a forum for those with experience in this general realm to share what they have learned with those coming from a more enzyme-based SAR background. Papers involving agrochemical applications are especially encouraged, but any discussion of the challenges that arise in similar applications - e.g., whole cell and intact animal assay systems - are invited as well. Please submit abstracts directly to the OASYS system: http://oasys.acs.org/acs/230nm/agro/papers/index.cgi The deadline for abstract submission is April 26, 2005. Bob Clark Tripos, Inc. 1699 S. Hanley Rd. St. Louis MO 63144 bclark [] tripos.com From chemistry-request@ccl.net Wed Mar 30 18:00:10 2005 Received: from txnte27.nam.dow.com (mail3.dow.com [204.136.184.21]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2UN06Kq030583 for ; Wed, 30 Mar 2005 18:00:07 -0500 Received: by txnte27.nam.dow.com with Internet Mail Service (5.5.2658.3) id ; Wed, 30 Mar 2005 15:14:54 -0600 Message-ID: From: "Moore, Jonathan (J)" To: chemistry ^^^ ccl.net Cc: "'Ozgur YAZAYDIN'" Subject: RE: need Monte Carlo code Date: Wed, 30 Mar 2005 15:14:42 -0600 Expiry-Date: Wed, 29 Mar 2006 23:00:00 -0600 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2658.3) Content-Type: text/plain X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Towhee: http://towhee.sourceforge.net/ Thanks, Jonathan ____________________________ Jonathan Moore, Ph.D. Core R&D - Materials Science The Dow Chemical Company 1702 Building, Office 4E Midland, MI 48674 USA Phone: (989) 636-9765 Fax: (989) 636-4019 E Mail: jmoore2 ^^^ dow.com -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request ^^^ ccl.net] On Behalf Of Ozgur YAZAYDIN Sent: Wednesday, March 30, 2005 12:55 PM To: chemistry ^^^ ccl.net Subject: CCL:need Monte Carlo code Dear All, Does anyone know a freely distributed MonteCarlo code which can handle Ewald Summation. Thanks in advance -- Ozgur YAZAYDIN Research Assistant Department of Chemical Engineering Worcester Polytechnic Institute 100 Institute Rd. Worcester, MA 01609-2280 USA -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY ^^^ ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST ^^^ ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your is mail bouncing from ccl.net domain due to spam filters, please use the Web based form from CCL Home Page -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+