From chemistry-request@ccl.net Tue Feb 8 17:00:54 2005 Received: from web51305.mail.yahoo.com (web51305.mail.yahoo.com [206.190.38.171]) by server.ccl.net (8.12.8/8.12.8) with SMTP id j18M0mi8029824 for ; Tue, 8 Feb 2005 17:00:48 -0500 Received: (qmail 36209 invoked by uid 60001); 8 Feb 2005 22:00:48 -0000 Comment: DomainKeys? See http://antispam.yahoo.com/domainkeys DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; b=GWbTZ0R+CSVS9guZ+RPeqCdgeLWuqBGp+Wze+xGDqHm3LqYjysbY/KEZiUsXV9PuYIbW5SsXUGc81RILoggeCoY53Qql3P5AAzlvkyg6i4xifFm5L1zYsXefLuY7PBQK4j0V5jtr7srVFKk/D4aCQ+6+cER6yq1wzsntyzB+znI= ; Message-ID: <20050208220047.36207.qmail = web51305.mail.yahoo.com> Received: from [206.111.112.115] by web51305.mail.yahoo.com via HTTP; Tue, 08 Feb 2005 14:00:47 PST Date: Tue, 8 Feb 2005 14:00:47 -0800 (PST) From: Sengen Sun Subject: CCL: orbitals and reality To: chemistry = ccl.net In-Reply-To: <20050208180547.13387.qmail = web51301.mail.yahoo.com> MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Spam-Status: No, hits=0.0 required=7.5 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 What I like the most are all the postings by Dr. Hultin, in which the QM are conceptually grasped. Then it is easier to discuss some particular issues. The correct understanding of the fundamental theories is very critical so that one would have critical attitude and would not be easily confused by any personal beliefs. --- Phil Hultin wrote: > There is a lot of talk > about whether they have actually imaged the > difference > between N2 and N2+, > but it appears to me that their technique is NOT a > difference method at all. > I can't claim to understand everything about their > method, and I do feel > very uncomfortable about statements they make about > spectroscopic signals > being generated by the interference of two > wavefunctions (which are > undeniably human-created and non-physical things). > How correct this is! > > Having said this, I return to my original posting: > if > Villeneuve et al have > NOT imaged an orbital as they claim (and I believe > that strictly speaking > such an image is indeed a QM impossibility), then > just > what is the physical > origin of the spectroscopic data that they present? > It is fine to deny that > an orbital image is possible, based on theory. > Unless > the critics are > claiming that the observation by Villeneuve et al is > a > fabrication (which > nobody seems to be saying, thank heaven), I really > would like to see their > point-by-point explanation of just what actually was > observed in > Villeneuve's experiment, or how the processing of > the > raw data gave rise to > an invalid conclusion. > This is again the point! I would say again that the conceptual mistakes are evident as I pointed out earlier. They treated HOMO as a physical entity before they really measure or observe it. They must assume an electron is confined in HOMO. They conducted wave-wave interactions between electron and laser pulser, which I criticized hard in the Philchem List... It is simply not possible to understand their details as they executed their mental forces throughout the article. I am not obliged to figure out their details in order to criticize them. To execute the mental forces in science has been a general problem in our era of post-modernization. This is why the mechanism of concerted cycloadditions have never been solved but in my preprint papers. It is not possible to understand you if you enhance your personal beliefs based on sophisticated math and high techs. Let me again explain this using the arguments in JPC A 2001, 105, 10943; 10946; 10947. Do you think these three groups can understand each other? Do you think that any one in the same field can understand any of them? But what I can see is the evident conceptual mistakes in each of the papers, they are enhancing their own beliefs! The other differences between me and Dr. Hultin is very minor. Omitted. ---------- This discussion reveals to me that we really have a big and general problem in the understanding of QM, espeically with some jonior members. I suggest some people to polish their knowledge of QM by reading Bader's note on web http://www.chemistry.mcmaster.ca/faculty/bader/aim/ and read his recent paper "Letter to the editor: Quantum mechanics, or orbitals?". Int. J. Quantum Chem.; 2003, 94, 173-177 as suggested by Cherif Matta. I was asked by a personal e-mail whether I has been influenced too much by Bader's philosophy of QM as I did my Ph.D. at McMater U. My answer is yes and no. I was not in Bader's group and I think that Dr. Bader never knows who I am as I never talked with him personally and I never took any of his courses. I did my Ph.D. 1989-1994 in organic chemistry. There is no doubt that I was extremely interested in his philosophy. I have accepted his philosophy on my own and have figured out the mechanism of concerted cycloadditions totally based on my own independant thinking. The WFs of matter are human's products as indicated by Dr. Hultin no matter whatever you say. No matter how true your QM, and how you formulate it, WFs of matter do not exhibit any physical behaviors but are for mathematical treatments only and don't have any observable properties assocaited with them. Please stop the exaggeration! Finally, I'd like to give a quote from Bader's note on the web mentioned above [ There is no need to postulate "matter waves" and the results of the electron diffraction experiment of Davisson and Germer for example can be interpreted entirely in terms of probabilities rather than in terms of "matter waves" ] Sengen __________________________________ Do you Yahoo!? Meet the all-new My Yahoo! - Try it today! http://my.yahoo.com From chemistry-request@ccl.net Tue Feb 8 19:02:30 2005 Received: from server.ccl.net (t157 [127.0.0.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j1902Ti8006240 for ; Tue, 8 Feb 2005 19:02:29 -0500 Received: (from apache@localhost) by server.ccl.net (8.12.8/8.12.8/Submit) id j1902TGB006238 for chemistry |a| ccl.net; Tue, 8 Feb 2005 19:02:29 -0500 Date: Tue, 8 Feb 2005 19:02:29 -0500 Message-Id: <200502090002.j1902TGB006238 |a| server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request |a| ccl.net using -f From: "Walter, , Scott" To: chemistry |a| ccl.net X-Web-Message-Number: 050208190113-6130 Subject: W:Announcement: The First North American GROMOS96 Tutorial Workshop X-Spam-Status: No, hits=0.0 required=7.5 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 Dear CCL'ers Please pass on this announcement to any interested parties: The First North American GROMOS96 Tutorial Workshop May 2-4 2005 University of British Columbia, Vancouver, Canada Background: GROMOS96 is a widely-used general-purpose molecular dynamics computer simulation package for the study (structure and dynamics) of biomolecular systems (esp. proteins). Objective: This intensive, hands-on workshop is aimed at interested researchers, especially graduate students, who would like to perform computer simulations using GROMOS96, but who don't have access to someone at their institution who can help them get started in the field. Format: Lectures in the morning, introducing essential concepts. Practical work with GROMOS96 at computer terminals in the afternoon. Apart from solving exercises, participants will be assisted with their own research projects. To ensure a quality course, the number of participants is limited. Cost: The workshop is free. Participants pay for travel and accomodation. For more information, see: http://www.chem.ubc.ca/personnel/faculty/scotty/gr96ws/main.html Thank you and kind regards, Scotty (wscott |a| chem.ubc.ca) From chemistry-request@ccl.net Tue Feb 8 21:10:19 2005 Received: from mtaout-c.tc.umn.edu (mtaout-c.tc.umn.edu [160.94.128.21]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j192AIi8014875 for ; Tue, 8 Feb 2005 21:10:18 -0500 Received: from firefox.software.umn.edu (firefox.software.umn.edu [128.101.65.49]) by mtaout-c.tc.umn.edu with ESMTP for chemistry ~~ ccl.net; Tue, 8 Feb 2005 19:10:17 -0600 (CST) X-Umn-Remote-Mta: [N] firefox.software.umn.edu [128.101.65.49] #+LO Received: (from nobody@localhost) by firefox.software.umn.edu (8.12.11/8.12.8) id j191AHmp017760; Tue, 8 Feb 2005 19:10:17 -0600 Message-Id: <200502090110.j191AHmp017760 ~~ firefox.software.umn.edu> Date: Tue, 08 Feb 2005 19:10:17 CST From: benne278 Subject: Re: CPU usage To: chemistry ~~ ccl.net MIME-Version: 1.0 Content-Type: TEXT/plain; CHARSET=US-ASCII X-Tick-Nemesis: American Maid X-remote-user-ip: 66.41.16.254 X-Spam-Status: No, hits=2.5 required=7.5 tests=FROM_ENDS_IN_NUMS, IMPRONONCABLE_1 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net On 8 Feb 2005, Mark Mackey wrote: > The benefit of HT is that if there is more than one process running, you get > slightly faster throughput than if HT was not enabled. Note that this > benefit is generally only slight (5-10% max). I've seen increases in total work done of ~ 25%-30% on some higher-end two processor Linux workstations. I was pleasantly surprised by this result. But this was doing molecular mechanics calculations that easily fit in RAM. As you mentioned, having two QM jobs fighting for the scratch disk could overwhelm this advantage. Nevertheless, for anyone concerned about total job time, it's probably worth running a test case of your own work with hyperthreading on. It might be worthwhile. On the other hand, if you are in a queueing system and you need accurate estimates of wall clock time for your jobs, hyperthreading can be more trouble than it's worth even if your jobs get a decent speed boost. -Eric Bennett Center for Drug Design University of Minnesota From chemistry-request@ccl.net Tue Feb 8 21:43:44 2005 Received: from mail.ubd.edu.bn ([202.160.7.31]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j192hdi8016775 for ; Tue, 8 Feb 2005 21:43:42 -0500 Received: from ubd.edu.bn ([127.0.0.1]) by mail.ubd.edu.bn (Netscape Messaging Server 4.1) with ESMTP id IBMEY000.DBU for ; Wed, 9 Feb 2005 09:32:24 +0800 From: "Marcus Karolewski" To: chemistry %a% ccl.net Reply-To: mkarol %a% ubd.edu.bn Message-ID: <30f492ae8d.2ae8d30f49 %a% ubd.edu.bn> X-Mailer: Netscape Webmail MIME-Version: 1.0 Content-Language: en Subject: Re: CCL:CPU usage X-Accept-Language: en Content-Type: text/plain; charset=us-ascii Content-Disposition: inline Content-Transfer-Encoding: 7bit Date: Wed, 9 Feb 2005 09:32:24 +0800 X-Spam-Status: No, hits=3.0 required=7.5 tests=NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net I can confirm from personal experience that disabling hyperthreading in the BIOS has no discernible effect on the computation speed of an XP machine, although it changes the CPU Usage reported by Task Manager from 50 to 100%. Marcus Karolewski From chemistry-request@ccl.net Wed Feb 9 11:36:25 2005 Received: from server.ccl.net (t157 [127.0.0.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j19GaNOS019443 for ; Wed, 9 Feb 2005 11:36:23 -0500 Received: (from apache@localhost) by server.ccl.net (8.12.8/8.12.8/Submit) id j19GaN76019441 for chemistry*&*ccl.net; Wed, 9 Feb 2005 11:36:23 -0500 Date: Wed, 9 Feb 2005 11:36:23 -0500 Message-Id: <200502091636.j19GaN76019441*&*server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request*&*ccl.net using -f From: "Jan, K, Labanowski" To: chemistry*&*ccl.net X-Web-Message-Number: 050209113508-19328 Subject: W:CCL Web E-mail Interface and Greylisting X-Spam-Status: No, hits=1.0 required=7.5 tests=IMPRONONCABLE_1 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 CCL Subscribers, Since CCL was receiving a few thousands pieces of spam mail a day, I had to adopt a drastic solution to deal with the problem. The CCL server runs now a greylisting software (read more about the way it is currently set up at CCL at: http://www.ccl.net/cca/software/UNIX/greylisting/README.shtml ) In short, your message to CCL is refused for the first hour (with server temporarily unavailable) and then accepted. This is a standard behavior, and it should work for standard installations without bothering you. It works because most spammers do not retry delivery of their messages, while legitimate senders batch their messages if they cannot be sent outright. However, a standard is one thing, and practice is often something different. For example, some cable Internet providers try to resent the message only once, after 24 hours rather than try resending with dropping frequency, as is the common way of doing things. Some mail gateways do not resend messages after first bounce at all (like most spammers) to save on bandwidth. For the few of you who may have a problem sending regular e-mail to CCL or its administrators, I created a Web Form: http://www.ccl.net/cgi-bin/ccl/send_ccl_message that allows you to send mail to CCL Subscribers or Administrators via Web. Essentially, provide your name/e-mail, select the recipients (CCL Subscribers or Administrators), provide Subject and body of your message, and click on Submit. Of course, if this form is more convenient for you than your regular MUA, you can use it even if you have no problems sending mail to CCL. The link to the form is on the CCL home page: http://www.ccl.net Thank you for your support and patience. Jan Labanowski CCL Admin jlabanow*&*nd.edu From chemistry-request@ccl.net Wed Feb 9 04:32:12 2005 Received: from mailserver.newron.com (mailserver.newron.com [217.18.0.110]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j199W9OS014066 for ; Wed, 9 Feb 2005 04:32:09 -0500 Received: (qmail 4787 invoked from network); 9 Feb 2005 08:32:06 -0000 Received: from host176-22.pool8172.interbusiness.it (HELO NOTEBOOKOO2) (81.72.22.176) by mailserver.newron.com with SMTP; 9 Feb 2005 08:32:06 -0000 Reply-To: From: "Carla Caccia" To: Subject: IONEP Web Survey Date: Wed, 9 Feb 2005 09:19:40 +0100 Organization: Newron Pharmaceuticals Spa Message-ID: MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0025_01C50E88.82CDBE70" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.4024 Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1409 Disposition-Notification-To: "Carla Caccia" X-Spam-Status: No, hits=3.3 required=7.5 tests=DEAR_SOMETHING,EXCUSE_16, HTML_60_70,HTML_FONTCOLOR_UNKNOWN,HTML_MESSAGE autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------=_NextPart_000_0025_01C50E88.82CDBE70 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear Sir/Madam Firstly let me introduce myself. My name is Carla Caccia and I am the Project Manager of an EU granted project (ION CRAFT Project) whose aim is the development of an efficient pilot high throughput drug screening system focused on ion channel targets involved in disorders of the central nervous system. The ION system will address several points, going from the adaptation and integration of current and emerging electrophysiology platforms, to the development of intelligent software agents capable of interpreting and processing the outcome of screening runs in relation to molecular targets and modulating chemicals. I would like to invite you as an expert in specific field of the drug discovery process (Biology, Enabling Technologies, Informatics and Med. Chemistry) to contribute your views by completing our web-based questionnaire, it should not take more than 15 minutes to fill the specific part, nearly all the questions are multiple choice. Please note all responses are treated confidentially and our report will not identify individual company responses. Thank you for taking your time to fill out this survey and please give us your feedback before February 18th 2005. To access the questionnaire related to your expertise please click on the following link: Biology section - Url: http://www.formdesk.com/IONEP/biology_section Password: ionep_bio Informatics and Medicinal Chemistry Section - Url: http://www.formdesk.com/IONEP/info_medchem_section Passwrod: ionep_iomc Technology Platform Section - Url: http://www.formdesk.com/IONEP/technology_section Password: ionep_tech I hope you can find time to look at the questionnaire. Thank you. Kind regards Carla Caccia ION Project Manager Newron Pharmaceuticals SpA Via L. Ariosto 21 Bresso (MI) Italy This e-mail transmission including but not limited to any associated files (hereinafter referred to as the "message") is protected by the secrecy of correspondence rules; furthermore it may contain confidential or legally privileged information that is intended only for the attention of the addressee. If you are not the intended recipient, you are hereby notified that any disclosure, copying, distribution or reliance upon the contents of this message (either whole or partial) is strictly prohibited. Newron Pharmaceuticals S.p.A. declines any responsability for this message in case of alteration or falsification. If you have received this message in error, please reply to the sender and then kindly delete the message. Thank you. ------=_NextPart_000_0025_01C50E88.82CDBE70 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear = Sir/Madam 

Firstly let me = introduce myself. My name is Carla Caccia and I am the Project Manager of an = EU granted = project (ION CRAFT Project)  whose aim is the development of an efficient pilot = high throughput drug screening system focused on ion channel targets involved = in disorders of the central nervous system. The ION system will address = several points, going from the adaptation and integration of current and = emerging electrophysiology platforms, to the development of intelligent software = agents capable of interpreting and processing the outcome of screening runs in relation to molecular targets  and modulating = chemicals.

 

I would like = to invite you as an expert in specific field of the drug discovery process = (Biology, Enabling Technologies, Informatics and Med. Chemistry) to contribute = your views by completing our web-based questionnaire, it should not take more than = 15 minutes to fill the specific = part, nearly all the questions are multiple choice. Please note all responses = are treated confidentially and our report will not identify individual = company responses.

 

Thank you for = taking your time to fill out this survey and  please give us your feedback = before = February 18th 2005.

 

To access the = questionnaire related to your expertise please click on the following = link:

 

Biology section -

Url: = = http://www.formdesk.com/IONEP/biology_section

 

Password: = ionep_bio

 <= /span>

Informatics and = Medicinal Chemistry Section = -

Url: = http://www.formdesk.com/IONEP/info_medchem_section

Passwrod: = ionep_iomc

 <= /span>

Technology Platform = Section -

Url: http://www.formdesk.com/IONEP/technology_section

Password: = ionep_tech

I hope you can find time = to look at the questionnaire. Thank you.

 <= /span>

Kind = regards

 <= /span>

Carla = Caccia

ION Project = Manager

Newron Pharmaceuticals = SpA

Via = L. Ariosto 21

Bresso (MI) = Italy

 <= /span>

This e-mail transmission including but not limited to any associated files (hereinafter referred = to as the "message") is protected by the secrecy of correspondence = rules; furthermore it may contain confidential or legally privileged = information that is intended only for the attention of the addressee. If you are not the intended recipient, you are hereby notified that any disclosure, = copying, distribution or reliance upon the contents of this message (either whole = or partial) is strictly prohibited. Newron Pharmaceuticals S.p.A. declines = any responsability for this message in case of alteration or falsification. = If you have received this message in error, please reply to the sender and then = kindly delete the message. Thank = you.

 

 

 

------=_NextPart_000_0025_01C50E88.82CDBE70-- From chemistry-request@ccl.net Wed Feb 9 01:51:47 2005 Received: from web1.ulb.ac.be (crecherche.ulb.ac.be [164.15.59.200]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j196pji8004040 for ; Wed, 9 Feb 2005 01:51:46 -0500 Received: from wwwdev.ulb.ac.be (resu1 [164.15.59.200]) by web1.ulb.ac.be (8.8.8/3.17.1.ap (resu)) id HAA00943; Wed, 9 Feb 2005 07:51:44 +0100 (MET) for chemistry ^^^ ccl.net Date: Wed, 9 Feb 2005 07:51:44 +0100 (MET) Message-Id: <200502090651.HAA00943 ^^^ web1.ulb.ac.be> From: Goedele Roos To: chemistry ^^^ ccl.net X-sender-IP: 134.184.24.95 Subject: binding energy with DFT X-Mailer: Webmail ULB v2.1 X-Spam-Status: No, hits=0.9 required=7.5 tests=MY_BAD_DOT 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, Can anyone tell me what the mean errors are of the binding energy calculated with hybrid functional (B3LYP). Is a binding energy difference of 1 kcal/mol a significant result using DFT calculations wirth B3LYP? Thank you in advance for help... Cheers Goedele Drs. Goedele Roos Dienst Algemene Chemie (ALGC) Vrije Universiteit Brussel (VUB) Pleinlaan 2 B-1050 Brussels Tel: 0032-2-629 35 16 Fax: 0032-2-629 33 17 From chemistry-request@ccl.net Wed Feb 9 18:27:49 2005 Received: from act-ironport-ext-out2.csiro.au (act-ironport-ext-out2.csiro.au [150.229.7.38]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j19NRjOS016617 for ; Wed, 9 Feb 2005 18:27:46 -0500 Received: from exgw1-mel.nexus.csiro.au (138.194.3.56) by act-ironport-ext-out2.csiro.au with SMTP; 10 Feb 2005 08:59:01 +1100 X-BrightmailFiltered: true X-Brightmail-Tracker: AAAAAQAAA+k= X-IronPort-AV: i="3.88,190,1102251600"; d="scan'208,217"; a="30913649:sNHT36306888" Received: from [138.194.51.27] ([138.194.51.27]) by exgw1-mel.nexus.csiro.au with Microsoft SMTPSVC(5.0.2195.6713); Thu, 10 Feb 2005 08:59:00 +1100 Mime-Version: 1.0 Message-Id: Date: Thu, 10 Feb 2005 08:58:54 +1100 To: chemistry ^^^ ccl.net From: Dave Winkler Subject: Symposium on complexity and bioactive discovery at Pacifichem December 2005 Content-Type: multipart/alternative; boundary="============_-1104136154==_ma============" X-OriginalArrivalTime: 09 Feb 2005 21:59:01.0968 (UTC) FILETIME=[9088B500:01C50EF2] X-Spam-Status: No, hits=3.3 required=7.5 tests=HTML_FONTCOLOR_GREEN, HTML_FONTCOLOR_RED,HTML_FONT_BIG,HTML_MESSAGE,NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net --============_-1104136154==_ma============ Content-Type: text/plain; charset="iso-8859-1" ; format="flowed" Content-Transfer-Encoding: quoted-printable PACIFICHEM 2005 December 15-20 2005, Honolulu, Hawaii http://www.pacifichem.org Pacifichem is one of the world's largest chemical=20 congresses, presenting in excess of 5000 papers=20 in a diverse range of topics, and attracting top=20 researchers in many fields of chemistry. It is=20 held in the major hotels on Waikiki beach. The=20 congress is somewhat unusual as it is made up of=20 a large number of symposia that have been=20 proposed as hot areas by researchers. Although=20 it is very large, it is streamed to avoid clashes=20 between symposia who may have audiences with=20 overlapping interests. Symposium number 7 in the Medicinal Chemistry theme is Complexity and Related Computational Methods in Bioactive Discovery Many chemical and biological systems are 'complex=20 systems' that exhibit emergent properties and=20 behaviour often not well modelled by reductionist=20 approaches. Novel complex systems science tools=20 such as neural networks, and other agent-based=20 methods, genetic algorithms and genetic=20 programming, artificial ant colonies, particle=20 swarms, nonlinear methods, knot theory etc are=20 finding increased application in chemistry and=20 bioactive discovery and development (drugs and=20 ag/vet agents). This symposium will provide an=20 opportunity for participants to present their=20 work on these new methods, and to probe the=20 extent to which a complex systems science (CSS)=20 approach to bioactive discovery is useful for=20 developing new leads. It will challenge=20 participants to explore other CSS methods in=20 modelling chemical and biological systems and=20 developing novel bioactive agents. The symposium=20 will also probe the overlap between traditional=20 computational approaches to drug discovery and=20 development, ADMET modelling, and related fields=20 and methods of complexity. The symposium is very=20 broad based and will accept any papers relating=20 to computational approaches to bioactive design,=20 discovery and development, and complexity methods=20 applied to chemistry and bioactive discovery. Invited speakers include: Dimitris Agrafiotis=20 (J&J); Gerry Maggiora (Arizona); Bennett Levitan=20 (J&J); Bernard Testa (Lausanne); Tim Clark=20 (Erlangen); John Finnigan (CSIRO); Frank Burden=20 (Scimetrics); Prof. Yuzong Chen (NUS); Monty Kier=20 (VCU); Val Gillett (Sheffield); Tudor Oprea;=20 Martyn Ford; John Gasteiger (Erlangen);=20 Jean-Fran=E7ois Truchon (Merck); Peter Stadler=20 (Leipzig). Contributed papers are very welcome. All=20 delegates wishing to present a paper (invited or=20 contributed, oral or poster) must submit an=20 abstract on-line. Please read the guidelines=20 first. The electronic abstract system can then be=20 accessed via the Online Abstract Login button on=20 the web site. The deadline for receipt of abstracts is 13th=20 April 2005; late submissions will not be accepted. I look forward to meeting you in Honolulu next December -- Cheers, Dave Prof. David A. Winkler FRACI CChem CPChem Email: dave.winkler ^^^ csiro.au CSIRO Centre for Complexity in Drug Design Voice: 61-3-9545-2477 Senior Principal Research Scientist Fax: 61-3-9545-2561 CSIRO Molecular Science or 61-3-9545-2446 Private Bag 10,Clayton South MDC 3169 http://www.csiro.au Australia http://www.molsci.csiro.au Join us at CONNECT2005=20 (http://www.pco.com.au/connect2005/) 3-7 July=20 2005, the Royal Australian Chemical Institute's=20 National Convention, the 11th Asian Chemical=20 Congress in Seoul, August 24-26 2005=20 (http://www.11acc.org/), and Pacifichem 2005 in=20 Honolulu December 15-20=20 (http://www.pacifichem.org). --============_-1104136154==_ma============ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Symposium on complexity and bioactive discovery at Pacific
PACIFICHEM 2005
December 15-20 2005, Honolulu, Hawaii

http://www.pacifichem.org

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.

Symposium number 7 in the Medicinal Chemistry theme is

Complexity and Related Computational Methods in Bioactive Discovery

Many chemical and biological systems are 'complex systems' that exhibit emergent properties and behaviour often not well modelled by reductionist approaches. Novel complex systems science tools such as neural networks, and other agent-based methods, genetic algorithms and genetic programming, artificial ant colonies, particle swarms, nonlinear methods, knot theory etc are finding increased application in chemistry and bioactive discovery and development (drugs and ag/vet agents). This symposium will provide an opportunity for participants to present their work on these new methods, and to probe the extent to which a complex systems science (CSS) approach to bioactive discovery is useful for developing new leads. It will challenge participants to explore other CSS methods in modelling chemical and biological systems and developing novel bioactive agents. The symposium will also probe the overlap between traditional computational approaches to drug discovery and development, ADMET modelling, and related fields and methods of complexity. The symposium is very broad based and will accept any papers relating to computational approaches to bioactive design, discovery and development, and complexity methods applied to chemistry and bioactive discovery.

Invited speakers include: Dimitris Agrafiotis (J&J); Gerry Maggiora (Arizona); Bennett Levitan (J&J); Bernard Testa (Lausanne); Tim Clark (Erlangen); John Finnigan (CSIRO); Frank Burden (Scimetrics); Prof. Yuzong Chen (NUS); Monty Kier (VCU); Val Gillett (Sheffield); Tudor Oprea; Martyn Ford; John Gasteiger (Erlangen); Jean-Fran=E7ois Truchon (Merck); Peter Stadler (Leipzig).

Contributed papers are very welcome.  All delegates wishing to present a paper (invited or contributed, oral or poster) must submit an abstract on-line. Please read the guidelines first. The electronic abstract system can then be accessed via the Online Abstract Login button on the web site.

The deadline for receipt of abstracts is 13th April 2005; late submissions will not be accepted.

I look forward to meeting you in Honolulu next December
--
Cheers,
Dave

Prof. David A. Winkler FRACI CChem CPChem    Email: dave.winkler ^^^ csiro.au  
CSIRO Centre for Complexity in Drug Design        Voice: 61-3-9545-2477
Senior Principal Research Scientist                Fax:  61-3-9545-2561
CSIRO Molecular Science                               or 61-3-9545-2446
Private Bag 10,Clayton South MDC 3169        http://www.csiro.au
Australia                                    http://www.molsci.csiro.au

Join us at CONNECT2005 (http://www.pco.com.au/connect2005/) 3-7 July 2005, the Royal Australian Chemical Institute's National Convention, the 11th Asian Chemical Congress in Seoul, August 24-26 2005 (http://www.11acc.org/), and Pacifichem 2005 in Honolulu December 15-20 (http://www.pacifichem.org).
--============_-1104136154==_ma============-- From chemistry-request@ccl.net Wed Feb 9 18:32:51 2005 Received: from vic-ironport-ext-out2.csiro.au (vic-ironport-ext-out2.csiro.au [150.229.64.38]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j19NWlOS016865 for ; Wed, 9 Feb 2005 18:32:48 -0500 Received: from exgw1-mel.nexus.csiro.au (138.194.3.56) by vic-ironport-ext-out2.csiro.au with ESMTP; 10 Feb 2005 09:02:31 +1100 X-BrightmailFiltered: true X-Brightmail-Tracker: AAAAAQAAA+k= X-IronPort-AV: i="3.88,190,1102251600"; d="scan'208,217"; a="25466441:sNHT36929724" Received: from [138.194.51.27] ([138.194.51.27]) by exgw1-mel.nexus.csiro.au with Microsoft SMTPSVC(5.0.2195.6713); Thu, 10 Feb 2005 09:02:29 +1100 Mime-Version: 1.0 Message-Id: Date: Thu, 10 Feb 2005 09:02:19 +1100 To: chemistry ^^^ ccl.net From: Dave Winkler Subject: Major Asian chemical congress in Seoul in August Cc: mcollins ^^^ pharm.usyd.edu.au Content-Type: multipart/alternative; boundary="============_-1104135945==_ma============" X-OriginalArrivalTime: 09 Feb 2005 22:02:31.0433 (UTC) FILETIME=[0D628790:01C50EF3] X-Spam-Status: No, hits=4.1 required=7.5 tests=HTML_40_50,HTML_FONT_BIG, HTML_MESSAGE,NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net --============_-1104135945==_ma============ Content-Type: text/plain; charset="iso-8859-1" ; format="flowed" Content-Transfer-Encoding: quoted-printable 11th ASIAN CHEMICAL CONGRESS Seoul, Korea, August 24-26 2005 http://www.11acc.org The Asian Chemical Congress (ACC) is a major=20 chemistry convention held at two yearly intervals=20 by the Federation of Asian Chemical Societies=20 (FACS) which represents the chemical societies of=20 Asian and Oceanic chemical societies. Chemists=20 > from the member societies will gather in Seoul to=20 strengthen the cooperation in chemical research &=20 development under the theme of "For the Quantum=20 Leap of Asian Chemistry". Plenary lecturers include... * M. Gr=E4tzel (EPFL, Switzeland) * A. Heeger (U. Penn, USA) * Y. T. Lee (Academia Sinica, Taipei) * R. Noyori (RIEKEN, Japan) * P. S. Song (Kumho. Korea) Call for papers. Please visit the web site and contribute papers=20 to the 11ACC symposia on the following topics... Analytical Chemistry * Analytical Chemistry of Nano/Micro-Sciences Biochemistry * Structural Genomics * Chemical Genomics & Proteomics Chemical Education * Chemical Education-The Central Path to Development and Process Electrochemistry * Electrochemistry for the 21st Century Environmental Chemistry * Assessment of Ecological and Human=20 Health Risk Associated with Environmental Contaminants =46ood Chemistry * Food Quality and Assessment in Asian Region Industrial Chemistry * Clean Chemical Technology * Polymer-Derived Ceramics and Their Applications Inorganic Chemistry * Nanostructured Materials * Dye-Sensitized Solar Cell * Bio-inorganic Chemistry * Chemistry of Macrocyclic Compounds * New Horizon in Organometallics * New Aspect of Polyoxometallate Chemistry Materials Chemistry * Porous Materials and Catalysis * Structure-Property Relationship of Solid State Materials * Chemistry and Applications of Carbon Nanotubes Medicinal Chemistry and Natural Products * Drug Lead Discovery from Nature and New Technologies Organic Chemistry * Frontiers in Organometallic Chemistry * Bioactive Molecules: Syntheses and Interactions Physical and Theoretical Chemistry * Chemical Dynamics in Gas and Condensed Phase * Cheminformatics for Drug Discovery and Development Polymer Chemistry * Polymeric Materials for Biotechnology * Polymers for Molecular Electronics and Displays -- Cheers, Dave Prof. David A. Winkler FRACI CChem CPChem Email: dave.winkler ^^^ csiro.au CSIRO Centre for Complexity in Drug Design Voice: 61-3-9545-2477 Senior Principal Research Scientist Fax: 61-3-9545-2561 CSIRO Molecular Science or 61-3-9545-2446 Private Bag 10,Clayton South MDC 3169 http://www.csiro.au Australia http://www.molsci.csiro.au Join us at CONNECT2005=20 (http://www.pco.com.au/connect2005/) 3-7 July=20 2005, the Royal Australian Chemical Institute's=20 National Convention, the 11th Asian Chemical=20 Congress in Seoul, August 24-26 2005=20 (http://www.11acc.org/), and Pacifichem 2005 in=20 Honolulu December 15-20=20 (http://www.pacifichem.org). --============_-1104135945==_ma============ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Major Asian chemical congress in Seoul in August
11th ASIAN CHEMICAL CONGRESS
Seoul, Korea, August 24-26 2005
http://www.11acc.org

The Asian Chemical Congress (ACC) is a major chemistry convention held at two yearly intervals by the Federation of Asian Chemical Societies (FACS) which represents the chemical societies of Asian and Oceanic chemical societies. Chemists > from the member societies will gather in Seoul to strengthen the cooperation in chemical research & development under the theme of "For the Quantum Leap of Asian Chemistry".

Plenary lecturers include...

        * M. Gr=E4tzel (EPFL, Switzeland)
        * A. Heeger (U. Penn, USA)
        * Y. T. Lee (Academia Sinica, Taipei)
        * R. Noyori (RIEKEN, Japan)
        * P. S. Song (Kumho. Korea)

Call for papers.

Please visit the web site and contribute papers to the 11ACC symposia on the following topics...

Analytical Chemistry
        * Analytical Chemistry of Nano/Micro-Sciences
Biochemistry
        * Structural Genomics
        * Chemical Genomics & Proteomics
Chemical Education
        * Chemical Education-The Central Path to Development and Process
Electrochemistry
        * Electrochemistry for the 21st Century
Environmental Chemistry
        * Assessment of Ecological and Human Health Risk Associated with Environmental
        Contaminants
Food Chemistry
        * Food Quality and Assessment in Asian Region
Industrial Chemistry
        * Clean Chemical Technology
        * Polymer-Derived Ceramics and Their Applications
Inorganic Chemistry
        * Nanostructured Materials
        * Dye-Sensitized Solar Cell
        * Bio-inorganic Chemistry
        * Chemistry of Macrocyclic Compounds
        * New Horizon in Organometallics
        * New Aspect of Polyoxometallate Chemistry
Materials Chemistry
        * Porous Materials and Catalysis
        * Structure-Property Relationship of Solid State Materials
        * Chemistry and Applications of Carbon Nanotubes
Medicinal Chemistry and Natural Products
        * Drug Lead Discovery from Nature and New Technologies
Organic Chemistry
        * Frontiers in Organometallic Chemistry
        * Bioactive Molecules: Syntheses and Interactions
Physical and Theoretical Chemistry
        * Chemical Dynamics in Gas and Condensed Phase
        * Cheminformatics for Drug Discovery and Development
Polymer Chemistry
        * Polymeric Materials for Biotechnology
        * Polymers for Molecular Electronics and Displays

--
Cheers,
Dave

Prof. David A. Winkler FRACI CChem CPChem    Email: dave.winkler ^^^ csiro.au  
CSIRO Centre for Complexity in Drug Design        Voice: 61-3-9545-2477
Senior Principal Research Scientist                Fax:  61-3-9545-2561
CSIRO Molecular Science                               or 61-3-9545-2446
Private Bag 10,Clayton South MDC 3169        http://www.csiro.au
Australia                                    http://www.molsci.csiro.au

Join us at CONNECT2005 (http://www.pco.com.au/connect2005/) 3-7 July 2005, the Royal Australian Chemical Institute's National Convention, the 11th Asian Chemical Congress in Seoul, August 24-26 2005 (http://www.11acc.org/), and Pacifichem 2005 in Honolulu December 15-20 (http://www.pacifichem.org).
--============_-1104135945==_ma============-- From chemistry-request@ccl.net Wed Feb 9 17:40:33 2005 Received: from imeil.udg.es (imeil.udg.es [130.206.45.97]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j19MeVOS013380 for ; Wed, 9 Feb 2005 17:40:32 -0500 Received: from imeil.udg.es (avirimeil.udg.es [130.206.45.95]) by imeil.udg.es (8.11.6/out/otb) with ESMTP id j19LK8421786 for ; Wed, 9 Feb 2005 22:20:08 +0100 Received: from manol.udg.es (manol.udg.es [130.206.127.227]) by imeil.udg.es (8.11.6/in/otb) with ESMTP id j19LK8n21743 for ; Wed, 9 Feb 2005 22:20:08 +0100 Received: from stark.udg.es (percy.udg.es [130.206.124.122]) by manol.udg.es (Postfix) with ESMTP id C21D4F2AEC for ; Wed, 9 Feb 2005 22:20:05 +0100 (CET) Message-ID: <420A7E43.20907 ## stark.udg.es> Date: Wed, 09 Feb 2005 22:18:59 +0100 From: Eduard Matito User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.0.2) Gecko/20021120 Netscape/7.01 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry ## ccl.net Subject: Printing CASSCF expansion coefficients Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.5 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 CCLers! Anyone knows how to print CAS the coefficients that expand the wfn in terms of its configuration state functions in a Gaussian.x calculation? CISD and CCSD coefficients are available, but in Iop's manual it says nothing about CAS calculations ... Thanks for your help, Eduard.