From chemistry-request@ccl.net Sat Jun 18 22:57:38 2005 Received: from web88003.mail.re2.yahoo.com (web88003.mail.re2.yahoo.com [206.190.37.190]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j5J2vaSs013068 for ; Sat, 18 Jun 2005 22:57:36 -0400 Received: (qmail 88564 invoked by uid 60001); 19 Jun 2005 02:57:35 -0000 Message-ID: <20050619025735.88562.qmail[at]web88003.mail.re2.yahoo.com> Received: from [128.100.251.23] by web88003.mail.re2.yahoo.com via HTTP; Sat, 18 Jun 2005 22:57:35 EDT Date: Sat, 18 Jun 2005 22:57:35 -0400 (EDT) From: Loan Huynh Reply-To: huynhkl2000[at]yahoo.ca Subject: Help: Unit of Solubility Parameter To: chemistry[at]ccl.net In-Reply-To: <42AD9580.4000906[at]purdue.edu> MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-1537843532-1119149855=:88114" Content-Transfer-Encoding: 8bit X-Spam-Status: No, score=1.4 required=5.0 tests=DNS_FROM_RFC_ABUSE, FROM_ENDS_IN_NUMS,HTML_20_30,HTML_MESSAGE autolearn=no version=3.0.3 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net --0-1537843532-1119149855=:88114 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi CCL, Could someone please help me with the problem that I have right now with the unit of the solubility parameter. I'm currently calculate the solubility parameter using the scripts file provide by CERIUS. The script file calculated the cohesive density energy and solubility parameter. As I know the solubility parameter (delta) have different unit: (MPa)1/2 or (J/cm3)1/2 or (cal/cm3)1/2. In the scripts file, they defined that: (cal/cm3)1/2 = 2.0455 (J/cm3)1/2. However, when I search the internet, it appearred that: (J/cm3)1/2 = 2.0455 (cal/cm3)1/2 and (MPa)1/2 = 2.0455 (cal/cm3)1/2 I have no idea who are right here. I mean the scripts file is provided by CERIUS. Thank you very much for your help. LH Aaron Deskins wrote: Summary: I'm looking for a review of term symbols- particularly molecular. Can anyone recommend a review article or book? _______________ Hi. Check Haken and Wolf's "Molecular Physics and Elements of Quantum Chemistry" Regards, Ojwang JGO --------------------- Eindhoven University, The Netherlands _______________ For diatomic molecules, may I suggest the classic: G. Herzberg, Spectra of Diatomic Molecules. For polyatomic molecules, master group theory. F. A. Cotton's text is an excellent place to start. Wayne E. Steinmetz Carnegie Professor of Chemistry Woodbadge Course Director Chemistry Department Pomona College -= 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 -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com --0-1537843532-1119149855=:88114 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Hi CCL,
   Could someone please help me with the problem that I have right now with the unit of the solubility parameter.
    I'm currently calculate the solubility parameter using the scripts file provide by CERIUS.  The script file calculated the cohesive density energy and solubility parameter.   As I know the solubility parameter (delta) have different unit: (MPa)1/2 or (J/cm3)1/2 or (cal/cm3)1/2. 
In the scripts file, they defined that:
     (cal/cm3)1/2 = 2.0455 (J/cm3)1/2.
However, when I search the internet, it appearred that:
    (J/cm3)1/2 = 2.0455 (cal/cm3)1/2    
and
    (MPa)1/2 = 2.0455 (cal/cm3)1/2
 
I have no idea who are right here.  I mean the scripts file is provided by CERIUS.
 
Thank you very much for your help.
 
LH

Aaron Deskins <ndeskins[at]purdue.edu> wrote:
Summary:

I'm looking for a review of term symbols- particularly molecular. Can
anyone recommend a review article or book?

_______________

Hi.

Check Haken and Wolf's "Molecular Physics and Elements of Quantum Chemistry"


Regards,
Ojwang JGO
---------------------
Eindhoven University,
The Netherlands


_______________

For diatomic molecules, may I suggest the classic: G. Herzberg, Spectra
of Diatomic Molecules. For polyatomic molecules, master group theory.
F. A. Cotton's text is an excellent place to start.

Wayne E. Steinmetz
Carnegie Professor of Chemistry
Woodbadge Course Director
Chemistry Department
Pomona College




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http://mail.yahoo.com --0-1537843532-1119149855=:88114-- From chemistry-request@ccl.net Sat Jun 18 23:36:52 2005 Received: from ipex1.johnshopkins.edu (ipex1.johnshopkins.edu [162.129.8.141]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5J3al9F028490 for ; Sat, 18 Jun 2005 23:36:47 -0400 Received: from jhem1.jhmi.edu (HELO jhumail.jhu.edu) (162.129.8.22) by ipex1.johnshopkins.edu with ESMTP; 18 Jun 2005 22:36:38 -0400 X-BrightmailFiltered: true X-Brightmail-Tracker: AAAAAA== X-IronPort-AV: i="3.93,211,1115006400"; d="scan'208"; a="71102727:sNHT31158614" Received: from [70.22.52.24] by jhumail.jhu.edu (mshttpd); Sat, 18 Jun 2005 22:36:37 -0400 From: SANDEEP KUMAR To: Xavier.Deupi~at~stanford.edu, Mireille Krier Cc: chemistry~at~ccl.net Reply-To: kumarsan~at~jhu.edu Message-ID: Date: Sat, 18 Jun 2005 22:36:37 -0400 X-Mailer: Sun Java(tm) System Messenger Express 6.1 HotFix 0.11 (built Jan 28 2005) MIME-Version: 1.0 Content-Language: en Subject: Re: CCL:Alpha Helix kink X-Accept-Language: en Priority: normal Content-Type: text/plain; charset=us-ascii Content-Disposition: inline Content-Transfer-Encoding: 7bit X-Spam-Status: No, score=0.6 required=5.0 tests=FORGED_RCVD_HELO, FROM_ENDS_IN_NUMS autolearn=no version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Hi Mireille and Deupi, Kinks in alpha helices can also be caused by water molecules hydrogen bonding with the helix backbone are the region of kinks. Second, The kinks are usually spread over a region rather than being caused by just single residues and non-proline residues are often found in the kink regions. I also found Plots of local bending angles as calculated by HELANAL and also the i,i+4 N--O distance are a reliable way to locate the kink regions in the helices. While one can calculate kink angles, such calculations fit straight lines to two parts of the helix separated the kink region. But in reality, these parts of the helix may also be curved. This is particularly true for longer helices. Hence, calculations of the kink angles may not be very accurate in such cases simpply because straight lines do not fit the two parts well. This was the reason why I did not include kink angles calculations routine in the HELANAL when I wrote it more than 10 years ago. Instead, HELANAL characterizes t he alpha helical geometry without any prior assumptions and a helix is classified as kinked, if a local bending angle in the middle of the helix (That is not in the first or last turn of the helix) is more than 20 degrees. If you would like to analyze the causes of kinks and the residues responsible for helix kinks then I guess locating the kink regions using HELANAL would be good. But HELANAL would not compute kink angles. Please let me know if you require such routine as well, I'll search in my programs and send it to you. Yours sincerely, Sandeep Kumar ------------------------------------------------------------------- Dr. Sandeep Kumar, Associate Research Scientist, Johns Hopkins University Department of Biology, 106 Mudd Hall, 3400 N. Charles Street, Baltimore, MD 21218, USA. Phone: 410-516-8433, Email: kumarsan~at~jhu.edu. URL: http://myprofile.cos.com/Kumarsan. or https://jshare.johnshopkins.edu/skumar23/public_html/ ----- Original Message ----- From: Xavier Deupi Date: Friday, June 17, 2005 1:18 pm Subject: CCL:Alpha Helix kink > Hi Mireille, > > You can also use HelAnal (Bansal et al. J Biomol Struct Dyn. 2000 > Apr;17(5):811-9) to detect and measure local distortions of the > helical > structure, in terms of local (i.e. per residue) bend and twist > angles. > You can see an application to Pro-kinked alpha-helices in Deupi et > al., > Biophys J. 2004 Jan;86(1 Pt 1):105-15. > > Hope this helps, > > xavi > > Mireille Krier wrote: > > > Dear CCLers, > > > > we are looking for a tool that can detect (because not always > induced > > by proline) > > and measure the angle of an kink in an alpha helix. > > Any suggestions? > > We found in the literature SWINK, (Cordes et al., Sansom Group) > > was developed to estimate the kink and swivel angle of TM small > alpha, > > Greek-helices. > > Any ideas, if this is available? > > > > Many thanks in advance to the community for the any help provided. > > > > Mireille Krier > > > > -- > Xavier Deupi, Ph.D. > Department of Molecular and Cellular Physiology > Beckman Center for Molecular and Genetic Medicine (B161) > 279 Campus Drive, Stanford University School of Medicine > Stanford, CA 94305 (USA) > > E-mail: Xavier.Deupi~at~stanford.edu > Phone: +1 (650) 725-6497 > Fax : +1 (650) 725-8021 > > > -= 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, > pleaseuse the Web based form from CCL Home Page > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+-+ > > > > > From chemistry-request@ccl.net Sat Jun 18 18:59:04 2005 Received: from web41201.mail.yahoo.com (web41201.mail.yahoo.com [66.218.93.34]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j5IMwwhI013970 for ; Sat, 18 Jun 2005 18:58:58 -0400 Received: (qmail 40397 invoked by uid 60001); 18 Jun 2005 22:58:57 -0000 DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; h=Message-ID:Received:Date:From:Subject:To:In-Reply-To:MIME-Version:Content-Type:Content-Transfer-Encoding; b=zHZ+9tcoCxJncKwtnO2I+Jw7joQ7+7guOuYXtEVBhIrIR9p3zgP1tnRYTxs+e0N08GH8FznDnvQI7K1WczcrYIkhgtwVfkX35CZRuhGL60taPmoX2oYBQL9zUotd35gqQA2a6n3RvsPVSycKm1pj0LWIPpSd/hSLCUS5f6t5M58= ; Message-ID: <20050618225857.40395.qmail[at]web41201.mail.yahoo.com> Received: from [157.182.90.41] by web41201.mail.yahoo.com via HTTP; Sat, 18 Jun 2005 15:58:57 PDT Date: Sat, 18 Jun 2005 15:58:57 -0700 (PDT) From: Robyn Ayscue Subject: Re: CCL:autodock3 dies upon launch with multiple errors To: chemistry[at]ccl.net In-Reply-To: MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Spam-Status: No, score=1.8 required=5.0 tests=DNS_FROM_RFC_ABUSE, DNS_FROM_RFC_POST autolearn=no version=3.0.3 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Yong, I tried the mkdpf3 command you gave me. I end up with this error: frodo 6@ /disk02/usr/local/autodock/dist305/share/mkdpf3 DPN_adt.out.pdbq 2c9q_HEMq_FLPq.pdbqs ________________________________________________________________________________ mkdpf3 (C) 1999, Garrett Morris, TSRI. Ligand = "DPN_adt.out.pdbq", Macromolecule = "2c9q_HEMq_FLPq.pdbqs". Making "DPN_adt.out.2c9q_HEMq_FLPq.dpf", based on the atom types found in "DPN_adt.out.pdbq" ...Using "dpf3gen". dpf3gen - Command not found Sorry, I could not create DPN_adt.out.2c9q_HEMq_FLPq.dpf ________________________________________________________________________________ But I DO have dpf3gen; I did a "find -name" in the c-shell and found it. Do you think it's just a matter of the path for the software not being set? Thanks for your help! Robyn --- Yong Liang Yang wrote: > Dear Robyn: > > In a command window in IRIX, > > try, > > # mkdpf3 .pdbq .pdbqs > > this will produce a ..dpf file, then > > try > > # autodock3 -p ..dpf -l > ..dlg& > > This might work if ADT could not launch the job. > > > > Cheers > > > Yong > > > > > > > > > On Fri, 17 Jun 2005, Robyn Ayscue wrote: > > > All, > > > > Sorry for the cross-post. > > > > I'm running AutoDockTools using autodock/autogrid > > version 3.05 on an SGI machine with IRIX 6.5.24. > I'm > > trying to dock an effector molecule in the active > site > > of an enzyme (p450 2c9) with a substrate molecule > also > > present. Autogrid finishes out with no problems, > but > > autogrid dies immediately upon launch with the > > following errors: > > > > > > Can't find ".dpf" in the dock-parameter filename. > > > > AutoDock needs the extension of the grid parameter > > file to be ".gpf" > > and that of the docking parameter file to be > ".dpf". > > > > > /disk02/usr/local/autodock/dist305/bin/sgi4D.IRIX64_6.5_R10000/autodock3: > > Wrong number of x grid-points in grid-map file > > "2c9q_HEMq_FLPq.A.map". > > > /disk02/usr/local/autodock/dist305/bin/sgi4D.IRIX64_6.5_R10000/autodock3: > > Use either 32 or 1129013060 throughout! > > > /disk02/usr/local/autodock/dist305/bin/sgi4D.IRIX64_6.5_R10000/autodock3: > > ERROR: Using wrong grid-map file. > > > > > /disk02/usr/local/autodock/dist305/bin/sgi4D.IRIX64_6.5_R10000/autodock3: > > Aborting... > > > > > /disk02/usr/local/autodock/dist305/bin/sgi4D.IRIX64_6.5_R10000/autodock3: > > Unsuccessful Completion. > > > > > > First it complains about not being able to find a > > docking parameter file with .dpf as the suffix, > but > > the file DOES have a .dpf suffix and it is listed > as > > having one in the command that is typed in the > command > > line used to launch autodock. The .dpf file looks > fine > > as far as I can tell, compared to other .dpf files > > I've used for other docking runs that have > completed > > successfully. > > > > The next thing it complains about is the differing > > number of grid points. It keeps referring to the > > number "1129013060" but I can't find that number > in > > any of the grid-map files. The number of x- grid > > points in all grid-map files is the same. > > > > Autodock comes to the conclusion that I'm using > the > > wrong grid-map files, but the files I'm using ARE > the > > correct files (I checked and double-checked). > > > > If anyone has had experience with this kind of > error > > message and knows how to resolve it, I'd > appreciate > > any input. Thanks much! > > > > Robyn Ayscue > > rayscue[at]hsc.wvu.edu > > kajsicat[at]yahoo.com > > > > > > > > > > > > > > > ____________________________________________________ > > Yahoo! Sports > > Rekindle the Rivalries. Sign up for Fantasy > Football > > http://football.fantasysports.yahoo.com > > > > > > > > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST[at]ccl.net > > HOME Page: http://www.ccl.net | Jobs Page: > http://www.ccl.net/jobs > > > > use the Web based form from CCL Home Page > > > > > > > > > > > > > -= 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 > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > > ____________________________________________________ Yahoo! Sports Rekindle the Rivalries. Sign up for Fantasy Football http://football.fantasysports.yahoo.com From chemistry-request@ccl.net Sun Jun 19 05:19:17 2005 Received: from opterone.unito.it (opterone.unito.it [130.192.119.88]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5J9JBEa022145 for >ccl.net>; Sun, 19 Jun 2005 05:19:12 -0400 Received: (from root@localhost) by opterone.unito.it (8.13.3/8.13.3) id j5J9JAdS008668 for chemistry<>ccl.net; Sun, 19 Jun 2005 11:19:10 +0200 Received: from unito.it (chpc28.ch.unito.it [130.192.118.37]) by opterone.unito.it (8.13.3/8.13-unito) with ESMTP id j5J9JA27008619 for >ccl.net>; Sun, 19 Jun 2005 11:19:10 +0200 Message-ID: <42B5383A.B0B13641<>unito.it> Date: Sun, 19 Jun 2005 11:17:46 +0200 From: Chimica Teorica >unito.it> X-Mailer: Mozilla 4.79 [en] (Windows NT 5.0; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry<>ccl.net Subject: Re: CCL:CRYSTAL03 - References: >stex2.campus.tue.nl> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-scanner: scanned by Inflex 1.0.12.7 X-Spam-Status: No, score=0.1 required=5.0 tests=FORGED_RCVD_HELO,URG_BIZ autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net "Ojwang, J.G.O." wrote: > > Hi. > I somehow sorted out the LIM007 case for a different system. The > geometry was not correct! > What now bothers me about the present structure is that using a > visualisation package I see something not resembling crystal at all! > Reasons why the geometry inputs cannot be wrong are: (i) I've used > different sets of well documented theoretical and experimental > geometrical inputs with the same result (ii) other geometries for other > different structures, other space groups, are very much perfect and > gives me the right crystals. > My guess is (i) there is a bug in the crystal03 code as pertains to > space group 11, but I've been assured that crystal03 code space group is > bugfree (ii) maybe the structure(Na3AlH6) was assigned the wrong space > group. > > The geometry I used are as follows: > > (a =5.33, b=5.53, c=7.68, beta=90.103)(space group(P21/n) 11) > Al 0.0 0.0 0.0 > Na 0.0 0.0 0.5 > H 0.9897 0.4532 0.2535 > H 0.2281 0.3307 0.5437 > H 0.1608 0.2673 0.9366 > > I tried other different sets of geometrical inputs(experimental and > theoretical) with the same results. The program calculates alright but > the structure does not resemble a crystal at all. (Al should be six > coordinates in H) > > Well, let me hear your opinion. > > Best Regards, > Ojwang' > > BTW: What bothers me is (i) was the wrong space group assigned to > Na3AlH6 or is there a bug in crystal03 code in so far as space group 11 > is concerned. > > -----Original Message----- > From: Computational Chemistry List on behalf of Huub van Dam > Sent: Fri 6/17/2005 9:48 AM > To: chemistry<>ccl.net > Cc: > Subject: CCL:CRYSTAL03 - Help needed > Hi, > > I have been informed by our local CRYSTAL experts that most likely your > input geometry is wrong. Alternatively you may have a very diffuse > function in your basis set. LIM007 refers to the number of lattice > vectors needed to describe your system correctly. This number can get > exceedingly big if some atoms are too close together, or likewise if you > use too diffuse functions for crystal calculations in your basis set. > > Let me know if this does not solve your problems and I will progress it > further. > > Best wishes, > > Huub > > Ojwang, J.G.O. wrote: > > >Dear CCLnetters, > >Has anyone had experience with Crystal03? I've tried to run a system > but I get error messages to the effect that: > >(i) increase LIM007 > >(ii) neighbour list too big increase LIMBEC > >Any idea how I can do this. > >Futrther when I try to run a supercel I get an error message that 'file > size limit exceed'. How can i increase the limit of the file size. > >Waiting for an urgent response from any Crystal03 informed netter. > > > >Best Regards, > >Ojwang' JGO > > > >Eindhoven University of Technology, > >The Netherlands. > > > > Huub van Dam email: h.j.j.vandam<>dl.ac.uk > CCLRC Daresbury Laboratory phone: +44-1925-603933 > Daresbury, Warrington fax: +44-1925-603634 > Cheshire, UK > WA4 4AD > > -= 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 > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ In order to answer with a (hopefully) clear explanation we need more information on crystallographic data (we did not find Na3 Al H3 in ICSD data base). The space group number is not enough to correctly generate the lattice from experimental data, it has to be specified the unique axis. This information is usually given with the complete alphabetic group name. For instance, space group 11 "contains" Patterson symmetry P 1 2/m 1 and P 1 1 2/m Waiting for more information, CRYSTAL support team Torino From chemistry-request@ccl.net Sun Jun 19 15:36:27 2005 Received: from server.ccl.net (ccl [127.0.0.1]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5JJaNRe015690 for ; Sun, 19 Jun 2005 15:36:23 -0400 Received: (from apache@localhost) by server.ccl.net (8.13.1/8.13.1/Submit) id j5JJaMWZ015689 for chemistry-.at.-ccl.net; Sun, 19 Jun 2005 15:36:22 -0400 Date: Sun, 19 Jun 2005 15:36:22 -0400 Message-Id: <200506191936.j5JJaMWZ015689-.at.-server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request-.at.-ccl.net using -f From: "Wendy, A., Warr" To: chemistry-.at.-ccl.net X-Web-Message-Number: 050619153443-15608 Subject: W:Focus issue of JCIM X-Spam-Status: No, score=-2.8 required=5.0 tests=ALL_TRUSTED autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Later this year I will be editing a special issue of the Journal of Chemical Information and Modeling (formerly J. Chem. Inf. Comput. Sci.) with a focus on collaboratories, virtual laboratories, grid computing and other e-science issues. I aim to contact all the best teams in this field with a view to getting them to submit a manuscript, with a deadline of September 1, 2005. I am hoping for a publication date early in 2006; papers would appear on the Web from the end of 2005. The Web manuscript submission page is at https://paragon.acs.org/paragon/index.jsp. It is important that you state in your cover letter that your paper is for my focus issue on e-science. Manuscripts will be peer reviewed, of course, so I cannot promise publication: only contributions that meet the usual standards of JCIM will be accepted. I am writing to you to encourage you to submit a manuscript and to help me publicize this exciting venture. I do hope that you will be interested in giving me your support. Sincerely yours, Dr. Wendy A. Warr Associate Editor, ACS Journal of Chemical Information and Modeling Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./fax +44 (0)1477 533837 wendy-.at.-warr.com http://www.warr.com