From chemistry-request@server.ccl.net Mon Aug 12 04:04:02 2002 Received: from smtp2.ruc.dk ([130.225.220.70]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g7C841l30996 for ; Mon, 12 Aug 2002 04:04:01 -0400 Received: by smtp2.ruc.dk (Postfix, from userid 504) id 7420840AA8F; Mon, 12 Aug 2002 10:03:45 +0200 (CEST) Received: from virgil.ruc.dk (virgil.ruc.dk [130.225.220.110]) by smtp2.ruc.dk (Postfix) with ESMTP id 63C2440AA8C; Mon, 12 Aug 2002 10:03:44 +0200 (CEST) Received: from VIRGIL/SpoolDir by virgil.ruc.dk (Mercury 1.47); 12 Aug 02 10:03:44 +0100 Received: from SpoolDir by VIRGIL (Mercury 1.47); 12 Aug 02 10:03:42 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: Viktor Hornak Date: Mon, 12 Aug 2002 10:03:29 +0100 Subject: CCL:deuterated compounds in gaussian98 Reply-To: spanget@ruc.dk Cc: chemistry@ccl.net Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Message-ID: <28661F1236E@virgil.ruc.dk> Viktor Hornak: > I'd like to use Gaussian98 for comparing vibration spectra of > non-deuterated and deuterated form of the compound. I found > "ReadIsotopes" option of "Freq" keyword and tried to use it like > this (with isotope masses for all atoms after coordinate section): > > #P HF/6-31G* OPT FREQ(Raman,ReadIsotopes) > > I was wondering if someone could advise: (1) if such calculations > "make sense" and (2) why I don't see anything like "H-2" (only H-1) > in the output file under heading "Isotopes:". Any help is > appreciated... Dear Viktor, you should check that the right isotope masses appear in the G98 printout with the following layout: .. Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 2.01410 .. This indicates, e.g., that atom nr. 8 is hydrogen with nuclear mass 2.01410, i.e., deuterium. That the calculation "makes sense" should, of course, also be evidenced by the computed vibrational frequenced, for example, CD-stretches should show the appropriate shift relativce to CH-stretches, etc. - Good Luck! Jens >--< NB! Please note new mail address: =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Office: +45 4674 2710 Department of Chemistry Fax: +45 4674 3011 Roskilde University (RUC) Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget@ruc.dk DK-4000 Roskilde, Denmark http://virgil.ruc.dk/~spanget =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@server.ccl.net Sun Aug 11 20:24:33 2002 Received: from f04n07.cac.psu.edu ([128.118.141.35]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g7C0OWl17265 for ; Sun, 11 Aug 2002 20:24:32 -0400 Received: from computer (tnt1-161-94.cac.psu.edu [130.203.161.94]) by f04n07.cac.psu.edu (8.9.3/8.9.3) with SMTP id UAA338890 for ; Sun, 11 Aug 2002 20:24:32 -0400 Message-ID: <000a01c24197$d1dbb820$5ea1cb82@computer> From: "Edward N. Brothers" To: Subject: rotating a denity matrix Date: Sun, 11 Aug 2002 20:33:01 -0400 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0007_01C24176.49DF1BE0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4807.1700 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4807.1700 This is a multi-part message in MIME format. ------=_NextPart_000_0007_01C24176.49DF1BE0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable I working with the semiempirical methods such as AM1 and PM3 and = have question about rotating a denisty matrix. Suppose you have a = molecule at some spatial orientation and the density matrix = corresponding to that orientation. If you rotate the molecule to a new = orientation, how do you rotate the density matrix so it is still = correct. For example, if I have an HF molecule along the x axis and I move to = be along the z axis, the density that was previously in the F's px = orbital would now be in it's pz orbital. (to over-simplify a bit.) Does anyone know of a resource that explains how to do this for more = complicated molecules and orientations? Any help would be greatly = appreciated. Ed Brothers. Merz Group, Penn State. ------=_NextPart_000_0007_01C24176.49DF1BE0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
    I working with the = semiempirical=20 methods such as AM1 and PM3 and have question about rotating a denisty=20 matrix.  Suppose you have a molecule at some spatial orientation = and the=20 density matrix corresponding to that orientation.  If you rotate = the=20 molecule to a new orientation, how do you rotate the density matrix so = it is=20 still correct.
    For example, if I = have an HF=20 molecule along the x axis and I move to be along the z axis, the = density=20 that was previously in the F's px orbital would now be in it's pz = orbital. (to=20 over-simplify a bit.)
    Does anyone know of = a resource=20 that explains how to do this for more complicated molecules and=20 orientations?  Any help would be greatly appreciated.
 
        = Ed=20 Brothers.
        = Merz Group,=20 Penn State.
------=_NextPart_000_0007_01C24176.49DF1BE0-- From chemistry-request@server.ccl.net Mon Aug 12 10:12:14 2002 Received: from web12806.mail.yahoo.com ([216.136.174.41]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g7CECEl09845 for ; Mon, 12 Aug 2002 10:12:14 -0400 Message-ID: <20020812141212.6043.qmail@web12806.mail.yahoo.com> Received: from [203.87.150.242] by web12806.mail.yahoo.com via HTTP; Mon, 12 Aug 2002 07:12:12 PDT Date: Mon, 12 Aug 2002 07:12:12 -0700 (PDT) From: amor san juan Subject: AutoDock: ligand bumps receptor To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi all, All my docking experiments showed that ligand docks on the surface of protein which should not be. How did AutoDock community users cary on this problem. Hope for replies and thanks in advance. Amor __________________________________________________ Do You Yahoo!? HotJobs - Search Thousands of New Jobs http://www.hotjobs.com From chemistry-request@server.ccl.net Mon Aug 12 17:31:00 2002 Received: from eldorado.uits.indiana.edu ([129.79.1.70]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g7CLV0l21345 for ; Mon, 12 Aug 2002 17:31:00 -0400 Received: from macgw.chem.iupui.edu (macgw.chem.iupui.edu [134.68.137.71]) by eldorado.uits.indiana.edu (8.12.1/8.12.1/IUPO) with SMTP id g7CLUsQh025223 for ; Mon, 12 Aug 2002 16:30:54 -0500 (EST) Message-ID: Date: 12 Aug 2002 16:45:03 -0500 From: "Boyd" Subject: Boston meeting next week To: "OSC CCL" X-Mailer: Mail*Link SMTP for Quarterdeck Mail; Version 4.1.0 Dear CCLers, What are the significant breakthroughs in computational chemistry? You are invited to attend the Symposium on Emerging Technologies in Computational Chemistry, to be held at the ACS National Meeting. The symposium will be held on Tuesday afternoon, August 20, 2002, in Room 103 of the Hynes Convention Center, Boston, Mass. Six selected speakers will be competing for a $1000 prize sponsored by Schrodinger Inc., www.schrodinger.com The talks will be evaluated by a Panel of Experts consisting of: Prof. Curt Breneman Department of Chemistry, Rensselaer Polytechnic Institute. Prof. Jeffrey D. Evanseck Department of Chemistry and Biochemistry, Duquesne University. Prof. Amiram Goldblum Department of Medicinal Chemistry, Hebrew University of Jerusalem. Dr. Peter S. Shenkin Vice President, Software Development, Schrodinger, Inc., New York. Prof. Alexander Tropsha School of Pharmacy, University of North Carolina. Prof. Ralph A. Wheeler Department of Chemistry and Biochemistry, University of Oklahoma. The selected talks span the areas of quantum chemistry, molecular simulations, and molecular design. Come to the symposium and find out which speaker wins $1000. See you in Boston, Don Donald B. Boyd, Ph.D. Organizer, ACS Annual Symposium on Emerging Computational Technologies Department of Chemistry Indiana University-Purdue University at Indianapolis Indianapolis, Indiana 46202-3274, U.S.A. From chemistry-request@server.ccl.net Mon Aug 12 10:55:56 2002 Received: from mailer.gwdg.de ([134.76.10.26]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g7CEttl11685 for ; Mon, 12 Aug 2002 10:55:55 -0400 Received: from vrlab03.mpibpc.gwdg.de ([134.76.211.99] helo=mpi-bpc.mpg.de) by mailer.gwdg.de with esmtp (Exim 3.33 #11) id 17eGbm-0000m2-00 for chemistry@ccl.net; Mon, 12 Aug 2002 16:55:50 +0200 Message-ID: <3D57CC66.7040703@mpi-bpc.mpg.de> Date: Mon, 12 Aug 2002 16:55:34 +0200 From: Vlad Cojocaru User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:0.9.4) Gecko/20011126 Netscape6/6.2.1 X-Accept-Language: en-us MIME-Version: 1.0 To: CCL list Subject: Conferences Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Hi to all of you I would like to participate in a conference that deals with Molecular simulations and other topics of Computational Biochemistry at the end of this year or beginning of next year. Please let me know if you know appropiate conferences or workshops and also please give me some links, Thanks a lot in advance, vlad -- Vlad Cojocaru Max Planck Institut for Biophysical Chemistry Deparment: 060 Am Fassberg 11, 37077 Goettingen, Germany tel: ++49-551-201.1389 e-mail: Vlad.Cojocaru@mpi-bpc.mpg.de From chemistry-request@server.ccl.net Mon Aug 12 09:34:46 2002 Received: from sgofims02.ccs.ppg.com ([141.189.251.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g7CDYkl08203 for ; Mon, 12 Aug 2002 09:34:46 -0400 Received: by sgofims02.ccs.ppg.com with Internet Mail Service (5.5.2653.19) id ; Mon, 12 Aug 2002 09:34:46 -0400 Message-ID: <2195C52A2E0BD41190CB0090273F72E504390666@sgofusr09.ccs.ppg.com> From: "Deng, Jun" To: "'chemistry@ccl.net'" Cc: "'gaussian.com!help@gaussian.com'" Subject: Summary: TDDFT question Date: Mon, 12 Aug 2002 09:34:40 -0400 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain Thanks all for replying to the TDDFT question, following is the summary: Original message > Does anyone has experience in TDDFT calculation on a charged molecule? > I found that for neutral compounds, TDDFT generally gives smaller > excitation > energy than experiment (but good correlation). However, for charged > molecules, it gives much, much higher energy and no correlation. Why? > Any suggestion? 1) From Gaussian Dear Dr. Deng, I'm not aware of any systematic reason as to why TD-DFT would perform poorly for charged systems. The lack of correlation with experiment could be due to a number of reasons. This could be a case in which the functional or basis set used in not doing a very good job of describing the ground state of the charged system, and therefore the TD-DFT excited states are unreliable. Depending on whether your systems are positively or negatively charged, the basis set effects can be increased with respect to the calculations on the neutral systems. Additionally, if the excited state energies are much higher for the ionic systems than they are for the neutral species, this could be a reason that TD-DFT is doing a systematically poorer job on the charged species you are investigating. While it does not deal with charged systems, the following paper about basis set effects might be of interest to you: "A Comparison of the Electronic Transition Energies for Ethene, Isobutene, Formaldehyde, and Acetone Calculated Using RPA, TDDFT, and EOM-CCSD. Effect of Basis Sets.", K.B. Wiberg, A.E. de Oliveira, and G. Trucks, J. Phys. Chem. A, Volume 106, Number 16, 2002. Regards, Jim Hess ++++++++++++++++++++++++++ James Hess, Ph.D. Customer Support Scientist Gaussian, Inc. e-mail: help@gaussian.com ++++++++++++++++++++++++++ 2) From Dr. Egbert Zojer I did play around a bit with ologophenylenes varying the chain length and I found theat for excitations within the singlet and triplet manifolds the experimental results are extremely well reproduced (A. Pogantsch et al. J. Chem. Phys., in print), while for charged molecules the results were worse than those I obtained a few years ago using semiempirical methods (even when including diffuse basis functions). This effect is not totally cler to me yet, but obviously there seem to be some complications for charged molecules and TD- DFT (we are working on that) regards, egbert zojer ------------------------------------------------------------------------------ Univ.-Doz. Dr. Egbert Zojer Tel.:++43/316/873-8475 Advanced Materials Division Fax.:++43/316/873-8478 Institute of Solid State Physics Graz University of Technology e-mail.: egbert.zojer@tugraz.at Petersgasse 16, 8010 Graz, AUSTRIA http://www.cis.TUGraz.at/if/egbert.htm ------------------------------------------------------------------------------ 3)From Hatice Can [alphacan2000@yahoo.com] I have done some TDDFT excited state calculations for a large organic cation.My method was SVWN with 6-31G** level basis set. I have the energies was smaller than experimental but not too small. If I used the B3LYP with the same basis set, I had smaller energies that obtained with SVWN. Which DFT function did you use? Perhaps, you may change your dft function and may try higher basis set. I hope it helps.when you receive another reponses, I will be so glad, if you could summarise them. Best regards, Hatice From chemistry-request@server.ccl.net Mon Aug 12 10:34:41 2002 Received: from vytautas.vdu.lt ([193.219.38.33]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g7CEYbl11083 for ; Mon, 12 Aug 2002 10:34:41 -0400 Received: from vaidila.vdu.lt ([193.219.38.52] ident=mail) by vytautas.vdu.lt with esmtp for chemistry@ccl.net id 17eGHE-0001Jp-00; Mon, 12 Aug 2002 16:34:36 +0200 Received: from vejas.vdu.lt ([193.219.38.82] helo=TYREX) by vaidila.vdu.lt with esmtp for chemistry@ccl.net id 17eGNS-0006q1-00; Mon, 12 Aug 2002 16:41:02 +0200 Date: Mon, 12 Aug 2002 17:34:36 +0300 From: Arturas X-Mailer: The Bat! (v1.44) UNREG / CD5BF9353B3B7091 Reply-To: Arturas X-Priority: 3 (Normal) Message-ID: <2330392762.20020812173436@vaidila.vdu.lt> To: CCL Subject: CCL: ET at short distances Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Hello CCL'ers, Got qustion, if anybody back at work again :) It is postulated that in long range ET there is exponential dependence and the main factor controling ET is distance. Here is distances above 5 Angstroms. If we have two molecules at distance shorter than 5; say about 3-4 Å. How large can be ET deviation depending on structural arrengments for each other (Acceptor-Donor) ??? Can some orientation retard ET so that ET rate would drop significantly ??? Do any structural things play any influence in short distance or, in opposite, in short distances all depends on HOMO/LUMO properties saying roughly ??? Would like to get just any short profesinal comments. -- Best regards, Arturas Z. mailto:a3arzi@vaidila.vdu.lt http://biologija.vdu.lt/person/ziemar/index.html From chemistry-request@server.ccl.net Mon Aug 12 10:49:49 2002 Received: from alcides.host4u.net ([216.71.64.98]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g7CEnml11534 for ; Mon, 12 Aug 2002 10:49:49 -0400 Received: from saturn.simbiosys.ca (CPE014140015690.cpe.net.cable.rogers.com [24.157.155.189] (may be forged)) by alcides.host4u.net (8.11.6/8.11.6) with ESMTP id g7CEnaC25690 for ; Mon, 12 Aug 2002 09:49:36 -0500 Received: from simbiosys.ca (mars.simbiosys.ca [192.168.213.5]) by saturn.simbiosys.ca (Postfix) with ESMTP id AD7C2E6D for ; Mon, 12 Aug 2002 10:49:24 -0400 (EDT) Sender: aniko@simbiosys.ca Message-ID: <3D57CAF4.A0824ACE@simbiosys.ca> Date: Mon, 12 Aug 2002 10:49:24 -0400 From: Aniko Simon Organization: SimBioSys Inc. X-Mailer: Mozilla 4.78 [en] (X11; U; Linux 2.4.8-26mdk i686) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: CCL: Announcement: SPROUT 4.1 - program for de-novo design Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit SPROUT 4.1 Announcement ------------------------------------- SimBioSys Inc. is pleased to announce the release of SPROUT version 4.1. This version provides new, specific library to quickly generate peptides only. The use of this library is optional, i.e. the program can be still used with the standard library to generate a wide variety of small molecule drug candidates. Validation examples are included in the manual of the software package. SPROUT is an effective tool for the design of drug-like, biologically active molecules. It is an interactive system that can assist in several stages of the structure-based rational drug design process. It is used in the major pharmaceutical research centers around the world. The system is modularized and offers automatic methods for solving a number of problems in drug design. Powerfully, the user maintains control and is able to guide and modify each module for maximum versatility. SPROUT is the only de-novo ligand design tool guaranteed to find all solutions within the constraints defined by the input parameters. FUNCTIONS: * Detection of potential binding pockets. * Identification of favourable interaction regions for various forces, including: hydrogen bonding, hydrophobic, metal ion and covalent bonding interactions. * Docking of functional groups to the target sites. * Building novel chemical structures by fragment joining to fulfill the chemical and steric constraints of the binding site. * Scoring, sorting and clustering of the results. For further information please visit our website http://www.simbiosys.ca/ -- Aniko Simon Ph.D. t: (416) 741 4263 e: aniko@simbiosys.ca w: http://www.simbiosys.ca/ From chemistry-request@server.ccl.net Mon Aug 12 09:08:57 2002 Received: from mserv.itpa.lt ([193.219.53.20]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g7CD8vl07187 for ; Mon, 12 Aug 2002 09:08:57 -0400 Received: from mserv.itpa.lt (localhost [127.0.0.1]) by mserv.itpa.lt (8.12.5/8.12.4) with ESMTP id g7CD8kev031599 for ; Mon, 12 Aug 2002 15:08:51 +0200 (EET) (envelope-from tamulis@itpa.lt) Received: from localhost (tamulis@localhost) by mserv.itpa.lt (8.12.5/8.12.4/Submit) with ESMTP id g7CD8eQX031596 for ; Mon, 12 Aug 2002 15:08:46 +0200 (EET) X-Authentication-Warning: mserv.itpa.lt: tamulis owned process doing -bs Date: Mon, 12 Aug 2002 15:08:40 +0200 (EET) From: Arvydas Tamulis To: Subject: Coordinates of designed of supramolecules Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Colleagues, Would you please to inform free Linux/FreeBSD software for design of supramolecules and obtaining coordinates of entire supramolecules from separate sets of molecular coordinates. My problem is that I have obtained image (see http://www.ccl.net/supra.jpg) of my interesting supramolecule by using Molden+Paint but having no coordinates of entire supramolecule. Thanking your in advance. With best regards, Arvydas Tamulis ******************************************************************* Arvydas Tamulis Doctor of Natural Sciences, senior research fellow Institute of Theoretical Physics and Astronomy, Vilnius University, Theoretical Molecular Electronics Research Group, A. Gostauto 12, Vilnius 2600, Lithuania e-mails: TAMULIS@ITPA.lt or arvydas_tamulis@yahoo.com WEBsite: http://www.itpa.lt/~tamulis/ fax: +370-5-2125361 or +370-5-2124694 Phone: +370-2-620861 Home address: Didlaukio 27-40, Vilnius 2057, Lithuania Mobile phone: +370-6-9919397 ******************************************************************* From chemistry-request@server.ccl.net Mon Aug 12 23:39:49 2002 Received: (from ccl@localhost) by server.ccl.net (8.11.6/8.11.0) id g7D3dnf09062 for chemistry@ccl.net; Mon, 12 Aug 2002 23:39:49 -0400 Received: from mailpost.aist-nara.ac.jp (mailpost.aist-nara.ac.jp [163.221.80.20]) by ccl.net (8.11.6+Sun/8.11.6/OSC 2.1) with ESMTP id g7D2Aj304531 for ; Mon, 12 Aug 2002 22:10:46 -0400 (EDT) Received: from mailgate.aist-nara.ac.jp (mailgate.aist-nara.ac.jp [163.221.80.65]) by mailpost.aist-nara.ac.jp (Postfix) with SMTP id AEC3417FA8A for ; Tue, 13 Aug 2002 11:10:43 +0900 (JST) Received: (qmail 28203 invoked from network); 13 Aug 2002 11:10:40 +0900 Received: from viruscan.aist-nara.ac.jp (HELO tungstenn) (163.221.80.60) by mailgate.aist-nara.ac.jp with SMTP; 13 Aug 2002 11:10:40 +0900 Message-ID: <004a01c2426e$e3b486d0$4a8adda3@tungstenn> From: "dakshanamurthy sivanesan" To: chemistry@ccl.net Subject: help with INSIGHT2000 Date: Tue, 13 Aug 2002 11:12:35 +0900 MIME-Version: 1.0 X-Security: MIME headers sanitized on atlantis See http://www.impsec.org/email-tools/procmail-security.html for details. $Revision: 1.127 $Date: 2001-02-03 10:08:32-08 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0047_01C242BA.53846110" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 Dear CCLs, It may a very basic question about charged molecules , for my case its a = protein.=20 Actually protein contains 2 or more than three chains and each chain = have their ligand in the active site. But for my case I may want retain = only one chain and omit others, and claculate charges on it.=20 At this point, I am getting the follwowing problem: 1. If I consider all the chains as it is, it shows some what charges = looks less say (-1 or +1)=20 2. or else, If I reatain only one chain then charges are very high say = > from -8 to -28 for some cases=20 3. Please note I am using INSIGHT2000 I may want to know basic reason behind this. Could you please advise me in this regard, Thanks, Sincerely, Sivanesan ------=_NextPart_000_0047_01C242BA.53846110 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear CCLs,
 
This is my second e-mail message, I request you to please post it = to=20 CCLs:
 
It may a very basic question about charged molecules , for my case = its a=20 protein.
Actually protein contains 2 or more than three chains and each = chain=20 have their ligand in the active site. But for my case I may want = retain=20 only one chain and omit others, and claculate charges on it.
At this point, I am getting the follwowing problem:
1. If I consider all the chains as it is, it shows some what = charges=20 looks less say (-1 or +1) 
2. or else, If I reatain only one chain=20 then charges are very high say from -8 to -28 for some=20 cases 
3. Please note I am using INSIGHT2000
 
I may want to know basic reason behind this.
Could you please advise me in this regard,
 
Thanks,
Sincerely,
Sivanesan
 
 

 
------=_NextPart_000_0047_01C242BA.53846110-- From chemistry-request@server.ccl.net Mon Aug 12 20:40:07 2002 Received: from c001.snv.cp.net ([209.228.32.121]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g7D0e7l01990 for ; Mon, 12 Aug 2002 20:40:07 -0400 Received: (cpmta 26471 invoked from network); 12 Aug 2002 17:40:01 -0700 Received: from 209.228.32.132 (HELO mail.biorelation.com.criticalpath.net) by smtp.register-admin.com (209.228.32.121) with SMTP; 12 Aug 2002 17:40:01 -0700 X-Sent: 13 Aug 2002 00:40:01 GMT Received: from [64.2.62.77] by mail.biorelation.com with HTTP; Mon, 12 Aug 2002 17:40:00 -0700 (PDT) Content-Type: text/plain; charset=iso-8859-1 Content-Disposition: inline Content-Transfer-Encoding: 7bit MIME-Version: 1.0 To: chemistry@ccl.net From: charlie@biorelation.com Subject: New PharmTree 2.1 release X-Sent-From: charlie@biorelation.com Date: Mon, 12 Aug 2002 17:40:00 -0700 (PDT) X-Mailer: Web Mail 5.0.11-9 Message-Id: <20020812174001.5966.h018.c001.wm@mail.biorelation.com.criticalpath.net> BioRelation Corporation is proud to announce the release of new PharmTree2.1. PharmTree is a powerful fingerprinting and classification tool to assist drug discovery and new lead design. The new version includes not only the 2D fragment based fingerprinting and classification, but also includes the flexible 3D pharmacophore fingerprinting. It can be freely downloaded at http://www.biorelation.com web site for a limited time. To request a product key or send your comment, please send email to contact@biorelation.com. Charlie Peng, Ph.D. President BioRelation Corporation -- Shortcuts to leads! 5668 Drysdale Dr. San Jose, CA 95124 Phone: 408-621-6712 EMail: charlie@biorelation.com