From owner-chemistry@ccl.net Tue Oct 21 03:19:01 2008 From: "Oellien, F (Frank) frank.oellien .. sp.intervet.com" To: CCL Subject: CCL: GCC - Last Call for registration Message-Id: <-37957-081020122210-2893-YXbJnbOmsC5hbBy4FCLfLA|,|server.ccl.net> X-Original-From: "Oellien, F (Frank)" Content-class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 20 Oct 2008 17:42:39 +0200 MIME-Version: 1.0 Sent to CCL by: "Oellien, F (Frank)" [frank.oellien ~~ sp.intervet.com] Dear Colleagues, This is the last call to register for the upcoming 4. German Conference = on Chemoinformatics (http://www.gdch.de/gcc2008) to be held in Goslar, = Germany, November 9 - 11, 2008. You will find the online registration here: = http://www.gdch.de/vas/tagungen/tg/5327/anmeld__e.htm The deadline for registration is October 23, 2008.=20 You still can submit last minute poster abstracts until October 27, = 2008. 23 lectures and 64 posters will be presented from the fields of = Chemoinformatics and Drug Development, Molecular Modelling, = Computational Material Science and Nanotechnology and Chemical = Information during this international event. The detailed conference program and the abstracts are accessible online = http://www.gdch.de/vas/tagungen/tg/5327/scientific__e.htm) or can be = downloaded as PDF http://www.gdch.de/vas/tagungen/tg/5327/ggc_prog.pdf Furthermore, there will be two free software workshops right before the = conference opening on Sunday afternoon. CCG will offer a tutorial = session introducing new features of the 2008 release of MOE and Xemistry = will offer a tutorial introducing the scripting capabilities of the = chemical information processing toolkit CACTVS. Visit the conference website at www.gdch.de/gcc2008 for more = information. Kind regards and see you in Goslar. Frank Oellien, Conference Chairman Mit freundlichen Gr=FC=DFen / With kind regards=20 Dr. Frank Oellien BioChemInformatics Scientist Intervet Innovation GmbH Zur Propstei 55270 Schwabenheim, Germany E-Mail: frank.oellien(!)sp.intervet.com Phone: +49 (6130) 948 365 =09 Fax: +49 (6130) 948 517 =09 =20 Home http://www.intervet.com Sitz der Gesellschaft: Schwabenheim Amtsgericht Mainz, HRB 23 166 = Gesch=E4ftsf=FChrer: Dr. Peter Schmid -------------------------------------- This message and any attachments are solely for the intended recipient. If you are not the intended recipient, disclosure, copying, use or distribution of the information included in this message is prohibited -- please immediately and permanently delete. -------------------------------------- From owner-chemistry@ccl.net Tue Oct 21 05:14:00 2008 From: "Mateusz Galuszka ccs++fqs.pl" To: CCL Subject: CCL: Fujitsu Seminar in Cambridge - Last Call for Registrations Message-Id: <-37958-081021050724-15077-AIhF2efcaSuyWuUVhGDxwg/./server.ccl.net> X-Original-From: "Mateusz Galuszka" Date: Tue, 21 Oct 2008 05:07:20 -0400 Sent to CCL by: "Mateusz Galuszka" [ccs-$-fqs.pl] Dear CCL Subscribers, We would like to inform you that because of a few places still available we decided to extend the registration deadline for our seminar in Cambridge, UK (Cambridge Science Park, 30th October 2008) until 26th October 2008. If you haven't yet registered to our seminar and you would decide to do so, please do it as soon as possible as the number of free places is very limited. Please visit our website: http://www.fqs.pl/seminars/2008-10-30 to find out more about registration and schedule of the seminar. Best regards, Mateusz Galuszka -------------------------------------- Mateusz Galuszka FQS Poland, Fujitsu Group ul. Starowislna 13-15 31-038 Krakow Poland Tel: (+48) 12 429 43 45 Fax: (+48) 12 429 61 24 e-mail: ccs _ fqs.pl -------------------------------------- From owner-chemistry@ccl.net Tue Oct 21 06:20:01 2008 From: "andras.borosy^^givaudan.com" To: CCL Subject: CCL: software for predicting chemical environmental fate Message-Id: <-37959-081021060325-2138-Ph8lMWaIPUMF4XZgN1PYMA,+,server.ccl.net> X-Original-From: andras.borosy:_:givaudan.com Content-Type: multipart/alternative; boundary="=_alternative 00340D78C12574E9_=" Date: Tue, 21 Oct 2008 11:28:32 +0200 MIME-Version: 1.0 Sent to CCL by: andras.borosy---givaudan.com This is a multipart message in MIME format. --=_alternative 00340D78C12574E9_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable Try CATABOL! http://www.oasis-lmc.org/?section=3Dsoftware&swid=3D1 Regards, Dr. Andr=E1s P=E9ter Borosy Scientific Modelling Expert Fragrance Research Givaudan Schweiz AG - Ueberlandstrasse 138 - CH-8600 - D=FCbendorf -= =20 Switzerland T:+41-44-824 2164 - F:+41-44-8242926 - http://www.givaudan.com "Mario Citra citra],[syrres.com" =20 Sent by: owner-chemistry-$-ccl.net 29.09.2008 16:19 Please respond to "CCL Subscribers" To "Borosy, Andras " cc Subject CCL: software for predicting chemical environmental fate Sent to CCL by: "Mario Citra" [citra!A!syrres.com] For a good review of the fugacity models see: Mackay D, Paterson S, Shiu=20 WY (1992) Generic models for evaluating the regional fate of chemicals. Chemosphere 24 : 695-718.=20 Don Mackays group has lots of free software regarding this subject. http://www.trentu.ca/academic/aminss/envmodel/welcome.html There are some on-lie versions of these programs developed for somewhat specific applications. One for screening chemicals in the Great Lakes: http://glad.syrres.com/default.asp one for estimating persistence toxicity and bioaccumulation: http://www.pbtprofiler.net/ -----Original Message----- > From: owner-chemistry-,-ccl.net [mailto:owner-chemistry-,-ccl.net]=20 Sent: Saturday, September 27, 2008 4:38 PM To: Citra, Mario J.=20 Subject: CCL: software for predicting chemical environmental fate Sent to CCL by: "Chunhui Li" [baotogo2004]|[gmail.com] Dear All: I am looking for software (either free or not) which can predict the chemical partition between different compartments in the environment. All=20 I know so far is the EPIWIN fugacity model. and also, I really appreciate if anyone can point me some nice review papers about these models. Thanks in advance! Lilyhttp://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessagehttp://www.ccl.net/c= hemistry/sub=5Funsub.shtmlhttp://www.ccl.net/spammers.txt -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessagehttp://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage Subscribe/Unsubscribe:=20 http://www.ccl.net/chemistry/sub=5Funsub.shtmlJob: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt--=_alternative 00340D78C12574E9_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable
Try CATABOL!

http://www.oasis-lmc.org/?section=3D= software&swid=3D1

Regards,

Dr. Andr=E1s P=E9ter Borosy
Scientific Modelling Expert
Fragrance Research
Givaudan Schweiz AG  -  Ueberlandstrasse 138  -  CH-8600  -  D=FCbendorf  -  Switzerland
T:+41-44-824 2164  -  F:+41-44-8242926    -  http:= //www.givaudan.com



"Mario Citra cit= ra],[syrres.com" <owner-chemistry-$-ccl.net>
Sent by: owner-chemistry-$-ccl.net

29.09.2008 16:19
Please respond to
"CCL Subscribers" <chemistry-$-ccl.net>
To
"Borosy, Andras " <andras.borosy-$-givaudan.com>
cc
Subject
CCL: software for predicting chemical environmental fate






Sent to CCL by: "Mario Citra" [citra!A!syrres.com]
For a good review of the fugacity models see: Mackay D, Paterson S, Shiu WY
(1992) Generic models for evaluating the regional fate of chemicals.
Chemosphere 24 : 695-718.  

Don Mackays group has lots of free software regarding this subject.
http://www.trentu.ca/academic/aminss/envmodel/welcome.html

There are some on-lie versions of these programs developed for somewhat
specific applications.  One for screening chemicals in the Great Lakes= :

http://glad.syrres.com/default.asp

one for estimating persistence toxicity and bioaccumulation:

http://www.pbtprofiler.net/



-----Original Message-----
> From: owner-chemistry-,-ccl.net [mailto:owner-chemistry-,-ccl.net]
Sent: Saturday, September 27, 2008 4:38 PM
To: Citra, Mario J.
Subject: CCL: software for predicting chemical environmental fate


Sent to CCL by: "Chunhui  Li" [baotogo2004]|[gmail.com] Dear All:

I am looking for software (either free or not) which can predict the
chemical partition between different compartments in the environment. All I
know so far is the EPIWIN fugacity model. and also, I really appreciate if
anyone can point me some nice review papers about these models. Thanks in
advance!

Lilyhttp://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessagehttp://www.ccl.net/c= hemistry/sub=5Funsub.shtmlhttp://www.ccl.net/spammers.txt


-=3D This is automatically added to each message by the mailing script =3D-=      http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage
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Search Messages: http://www.ccl.net/htdig  (login: ccl, Password: search)
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--=_alternative 00340D78C12574E9_=-- From owner-chemistry@ccl.net Tue Oct 21 06:54:01 2008 From: "Jaccob Madhavan chemjaccob__yahoo.co.in" To: CCL Subject: CCL: About rotational TS Message-Id: <-37960-081021062135-6805-hmBQyYzyn33IWQ2ywAWb+g[-]server.ccl.net> X-Original-From: "Jaccob Madhavan" Date: Tue, 21 Oct 2008 06:21:31 -0400 Sent to CCL by: "Jaccob Madhavan" [chemjaccob%%yahoo.co.in] Dear CCLers, I have a problem to get the rotational transition state from one conformer to another conformer., for example syn betaine to anti betaine. How can I get the rotational ts and rotational barrier if Unwanted cyclization or dissociation results dihedral angle greater than 120 degree upon perfoming the scan calculations. Let me know what are the methods available to find the rotational TS. I would be greatly thankful if someone help me to solve this problem with best regards Jaccob From owner-chemistry@ccl.net Tue Oct 21 09:11:01 2008 From: "Utpal Sarkar utpalchemiitkgp:-:gmail.com" To: CCL Subject: CCL: Asking Help for Lumo Energy ! Message-Id: <-37961-081021090856-16501-46SE5f8Q5QZTUXYuIMsitw_+_server.ccl.net> X-Original-From: "Utpal Sarkar" Date: Tue, 21 Oct 2008 09:08:48 -0400 Sent to CCL by: "Utpal Sarkar" [utpalchemiitkgp(-)gmail.com] Dear CCL users, I want to know whether is it possible to calculate the LUMO energy of an atom using Herman Skillam code? I want to calculate actually the enery of an anionic system (Lets say carbon). But I am not quite sure whether the Herman Skilman code can give the energy of an anionic system or not? Any kinds of help is highly appreciated. Thanking you in advance. With best regards utpal From owner-chemistry@ccl.net Tue Oct 21 12:42:00 2008 From: "David Gallagher gallagher.da[*]gmail.com" To: CCL Subject: CCL: MOPAC2007 for Macintosh, now available Message-Id: <-37962-081021123829-8061-syM2I3ZlDGcdGmdqzELiPQ!=!server.ccl.net> X-Original-From: David Gallagher Content-Type: multipart/alternative; boundary="=====================_10978000==.ALT" Date: Tue, 21 Oct 2008 09:38:20 -0700 Mime-Version: 1.0 Sent to CCL by: David Gallagher [gallagher.da+*+gmail.com] --=====================_10978000==.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed MOPAC2007 for Macintosh MOPAC2007 complied for the Macintosh (including the new PM6 method) has just been released and is now available for download. MOPAC2007 is still free to academics for non-profit use. Visit http://www.cacheresearch.com/mopac.html for more information David Gallagher CACheResearch.com --=====================_10978000==.ALT Content-Type: text/html; charset="us-ascii" MOPAC2007 for Macintosh

MOPAC2007 complied for the Macintosh (including the new PM6 method) has just been released and is now available for download. 

MOPAC2007 is still free to academics for non-profit use.

Visit http://www.cacheresearch.com/mopac.html for more information


David Gallagher
CACheResearch.com --=====================_10978000==.ALT-- From owner-chemistry@ccl.net Tue Oct 21 13:17:00 2008 From: "Alexander Bagatur yants sasha[A]photonics.ru" To: CCL Subject: CCL: FW: Atomistix is now QuantumWise Message-Id: <-37963-081021124024-8251-hXK9gq9tkMHHpzy6TvlSpA(~)server.ccl.net> X-Original-From: "Alexander Bagatur'yants" Content-Language: ru Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="koi8-r" Date: Tue, 21 Oct 2008 20:00:14 +0400 MIME-Version: 1.0 Sent to CCL by: "Alexander Bagatur'yants" [sasha_+_photonics.ru] Dear CCL-ers, It is my great pleasure to forward you this message from Dr. Anders Blom = and to wish the newly born company great success and fruitful work. Best regards Prof. Alexander Bagatur'yants Photochemistry Center, Russian Academy of Sciences ul. Novatorov 7a, Moscow, 119421 Russia Phone:=9A (+7-495)-936-2588 (off) (+7-916)-531-7022 (mob) Fax:=9A=9A=9A (+7-495)-936-1255 E-mail:=9Asasha|photonics.ru bagaturyants|gmail.com -----Original Message----- > From: Anders Blom [mailto:anders.blom|quantumwise.com]=20 Sent: Monday, October 20, 2008 7:38 PM To: Alexandra Freidzon Cc: Alexander A. Bagatur'yants Subject: Atomistix is now QuantumWise Dear Alexandra, I'm writing to inform you that a new company (QuantumWise) will take over the rights to develop and sell Atomistix ToolKit and Virtual NanoLab, obligations for customer support, etc. All the details are not finalized (which is why there is not yet a proper web site etc), but very soon QuantumWise will in all practical aspects simply replace Atomistix (which ceases to exist). I also cc: Prof. Bagatur'yants, in reply to the note on the CCL list. Is it correct that you have a common interest in ATK? Anyway, in a few weeks we will release a fresh version of ATK, which the development team has worked on since the latest official build (2008.02). The focus has been on speed and memory, and we are very proud to announce that the new version is 2-5 times faster and uses 50% less memory! You can find some more information here: http://www.quantumwise.com/download/QuantumWise_ATK_VNL_2008.10.pdf At that time we can set up a proper trial license for you to evaluate the software, as we discussed after my visit to Moscow in June. I'm looking forward to hearing from you - please don't hesitate to ask me any questions you might have, technical or otherwise! Sincerely, Anders Blom -- Anders Blom, Ph.D. QuantumWise Aps Gyvelvej 20 DK-2680 Solr=DBd Strand Denmark www.quantumwise.com