From owner-chemistry@ccl.net Wed Aug 6 08:07:00 2014 From: "jaleel uc jaleel.uc() gmail.com" To: CCL Subject: CCL: Open source pharma conference this week Message-Id: <-50389-140806014525-26818-9/BO6zVaZTSJV6IXPsFC1g- -server.ccl.net> X-Original-From: jaleel uc Content-Type: multipart/alternative; boundary=089e0116042039256004ffef7adf Date: Wed, 6 Aug 2014 11:15:19 +0530 MIME-Version: 1.0 Sent to CCL by: jaleel uc [jaleel.uc##gmail.com] --089e0116042039256004ffef7adf Content-Type: text/plain; charset=UTF-8 Dear All Forwarding all the presentation , mission and vision statements of Open Source consortium. 1.http://www.opensourcepharma.net/presentations.html 2.http://www.opensourcepharma.net/vision.html Jaleel On Mon, Jul 14, 2014 at 5:11 PM, jaleel uc jaleel.uc- -gmail.com < owner-chemistry]~[ccl.net> wrote: > > Sent to CCL by: "jaleel uc" [jaleel.uc\a/gmail.com] > The first, multi-day, global conference on open source pharma takes place > this > week at Rockefeller Foundation Bellagio Center in Italy. Representatives > from > WHO, Open Source Drug Discovery, Mdecins Sans Frontires, Open Society > Foundations, Drugs for Neglected Diseases Initiative, and Open Source > Malaria > will take part in the event, which runs July 16-18. > > We are trying to release as much information from the conference as > possible > online. Please follow along and participate by checking: > - www.opensourcepharma.net > > - www.facebook.com/opensourcepharma (you must be logged into > Facebook > to see the page) > > - www.twitter.com/OSPinfo > > - hashtag: #opensourcepharma > > > Thanks, > Jaleel > CSIR OSDD RESEARCH UNIT > Indian institute of science > Banglore> > > -- JALEEL --089e0116042039256004ffef7adf Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear All=C2=A0

=C2=A0 =C2=A0 =C2=A0 =C2= =A0Forwarding =C2=A0all the presentation =C2=A0, =C2=A0mission =C2=A0and vi= sion =C2=A0 statements =C2=A0of =C2=A0Open =C2=A0 Source =C2=A0 consortium.=
=C2=A0

1.http://www.opensourcepharma.net/presentati= ons.html

2.http://www.opensourcepharma.net/vision.html

Jaleel=C2=A0


On Mon, Jul 14, 2014 at 5:11 PM, jaleel uc jaleel.uc- -gmail.com <owner-chemistry]~[ccl.net> wrote= :

Sent to CCL by: "jaleel =C2=A0uc" [jaleel.uc\a/gmail.com]
The first, multi-day, global conference on open source pharma takes place t= his
week at Rockefeller Foundation Bellagio Center in Italy. Representatives fr= om
WHO, Open Source Drug Discovery, Mdecins Sans Frontires, Open Society
Foundations, Drugs for Neglected Diseases Initiative, and Open Source Malar= ia
will take part in the event, which runs July 16-18.

We are trying to release as much information from the conference as possibl= e
online. Please follow along and participate by checking:
- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0www.opensourcepharma.net

- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0www.facebook.com/opensourcepharma (you = must be logged into Facebook
to see the page)

- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0www.twitter.com/OSPinfo

- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0hashtag: #opensourcepharma


Thanks,
Jaleel
CSIR =C2=A0OSDD RESEARCH UNIT
Indian institute of science
Banglore



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--
=C2=A0JALEEL=
--089e0116042039256004ffef7adf-- From owner-chemistry@ccl.net Wed Aug 6 08:42:00 2014 From: "Jan Halborg Jensen jhjensen*chem.ku.dk" To: CCL Subject: CCL: Computational chemistry wiki Message-Id: <-50390-140806043254-32057-C4WQPSe/VkUrw2mPduGHwQ|*|server.ccl.net> X-Original-From: Jan Halborg Jensen Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Wed, 6 Aug 2014 08:32:43 +0000 MIME-Version: 1.0 Sent to CCL by: Jan Halborg Jensen [jhjensen-x-chem.ku.dk] Alan Hincliffe's Molecular Modeling for Beginners might be something you can use. There's also Heine et al.s Computational Chemistry Workbook. That being said, I increasingly drop textbooks and instead assign reading/videos available on the web and make my own if need be. Chris Cramer has lots of video lectures on Comp Chem: http://pollux.chem.umn.edu/8021/Lectures/ My group has developed the Molecule Calculator (http://molcalc.org) designed specifically to incorporate molecular modeling into chemistry courses. You can read more about it here: http://molecularmodelingbasics.blogspot.dk/search/label/molecule%20calculator Finally, I have developed some GAMESS tutorials, so it if you are interested in using GAMESS have a look at: http://molecularmodelingbasics.blogspot.dk/search/label/gamess and http://molecularmodelingbasics.blogspot.dk/search/label/teaching%20molecular%20modeling Best regards, Jan ________________________________________ > From: owner-chemistry+jhjensen==chem.ku.dk,,ccl.net [owner-chemistry+jhjensen==chem.ku.dk,,ccl.net] on behalf of rjensen ~~ ualberta.ca [owner-chemistry,,ccl.net] Sent: Wednesday, August 06, 2014 1:26 AM To: Jan Halborg Jensen Subject: CCL: Computational chemistry wiki Sent to CCL by: rjensen++ualberta.ca I'm talking about a course where the students learn to use computational software, not learn the underlying mathematics. In the extreme, they would see the Schrödinger equation with an expanded potential. Truncation at the first term (harmonic oscillator) would approximate molecular mechanics. There would be no solution of the SE, but students would then learn that MM is commonly used to investigate bio molecular systems and such things as protein binding, etc. Estimating the next few terms would approximate semi-empirical methods. Again, there would be no solution of this SE, but students would learn where semi-empirical methods are commonly used. ... This would continue with DFT, ab initio, and up to MRCI, etc. Again, no mathematics, but a focus on understanding the capabilities and limitations of the methods, the available software, and an analysis of the results compared with experimental data. Another emphasis will be on method validation so that students can validate new methods when they are released and with increasing computing power. With this knowledge, these skills could be applied in advanced physical, organic, inorganic, and biochemistry courses. And of course in their future careers. Students interested in the underlying mathematics could take a senior or graduate-level course in quantum chemistry. I'm familiar with Hehre's book, and the examples therein would be updated and made available on the wiki, with the permission of Wavefunction. Dr. Roy Jensen (==========)-----------------------------------------¤ Lecturer, Chemistry E5-33F, University of Alberta 780.248.1808 On Tue, 5 Aug 2014 18:04:23 -0400, you wrote: >What do you mean by "computational chemistry"? Is this a synonym of quantum mechanics, or does it include classical mechanics and/or molecular modeling? I assume drug design/med chem/applications of modeling is taught in a separate course later in the student's progression? > >Leach did a book on modeling, and Cramer did one on Computational Chemistry. Looking at Amazon, there's a whole lot of looked-at books when you search for these two. Tim Clark did one back in the mid-80's which is one of the first I recall. It's an older, well-published field. > >If it's applied QM you're looking for, didn't Warren Hehre with Wavefunction do several books/courses on this? > >Joe Leonard >On Aug 5, 2014, at 2:44 PM, rjensen .. ualberta.ca wrote: > >> >> Sent to CCL by: rjensen/a\ualberta.ca >> Colleagues >> >> Computational chemistry is beginning to be taught as a second year >> course at some institutions, often as the *first* physical chemistry >> course taken by students. Taught from a minimized-mathematical >> perspective, this course may potentially not scare students from >> physical chemistry AND would give students a foundation for applying >> computational chemistry in their senior organic, inorganic, >> biochemistry, and physical chemistry courses. >> >> I'm just wondering if there are any instructional resources (textbook, >> etc.) that might be suitable for this course? If nothing is available, >> I have discussed the idea of creating a wiki. >> >> Thanks, >> Dr. Roy Jensen >> (==========)-----------------------------------------¤ >> Lecturer, Chemistry >> E5-33F, University of Alberta >> 780.248.1808http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Wed Aug 6 21:09:00 2014 From: "Guenter Grethe ggrethe,,att.net" To: CCL Subject: CCL: Call for Applications - CINF Scholarships 2015 Message-Id: <-50391-140806204552-16748-Eh+5Z5Ma9/apn2U05cJb0A++server.ccl.net> X-Original-From: "Guenter Grethe" Date: Wed, 6 Aug 2014 20:45:51 -0400 Sent to CCL by: "Guenter Grethe" [ggrethe-,-att.net] CINF Scholarship for Scientific Excellence Co-sponsored by InfoChem and Springer The international scholarship program of the Division of Chemical Information (CINF) of the American Chemical Society (ACS) co-sponsored by InfoChem (www.infochem.de) and Springer (www.springer.com) is designed to reward students in chemical information and related sciences for scientific excellence and to foster their involvement in CINF. Up to three scholarships valued at $1,000 each will be awarded at the 249th ACS National Meeting in Denver, CO, March 22 26, 2015. Student applicants must be enrolled at a certified college or university; postdoctoral fellows are also invited to apply. They will present a poster during the Welcoming Reception of the Division on Sunday evening at the National Meeting. Additionally, they will have the option to show their poster at the Sci-Mix session on Monday night. Abstracts for the poster must be submitted electronically through MAPS, the abstract submission system of ACS. To apply, please inform the Chair of the selection committee, Guenter Grethe at ggrethe-.-att.net, that you are applying for a scholarship. Submit your abstract at http://abstracts.acs.org using your ACS ID. If you do not have an ACS ID, follow the registration instructions and submit your abstract in the CINF program in the session CINF Scholarship for Scientific Excellence. MAPS will be open for abstract submissions from August 25, 2014, to October 17, 2014. Additionally, please send me a 2,000-word abstract in electronic form by January 31,2015, describing the work to be presented. Any questions related to applying for one of the scholarships should be directed to the same e-mail address. Winners will be chosen based on contents, presentation and relevance of the poster and they will be announced during the Sunday reception. The contents shall reflect upon the students work and describe research in the field of cheminformatics and related sciences. Guenter Grethe About InfoChem InfoChem GmbH based in Munich, Germany, is a market leader in structure and reaction handling and retrieval. Founded in 1989, InfoChem focuses on the production and marketing of new chemical information products, including structural and reaction databases, and the development of software tools required for these applications. The main software tools provided are the InfoChem Fast Search Engine (ICFSE), the InfoChem Chemistry Cartridge for Oracle (ICCARTRIDGE) and the widely used InfoChem reaction classification algorithm CLASSIFY. InfoChem distributes one of the largest structural and reaction files worldwide, currently containing 7 million organic compounds and facts and 4 million reactions covering the chemical literature published since 1974 (SPRESI). In addition, InfoChem provides tools for the automatic recognition and extraction of chemical entities and their conversion into chemical structures as well as the semantic enrichment of chemical science documents. Springer GmbH (Berlin) has held a majority interest in InfoChem since 1991. For more infromation go to www.infochem.de