On Aug 27, 2009, at = 5:20 PM, Steve George spgeorge{:}ucsd.edu wrote:

Sent to CCL by: "Steve George" = [spgeorge++ucsd.edu]
Is it possible to specify = different basis sets for
different = atoms in ADF? For instance, how do you code a job where carbon = atoms
use TZ2P and some metal atom = used QZ4P?

THanks in advance!

Steve = George
Dr. S.J.A. van Gisbergen
Chief Executive Officer
De = Boelelaan 1083
1081 HV Amsterdam
The Netherlands = =
vangisbergen*_*scm.com
http://www.scm.com
T: +31-20-5987626
F: +31-20-5987629

= --Apple-Mail-30-407083601-- From owner-chemistry@ccl.net Fri Aug 28 06:41:00 2009 From: "Noel M O Boyle baoilleach=gmail.com" To: CCL Subject: CCL: 2nd Call for Papers: Visual Analysis of Chemical Data: ACS Spring 2010 Message-Id: <-40102-090828063710-30199-CSQq6Bdg7LdhL0UAOZU43A^_^server.ccl.net> X-Original-From: "Noel M O Boyle" Date: Fri, 28 Aug 2009 06:37:05 -0400 Sent to CCL by: "Noel M O Boyle" [baoilleach[#]gmail.com] Second Call for Papers: Visual Analysis of Chemical Data 239th ACS National Meeting San Francisco, March 21-25, 2010 CINF Division ---------------------------------- Dear Colleagues, We are now accepting papers for an upcoming symposium focusing on innovative methods for visual representation and analysis of chemical data. Just as Edward Tufte has championed maximizing clarity and information content in statistical graphics, there is a need for methods to display chemical information that will maximize understanding, and allow rapid analysis and decision making. We invite you to submit contributions that address various aspects of visualization of chemical data (such as structures, SAR data, literature, patents) including, but not limited to, the following topics: * With an ever increasing pool of descriptors, along with new and more sophisticated machine learning methods, QSAR models are becoming more difficult to interpret. How can information on model reliability, the presence of activity cliffs, and the range of applicability of a model and other relevant model properties be easily depicted? * Recently, virtual worlds 3D such as Second Life have presented new opportunities and challenges for the representation of chemical data. What is the potential of such a medium in education and communicating with the chemistry community? * Social software allows for rapid and convenient sharing of chemical data. Examples include Google Spreadsheets, ManyEyes, DabbleDB, and wikis, including Wikipedia. What are the implications for chemical research and education? * The visualization of the contents of large chemical datasets presents particular problems. How can an overview of the dataset be visualized so that it presents both the nature of the contents as well as the degree of diversity and similarity within the dataset? How can different datasets be visually compared? * Depicting 3D chemical information in 2D involves a loss of information. However, innovative 2D visualization methods can restore the most relevant information. * Chemical information comprises a diverse array of data types including chemical structures and diagrams (2D and 3D), associated assay results, conformations, QSAR models and their predictions. The visualization and integration of all these data into a single interface that aids interpretation and analysis is a continuing challenge. We would also like to point out that sponsorship opportunities are available. The abstract submission system at http://abstracts.acs.org/chem/239nm is open for submissions until 19th October. Please contact Andrew, Jean-Claude or myself if you have any questions. Yours sincerely, Noel O'Boyle On behalf of the symposium organizers: Dr. Jean-Claude Bradley, Drexel University, PA bradlejc .. drexel.edu Dr. Andrew Lang, Oral Roberts University, OK alang .. oru.edu Dr. Noel OBoyle, Cambridge Crystallographic Data Centre, U.K. oboyle .. ccdc.cam.ac.uk From owner-chemistry@ccl.net Fri Aug 28 12:02:01 2009 From: "Anatoli Korkin a_korkin() yahoo.com" To: CCL Subject: CCL: And now something completely different! Message-Id: <-40103-090828120026-22189-NJCERXyXLJgcOr6eoKMvog(~)server.ccl.net> X-Original-From: Anatoli Korkin Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Date: Fri, 28 Aug 2009 09:00:07 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Anatoli Korkin [a_korkin**yahoo.com] > > Also, I would like to point out that the "fun" we are=0A> having when d= oing =0A> science (and we do) is very different from the "fun" of,=0A> say,= attending a =0A> rock concert. To me, the "fun" is when after a tedious=0A= > derivation, the=0A> pesky higher order terms cancel and I end up with a c= losed=0A> form result.=0A> Or, when after weeks of coding, debugging and te= sting, an=0A> idea I had=0A> turns out to be correct. Or, after half an hou= r of head=0A> scratching, I=0A> manage to solve a Sudoku labeled 'hard'. = =EF=BF=BDMaybe the=0A> closest analogy=0A> would be a strenuous hike to a s= pot with spectacular view.=0A> I think that=0A> this is the idea of fun tha= t we have to convey to the=0A> future generation.=0A=0A=0AThe stuff above i= s well written, sounds pathetic but it simply does not work in the nowadays= world. Sorry, if this sounds mocking but I recollect a conversation with o= ne smart young guy who complained that girls don't pay attention to clever= guys like him but always go for these stupid bullies with muscles. I advis= ed him to groom himself, use deodorant and clean his teeth. He first was of= fended but shortly after thanked me for an advice and in a short while I sa= w him with one of these "dream girls". She happened to be "smart" too and b= eing not ashamed of his new boyfriend to show up with on the parties her sc= ience grades sky rocketed soon :)=0A=0AYes, kids go to the rock concerts an= d sport arenas. This attracts them to music and sport. Soon after they star= t it, they find it all about sweat, hard work and tough competition, but th= ey are already in love... So let it be for science as well. If we are smart= let us not be whining and hiding in closet but compete with entertainers. = After all they also use the best technology available for their own benefit= . Why not reverse it and use their tricks to get the young souls back to th= inking and science. One warning ahead, don't forget the purpose of what you= do, entertainment is an equal drug for those who watch and those who make = it. It is like a headache or sleeping pill. If you take it knowledgeably fo= r purpose, it helps but it does not eliminate the cause of illness but can = make you addicted to the pill... =0A=0ACheers,=0AAnatoli Korkin=0Ak= orkin-at-nanoandgiga.com=0A=0A--- On Thu, 8/27/09, N. Sukumar nagams[a]rpi.= edu wrote:=0A=0A> From: N. Sukumar nagams[a]rpi.e= du =0A> Subject: CCL: And now something completely= different!=0A> To: "Korkin, Anatoli " =0A> Dat= e: Thursday, August 27, 2009, 4:52 PM=0A> =0A> Sent to CCL by: "N. Sukumar"= [nagams . rpi.edu]=0A> Hear-hear! Let us teach the FUN in science and scie= ntific=0A> concepts to=0A> school children and leave the grantsmanship cour= ses to=0A> graduate school.=0A> If that results in some attrition of less m= otivated=0A> students during=0A> graduate school, I think we can live with = that. Science is=0A> more than just =0A> a profession. Even those students = who turn away from=0A> science will be=0A> better off for their exposure to= the scientific method and=0A> scientific=0A> principles; society will bene= fit as a result.=0A> =0A> Dr. N. Sukumar=0A> Rensselaer Exploratory Center = for Cheminformatics Research=0A> http://reccr.chem.rpi.edu/ =0A> =3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DOriginal message text=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=0A> On Thu, 27 Aug 2009 16:10:22 EDT "Mark Zottola= =0A> mzottola[a]gmail.com" wrote:=0A> =0A> =0A> Sent to CCL by: Mark Zottol= a [mzottola!A!gmail.com]=0A> Normally I just read posts like this and let l= ife move=0A> on.=EF=BF=BD But I feel=0A> compelled to put in my two cents.= =0A> =0A> First, as a tool to get high school students interested in=0A> sc= ience, I=0A> think it is a GREAT idea!=EF=BF=BD I grew up learning about=0A= > valence shell=0A> electrons in circular orbits around a nucleus.=EF=BF=BD= Was that=0A> WRONG?=0A> Should I have been given a quantum mechanics text = at age 5=0A> and told to=0A> learn it or forget about chemistry?=EF=BF=BD T= his is a WONDERFUL=0A> idea to bring=0A> scientific concepts to students wh= o are barraged by (at=0A> least the=0A> American) media that "Science is Re= ally Hard!"=EF=BF=BD As a=0A> result great=0A> scientific minds get seduced= by the siren's call of=0A> money.=EF=BF=BD Instead=0A> these lost minds go= into Business and Finance.=EF=BF=BD If recent=0A> events are=0A> not enoug= h to convince people that poorly focused minds can=0A> bring=0A> great dest= ruction, there is no hope for you.=0A> =0A> Secondly, as a University profe= ssor who regularly mentored=0A> high school=0A> students, there is nothing = that kindles excitement more in=0A> young minds=0A> than the hope of unders= tanding.=EF=BF=BD I had students working=0A> on projects=0A> involving spec= ial relativity, kinetic behaviour of noble=0A> gases and=0A> even quantum m= echanics.=EF=BF=BD These students hungrily tore=0A> into their=0A> projects= because they had an understanding.=EF=BF=BD I did not=0A> use You-Tube or= =0A> other media sources.=EF=BF=BD I did it the old-fashioned=0A> way.=EF= =BF=BD=EF=BF=BDMany=EF=BF=BDhigh=0A> school students that experience true= =EF=BF=BDmentorship have an=0A> unbounded=0A> enthusiasm that translates in= to learning science in a way=0A> deeper and=0A> more fully than any classro= om.=0A> =0A> Finally, with all due respect - Science is FUN!=EF=BF=BD While= it=0A> is hard=0A> work, while there is much angst, it is still fun.=EF=BF= =BD We=0A> uncover the=0A> secrets of life, the mysteries of the universe!= =EF=BF=BD We have=0A> tools to help=0A> us see beyond the horizons.=EF=BF= =BD We share our knowledge in=0A> the hope of=0A> making a better world for= all of us.=EF=BF=BD We are Lewis and=0A> Clark, we are=0A> Captain Cook an= d Magellan, we are Sir Edmund Hillary, we=0A> are all that=0A> and somethin= g more!=EF=BF=BD How can this NOT be fun?=EF=BF=BD Ever=0A> play baseball a= nd=0A> been hit by a pitch, ever get beaten by a midfielder with=0A> freshe= r legs=0A> in the 80th minute,=EF=BF=BDever get an elbow when going up for = a=0A> rebound?=0A> Not fun, not at all, yet it is part of the joy of sports= =0A> that people=0A> endure all this!=EF=BF=BD Yeah we struggle with=0A> ex= periments,=EF=BF=BDderivations and=0A> confusing results, but we do it beca= use it is, in our=0A> hearts, fun!=0A> =0A> If science is not fun, please d= o find your life's work and=0A> enjoy that.=0A> Life is too short.=0A> =0A= > =0A> =0A> On Thu, Aug 27, 2009 at 12:57 PM, Mihaly Mezei=0A> Mihaly.Mezei= ]*[mssm.edu=0A> wrote:=0A> >=0A> >=0A> > Sent t= o CCL by: Mihaly Mezei=0A> [Mihaly.Mezei]_[mssm.edu]=0A> > > While I liked = your movie, I dont believe that=0A> this is a good=0A> =EF=BF=BDimpression = to=0A> > > convey to new or prospective students. It only=0A> sets them up = for=0A> > > inevitable disappointment when they find out that=0A> doing and= learning=0A> > > science is not really fun, but tedious, hard and=0A> ofte= n boring work=0A> (no one who ever=0A> > > debugged parallel code could dis= agree...) I don't=0A> want to depreciate my=0A> > > own profession, because= obviously the results of=0A> doing research are=0A> > > worth every bit of= effort. As an analogy, the=0A> Golden Gate Bridge=0A> > > surely is impres= sive, but I don't think it was=0A> fun to build.=0A> >=0A> > I agree with D= r. Steinbrecher.=0A> >=0A> > Also, I would like to point out that the "fun"= we are=0A> having when doing =0A> science (and we do) is very different fr= om the "fun" of,=0A> say, attending a =0A> rock concert. To me, the "fun" i= s when after a tedious=0A> derivation, the=0A> pesky higher order terms can= cel and I end up with a closed=0A> form result.=0A> Or, when after weeks of= coding, debugging and testing, an=0A> idea I had=0A> turns out to be corre= ct. Or, after half an hour of head=0A> scratching, I=0A> manage to solve a = Sudoku labeled 'hard'. =EF=BF=BDMaybe the=0A> closest analogy=0A> would be = a strenuous hike to a spot with spectacular view.=0A> I think that=0A> this= is the idea of fun that we have to convey to the=0A> future generation.=0A= > >=0A> > Mihaly Mezei=0A> >=0A> > Department of Structural and Chemical Bi= ology, Mount=0A> Sinai School of=0A> Medicine, NYU=0A> > Voice: =EF=BF=BD(2= 12) 659-5475 =EF=BF=BD Fax: (212) 849-2456=0A> > WWW (MSSM home): http://ww= w.mountsinai.org/Find%20A%20Faculty/profile.do?id=3D0000072500001497192632>= =0A> WWW (Lab home - software, publications): http://inka.mssm.edu/~mezei> = WWW (Department): http://atlas.physbio.mssm.edu> =EF=BF=BD =EF=BF=BD =EF=BF= =BDhttp://www.ccl.net/cgi-bin/ccl/send_ccl_message> =EF=BF=BD=0A> =EF=BF=BD= =EF=BF=BDhttp://www.ccl.net/cgi-bin/ccl/send_ccl_message> =EF=BF=BD=0A> = =EF=BF=BD =EF=BF=BDhttp://www.ccl.net/chemistry/sub_unsub.shtml> =EF=BF=BD= =0A> =EF=BF=BD =EF=BF=BDhttp://www.ccl.net/spammers.txthttp://www.ccl.net/c= gi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlJob:= =0A> http://www.ccl.net/jobshttp://www.ccl.net/spammers.txt=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3DEnd=0A> of original message text=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=0A> =0A> =0A> =0A> -=3D This is automatically added to each messa= ge by the=0A> mailing script =3D-=0A> To recover the email address of the a= uthor of the message,=0A> please change=0A> the strange characters on the t= op line to the ]|[ sign. You=0A> can also=0A> look up the X-Original-From: li= ne in the mail header.=0A> =0A> E-mail to subscribers: CHEMISTRY]|[ccl.net=0A= > or use:=0A> =C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_= message=0A> =0A> E-mail to administrators: CHEMISTRY-REQUEST]|[ccl.net=0A> or= use=0A> =C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_messa= ge=0A> =0A=0A> =C2=A0 =C2=A0 =C2=A0 http://www.ccl= .net/chemistry/sub_unsub.shtml=0A> =0A> Before posting, check wait time at:= http://www.ccl.net=0A> =0A=0A> Conferences:= http://server.ccl.net/chemistry/announcements/conferences/=0A> =0A> Search= Messages: http://www.ccl.net/chemistry/searchccl/index.shtml=0A> =0A> If y= our mail bounces from CCL with 5.7.1 error, check:=0A> =C2=A0 =C2=A0 =C2=A0==0A> =0A> RTFI: http://www.ccl.net/chemistr= y/aboutccl/instructions/=0A> =0A> =0A>=0A=0A=0A From owner-chemistry@ccl.net Fri Aug 28 12:39:00 2009 From: "Tristan Youngs t.youngs]-[qub.ac.uk" To: CCL Subject: CCL: Aten v1.3 available. Message-Id: <-40104-090828123629-7001-VnuubneqKp0u71cLiWQJbA**server.ccl.net> X-Original-From: Tristan Youngs Content-Type: multipart/alternative; boundary="------------010407030001000702050707" Date: Fri, 28 Aug 2009 16:59:46 +0100 MIME-Version: 1.0 Sent to CCL by: Tristan Youngs [t.youngs]~[qub.ac.uk] This is a multi-part message in MIME format. --------------010407030001000702050707 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dear CCLers, Just a quick note to say that a new version of Aten, the scriptable atomic configuration builder / editor, is up for download at www.projectaten.net Fixes and improvements abound as usual. Comments always welcome. Enjoy! Tris. -- Dr. T. Youngs (t.youngs() qub.ac.uk) Atomistic Simulation Centre Old Physics Building Queen's University Belfast Belfast, BT7 1NN, N.I. --------------010407030001000702050707 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dear CCLers,

Just a quick note to say that a new version of Aten, the scriptable atomic configuration builder / editor, is up for download at www.projectaten.net

Fixes and improvements abound as usual. Comments always welcome. Enjoy!

Tris.

-- Dr. T. Youngs (t.youngs() qub.ac.uk) Atomistic Simulation Centre Old Physics Building Queen's University Belfast Belfast, BT7 1NN, N.I.
--------------010407030001000702050707-- From owner-chemistry@ccl.net Fri Aug 28 13:28:00 2009 From: "N. Sukumar nagams(_)rpi.edu" To: CCL Subject: CCL: And now something completely different! Message-Id: <-40105-090828132031-7325-w9w9wAyG2ckNsbf69kEQBQ/./server.ccl.net> X-Original-From: "N. Sukumar" Content-Disposition: inline Content-Transfer-Encoding: binary Content-Type: text/plain Date: Fri, 28 Aug 2009 13:20:08 -0400 MIME-Version: 1.0 Sent to CCL by: "N. Sukumar" [nagams/a\rpi.edu] While we're on the subject of sports, let me remind everyone that last year's National Chemistry Day organized by the American Chemical Society focused on the chemistry of sports. Our local section (Eastern New York) teamed up with a local hockey team and organized exhibits at one of their games. Such events and activities can help make chemistry "cool" again and I see nothing wrong with this. The RECCR Center even had a computational chemistry booth at NCD. ACS just awarded our local section a Chem Luminary award. I'll stop tooting our horn now and return to my corner. Dr. N. Sukumar Rensselaer Exploratory Center for Cheminformatics Research http://reccr.chem.rpi.edu/ ==============Original message text=============== On Fri, 28 Aug 2009 12:00:07 EDT "Anatoli Korkin a_korkin() yahoo.com" wrote: Sent to CCL by: Anatoli Korkin [a_korkin**yahoo.com] > > Also, I would like to point out that the "fun" we are > having when doing > science (and we do) is very different from the "fun" of, > say, attending a > rock concert. To me, the "fun" is when after a tedious > derivation, the > pesky higher order terms cancel and I end up with a closed > form result. > Or, when after weeks of coding, debugging and testing, an > idea I had > turns out to be correct. Or, after half an hour of head > scratching, I > manage to solve a Sudoku labeled 'hard'. �Maybe the > closest analogy > would be a strenuous hike to a spot with spectacular view. > I think that > this is the idea of fun that we have to convey to the > future generation. The stuff above is well written, sounds pathetic but it simply does not work in the nowadays world. Sorry, if this sounds mocking but I recollect a conversation with one smart young guy who complained that girls don't pay attention to clever guys like him but always go for these stupid bullies with muscles. I advised him to groom himself, use deodorant and clean his teeth. He first was offended but shortly after thanked me for an advice and in a short while I saw him with one of these "dream girls". She happened to be "smart" too and being not ashamed of his new boyfriend to show up with on the parties her science grades sky rocketed soon :) Yes, kids go to the rock concerts and sport arenas. This attracts them to music and sport. Soon after they start it, they find it all about sweat, hard work and tough competition, but they are already in love... So let it be for science as well. If we are smart let us not be whining and hiding in closet but compete with entertainers. After all they also use the best technology available for their own benefit. Why not reverse it and use their tricks to get the young souls back to thinking and science. One warning ahead, don't forget the purpose of what you do, entertainment is an equal drug for those who watch and those who make it. It is like a headache or sleeping pill. If you take it knowledgeably for purpose, it helps but it does not eliminate the cause of illness but can make you addicted to the pill... Cheers, Anatoli Korkin korkin-at-nanoandgiga.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlJob: http://www.ccl.net/jobshttp://www.ccl.net/spammers.txt===========End of original message text=========== From owner-chemistry@ccl.net Fri Aug 28 14:23:01 2009 From: "Basma Ghazal basmaghazal*ymail.com" To: CCL Subject: CCL: Steps of docking Message-Id: <-40106-090828141423-8444-oFUubBI8b8HYIDholY4Ciw ~~ server.ccl.net> X-Original-From: Basma Ghazal Content-Type: multipart/alternative; boundary="0-1776267981-1251483251=:83367" Date: Fri, 28 Aug 2009 11:14:11 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Basma Ghazal [basmaghazal{:}ymail.com] --0-1776267981-1251483251=:83367 Content-Type: text/plain; charset=us-ascii Hi I already read the tutorial of arguslab and this what make me asked as, the result is different from thos in the tutorial .. and there is nothing about the preparation of the enzyme --0-1776267981-1251483251=:83367 Content-Type: text/html; charset=us-ascii
Hi

I already read the tutorial of arguslab and this what make me asked as, the result is different from thos in the tutorial ..

and there is nothing about the preparation of the enzyme

--0-1776267981-1251483251=:83367-- From owner-chemistry@ccl.net Fri Aug 28 14:57:00 2009 From: "Guenter Grethe ggrethe,,comcast.net" To: CCL Subject: CCL: Scholarship Applications for Scientific Excellence Message-Id: <-40107-090828141719-9704-1+HrRAfPm8GP427ipzO9ow[*]server.ccl.net> X-Original-From: "Guenter Grethe" Date: Fri, 28 Aug 2009 14:17:15 -0400 Sent to CCL by: "Guenter Grethe" [ggrethe(0)comcast.net] Please note the changes for abstract submissions CINF Scholarship for Scientific Excellence Sponsored by Symyx The scholarship program of the Division of Chemical Information (CINF) of the American Chemical Society (ACS) funded by Symyx is designed to reward graduate and postdoctoral students in chemical information and related sciences for scientific excellence and to foster their involvement in CINF. Up to two scholarships valued at $1,000 each will be presented at the 239th ACS National Meeting in San Francisco,, CA, March 21 25, 2009. Applicants must be enrolled at a certified college or university, and 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 also show their poster at the Sci-Mix session on Monday night. Abstracts for the poster must be submitted electronically through PACS, the new abstract submission system of ACS. To apply, please inform the Chair of the selection committee, Guenter Grethe at ggrethe#comcast.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 for CINF Scholarship for Scientific Excellence. The deadline for submitting an abstract to PACS is October 19th, 2009. Additionally, please send a 2,000-word abstract describing the work to be presented in electronic form to the Chair of the selection committee by January 15, 2010. 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 reception. The contents shall reflect upon the students work and describe research in the field of cheminformatics and related sciences. Winning posters will be marked Winner of Symyx-CINF Scholarship for Scientific Excellence at the poster session. Guenter Grethe About Symyx Symyx Technologies, Inc. (NASDAQ: SMMX) enables companies in life sciences, chemicals and energy, and consumer and industrial products to transform scientific R&D and achieve extraordinary breakthroughs in productivity and return on investment. Symyx scientific information management enables scientists to design, execute, analyze, and report experimental results faster, easier, and less expensively. Symyx microscale, parallel experimentation enables a single scientist to rapidly explore a broad experimental space and develop comprehensive data sets in days not weeks or months. Symyx contract research delivers these advantages on a project basis and enables companies to increase R&D productivity, agility, and flexibility. Information about Symyx, including reports and other information filed by Symyx with the Securities and Exchange Commission, is available at www.symyx.com. From owner-chemistry@ccl.net Fri Aug 28 18:06:01 2009 From: "David A. Mannock dmannock%%ualberta.ca" To: CCL Subject: CCL: And now something completely different! Message-Id: <-40108-090827195718-6395-xwMcvbc3ko8VbWvc/WvZtQ%a%server.ccl.net> X-Original-From: "David A. Mannock" Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Thu, 27 Aug 2009 17:12:05 -0600 Mime-Version: 1.0 Sent to CCL by: "David A. Mannock" [dmannock_._ualberta.ca] Exactly! If it doesn't involve some self-flagellation, I'm not interested! Dave At 10:57 AM 27/08/2009, you wrote: >Sent to CCL by: Mihaly Mezei [Mihaly.Mezei]_[mssm.edu] > > While I liked your movie, I dont believe that this is a good impression to > > convey to new or prospective students. It only sets them up for > > inevitable disappointment when they find out that doing and learning > > science is not really fun, but tedious, hard and often boring > work (no one who ever > > debugged parallel code could disagree...) I don't want to depreciate my > > own profession, because obviously the results of doing research are > > worth every bit of effort. As an analogy, the Golden Gate Bridge > > surely is impressive, but I don't think it was fun to build. > >I agree with Dr. Steinbrecher. > >Also, I would like to point out that the "fun" we are having when >doing science (and we do) is very different from the "fun" of, say, >attending a rock concert. To me, the "fun" is when after a tedious >derivation, the pesky higher order terms cancel and I end up with a >closed form result. Or, when after weeks of coding, debugging and >testing, an idea I had turns out to be correct. Or, after half an >hour of head scratching, I manage to solve a Sudoku labeled >'hard'. Maybe the closest analogy would be a strenuous hike to a >spot with spectacular view. I think that this is the idea of fun >that we have to convey to the future generation. > >Mihaly Mezei > >Department of Structural and Chemical Biology, Mount Sinai School of >Medicine, NYU >Voice: (212) 659-5475 Fax: (212) 849-2456 >WWW (MSSM home): >http://www.mountsinai.org/Find%20A%20Faculty/profile.do?id=0000072500001497192632 >WWW (Lab home - software, publications): http://inka.mssm.edu/~mezei >WWW (Department): http://atlas.physbio.mssm.edu From owner-chemistry@ccl.net Fri Aug 28 18:40:01 2009 From: "Olexandr Isayev olexandr.isayev-$-case.edu" To: CCL Subject: CCL: 18th Conference on Current Trends in Computational Chemistry (October 30-31, 2009) Message-Id: <-40109-090828162354-30683-vgUmwcAApIXqHnRg+sWexA---server.ccl.net> X-Original-From: Olexandr Isayev Content-Type: multipart/alternative; boundary=000e0cd1b1ecff31fc047238c36a Date: Fri, 28 Aug 2009 14:33:38 -0500 MIME-Version: 1.0 Sent to CCL by: Olexandr Isayev [olexandr.isayev*case.edu] --000e0cd1b1ecff31fc047238c36a Content-Type: text/plain; charset=ISO-8859-1 http://cctcc.icnanotox.org 18th Conference on Current Trends in Computational Chemistry (October 30-31, 2009) We are pleased to announce and to invite you to attend the 18th Conference on Current Trends in Computational Chemistry (CCTCC) on october 30-31, 2009. This symposium, organized by Jackson State University, covers all areas of computational chemistry as well as quantum chemistry. The format consists of a series of (invited) plenary lectures and poster presentations on Friday and Saturday covering applications as well as theory. As suggested by Professor John Pople, several years ago we inaugurated a tradition for the second decade of our conferences. Each meeting is featuring a talk named after eminent computational chemists. This year the eights presentation in this series will be given by Professor William H. Miller from the University of California, Berkeley. A banquet is scheduled for the Saturday evening and a dinner and reception for Friday. Venue: As usual the conference will be held at the Hilton Jackson Hotel, Jackson, Mississippi. List of invited speakers: Victor Batista, *Yale University* Matthias Bickelhaupt, *der Vrije University, Holland* Sylvio Canuto, *University of Sao Paulo, Brasil* Cary Chabalowski, *US Army* Miguel Fuentes-Cabrera, *Oak Ridge National Laboratory* Anna Krylov, *University of Southern California* Zdzislaw Latajka, *University of Wroclaw, Poland* William Miller, *University of California, Berkeley* Gabor Naray-Szabo, *Eotvos Lorand University, Hungary* John Perdew, *Tulane University* Oleg Shishkin, *Ukrainian Academy of Sciences* Donald Thompson, *University of Missouri-Columbia* Alex Tropscha, *University of North Carolina, Chapel Hill* All details about registration, abstracts and housing may be found on our WWW site at http://cctcc.icnanotox.org Questions? Email us: cctcc (at) icnanotox.org On behalf of the Organizing Committee, Olexandr Isayev, Ph. D. Department of Chemistry, Case Western Reserve University --000e0cd1b1ecff31fc047238c36a Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable http://cctcc.icnanotox.org
18th Conference on Current Trends in Computational Chemistry (October 30-= 31, 2009)

We are pleased to announce= and to invite you to attend the 18th Conference on Current = Trends in Computational Chemistry (CCTCC) on october 30-31, 2009. This s= ymposium, organized by=A0Jackson State University, covers all areas of computational chemistry as well as quant= um chemistry.

The format consists of a = series of (invited) plenary lectures and poster presentations on Friday a= nd Saturday covering
applications as well as theory. = As suggested by Professor John Pople, several years ago we inaugurated a tradition for the second decade of our conferences. Each meeting is featu= ring a talk named after eminent computational chemists. This year the eight= s presentation in this series will be given by Pr= ofessor=A0William H. Miller from the= University of California, Berkeley.
A banquet is scheduled for the Saturday evening and a dinner and recept= ion for Friday.

Venue:
As usual the conference will = be held at the Hilton Jackson Hotel, Jackson, Mississippi.

L= ist of invited speakers:
Victor Batista,= Yale University
Matthias Bickelhaupt, der Vrije University, Holland
Sylvio Canuto, University of Sao Paulo, Brasil
Cary Chabalowski, US Army
Miguel Fuentes-Cabrera, Oak Ridge National Laboratory
Anna Krylov, University of Southern California
Zdzislaw Latajka, University of Wroclaw, Poland
William Miller, University of California, Berkeley
Gabor Naray-Szabo, Eotvos Lorand University, Hungary
John Perdew, Tulane University
Oleg Shishkin, Ukrainian Academy of Sciences
Donald Thompson, University of Missouri-Columbia
Alex Tropscha, University of North Carolina, Chapel Hill
<= br>
All details about registration, abstracts and housing
may be foun= d on our WWW site at http://cctcc.i= cnanotox.org

Questions? Email us: cctcc (at) icnanotox.org

On behalf of= the Organizing Committee,

Olexandr Isayev, Ph. D.
Department of = Chemistry,
Case Western Reserve University
--000e0cd1b1ecff31fc047238c36a-- From owner-chemistry@ccl.net Fri Aug 28 20:43:01 2009 From: "Maciej Haranczyk ccl ~~ maciejharanczyk.info" To: CCL Subject: CCL: Call for Papers: Cheminformatics Tools and High-Throughput Approaches Message-Id: <-40110-090828201128-7264-IJU5tTo3Ph5S+qd0mwNyPw|,|server.ccl.net> X-Original-From: "Maciej Haranczyk" Date: Fri, 28 Aug 2009 20:11:24 -0400 Sent to CCL by: "Maciej Haranczyk" [ccl]-[maciejharanczyk.info] Call for Papers: Cheminformatics Tools and High-Throughput Approaches for the Discovery of New Materials. 239th ACS National Meeting San Francisco, CA, March 21-25, 2009 CINF Division ------------------------------------------------------------------------ Dear Colleagues, Berend Smit and I are organizing a symposium focusing on the use of cheminformatics tools and high-throughput approaches in the discovery of new materials. Most of the green technologies of the future, such as CO2 sequestration, hydrogen production and storage, solar and fuel cells, efficient batteries, rely on new materials. One of the exciting opportunities for discovering necessary materials is a high-throughput approach, where large sets of materials are generated and screened in virtual and/or real experiments. Cheminformatics techniques have been developed to handle data on such immense sets of chemical systems and for years have been successfully applied in the drug discovery field and they are now being adapted for materials discovery. Our symposium will be focused on these tools and approaches. We invite you to submit contributions that address various cheminformatics aspects of the discovery of new materials including, but not limited to: materials library design, novel structural descriptors, virtual screening approaches and applications of simulation techniques to large sets of materials. Contributions from experimental work involving or demanding insights from these approaches are also welcomed. We would also like to point out that sponsorship opportunities are available. Please use the new Program and Abstract Creation System (PACS) for submitting your abstract (http://abstracts.acs.org). PACS will be accepting abstracts until 19th October, 2009. Please contact Berend or myself if you have any questions. Sincerely, Maciej Haranczyk mharanczyk (at) lbl.gov Berend Smit berend-smit (at) berkeley.edu