From owner-chemistry@ccl.net Thu Mar 15 00:04:00 2007 From: "Piotr K. Wawrzyniak p.k.wawrzyniak .. chem.leidenuniv.nl" To: CCL Subject: CCL: electronic density difference - how not to reorient molecules (G03) Message-Id: <-33796-070314082427-23798-eehSQPooS8qklMXfOjaEPg^server.ccl.net> X-Original-From: "Piotr K. Wawrzyniak" Date: Wed, 14 Mar 2007 08:24:23 -0400 Sent to CCL by: "Piotr K. Wawrzyniak" [p.k.wawrzyniak . chem.leidenuniv.nl] Hello All, I would like to produce a picture of electronic density difference between ground state of my molecule and its radical. For that purpose I will be using BLYP/6-311++G(d,p) SP Density=current Population=(ESP,Regular) for both the jobs. However, I am not sure how to ensure that the molecules will have the same orientation in space, so I am able to take a difference of their density cube files (with GenMan). I will be very grateful for your advises in this matter and also comments on the choice of the keywords presented above. Best regards, Piotr K. Wawrzyniak From owner-chemistry@ccl.net Thu Mar 15 00:40:00 2007 From: "Jeon Hwan Jeon jullujet-$-graceldisplay.com" To: CCL Subject: CCL:G: what is the best choice of memory size in Gaussian 03 Message-Id: <-33797-070314040956-29536-qFPYIieeMPFYSyIpnzYiAQ++server.ccl.net> X-Original-From: "Jeon Hwan Jeon" Date: Wed, 14 Mar 2007 04:09:52 -0400 Sent to CCL by: "Jeon Hwan Jeon" [jullujet]~[graceldisplay.com] Please help me~~~~~~ I use Gaussian 03 for LINUX and now my OS is Fedora Core 3. Thoghth I used to calc many molecules, thses days,I knew that all my input files are not good! Because my way to use memory is fault! For example, when I calculate big size molecule such as antrcene, I make like this. ----------- %mem=950MB b3lyp/6-311++g** opt freq=noraman title 0 1 ------------ My system's physical memory is 1GB, so I use 950MB. But It's slow than 6MW, 48MB...!! I can't understand this situation. Why small size memory calc. speed is slower than large size memory? How can I make good input file? I saw the tips in Gaussian Manual. But I can't understant those. What is M + 2Nb2? When I use " 6-311++G(d,p) (5D, 7F) 187 basis functions ", what is the best choice about %mem... please help me.... p.s my English is too bad... T.T From owner-chemistry@ccl.net Thu Mar 15 02:32:01 2007 From: "Tapas Kar tapaskar*cc.usu.edu" To: CCL Subject: CCL:G: electronic density difference - how not to reorient molecules (G03) Message-Id: <-33798-070315020415-29146-NHuruiNtkWZV7d/Z8TMcRA^^^server.ccl.net> X-Original-From: "Tapas Kar" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 14 Mar 2007 23:27:50 -0600 MIME-Version: 1.0 Sent to CCL by: "Tapas Kar" [tapaskar**cc.usu.edu] Hi Piotr "nosym" in route card will not reorient the molecules. BLYP/6-311++G(d,p) SP Density=current Population=(ESP,Regular) nosym Thanks Tapas -----Original Message----- > From: owner-chemistry~~ccl.net [mailto:owner-chemistry~~ccl.net] Sent: Wednesday, March 14, 2007 6:24 AM To: Kar, Tapas Subject: CCL: electronic density difference - how not to reorient molecules (G03) Sent to CCL by: "Piotr K. Wawrzyniak" [p.k.wawrzyniak . chem.leidenuniv.nl] Hello All, I would like to produce a picture of electronic density difference between ground state of my molecule and its radical. For that purpose I will be using BLYP/6-311++G(d,p) SP Density=current Population=(ESP,Regular) for both the jobs. However, I am not sure how to ensure that the molecules will have the same orientation in space, so I am able to take a difference of their density cube files (with GenMan). I will be very grateful for your advises in this matter and also comments on the choice of the keywords presented above. Best regards, Piotr K. Wawrzyniakhttp://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 Thu Mar 15 03:47:00 2007 From: "Tom s Pe a Ruiz truiz++ujaen.es" To: CCL Subject: CCL:G: NLMO energies and occupancies Message-Id: <-33799-070315034300-24256-kdOibE7B+4aZZ2b5t0su8w-*-server.ccl.net> X-Original-From: "Tom s Pe a Ruiz" Date: Thu, 15 Mar 2007 03:42:56 -0400 Sent to CCL by: "Tom s Pe a Ruiz" [truiz-$-ujaen.es] Hi everybody! Is there some way with NBO 3.1 (implemented in Gaussian03) to get the energies and occupancies of all NLMO and not only the default output including the command "NLMO". Thanks From owner-chemistry@ccl.net Thu Mar 15 04:23:01 2007 From: "Aniel Aron anisamron,+,yahoo.com" To: CCL Subject: CCL: G03 Optimization problem Message-Id: <-33800-070315040121-31843-4mi0Onry655IZSnmntEcdA-.-server.ccl.net> X-Original-From: Aniel Aron Content-Type: multipart/alternative; boundary="0-1360596415-1173945663=:83144" Date: Thu, 15 Mar 2007 01:01:03 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Aniel Aron [anisamron**yahoo.com] --0-1360596415-1173945663=:83144 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Many thanks for those people who gave their feedbacks. I am working on thes= e suggestions. =0A=0AWhen I tried one case, I got the following error.=0A= =0AReturned from execl, istat=3D-1, errno=3D13!=0AReturned from execl!=0A= =0AThanks,=0AAniel.=0A=0A=0A=0ASend instant messages to your online friends= http://uk.messenger.yahoo.com --0-1360596415-1173945663=:83144 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Many thanks for those people who gave their feedbac= ks. I am working on these suggestions.

When I tried one case, I got= the following error.

Returned f= rom execl, istat=3D-1, errno=3D13!
= Returned from execl!

Than= ks,
Aniel.

Send instant messages to your online frien= ds http://uk.messenger.yahoo.com --0-1360596415-1173945663=:83144-- From owner-chemistry@ccl.net Thu Mar 15 06:08:01 2007 From: "Patrick Pang skpang=ctimail.com" To: CCL Subject: CCL: free software for modifying the molecular structure Message-Id: <-33801-070315060632-19906-SANcjmq3xBaRc2X0vqnvIQ[]server.ccl.net> X-Original-From: "Patrick Pang" Date: Thu, 15 Mar 2007 06:06:28 -0400 Sent to CCL by: "Patrick Pang" [skpang_._ctimail.com] Dear all, Do you know any free software which the bond distance can be changed meanwhile two attached atoms (diatomic molecules) move simultaneously and equally? I find that GaussView can do that. However, only one atom moves and another atom keep fixed when I use DS Visualizer to change the bond distance. Thank you for your attention. Regards, Patrick My e-mail address is: skpang^_^ctimail.com From owner-chemistry@ccl.net Thu Mar 15 06:43:00 2007 From: "Demetrios Xenides Demetrios.Xenides[]uibk.ac.at" To: CCL Subject: CCL: Renaming Stereomers in SDF file Message-Id: <-33802-070314055219-8924-Sw5dK4FzV/WR+ShAlIIT1A---server.ccl.net> X-Original-From: Demetrios Xenides Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Wed, 14 Mar 2007 10:50:54 +0200 MIME-Version: 1.0 Sent to CCL by: Demetrios Xenides [Demetrios.Xenides*|*uibk.ac.at] (warning!!! first make a back up!!!!!) May be something like (warning!!! first make a back up!!!!!), then either a) from console (in linux, unix, cygwin...): /usr/bin/perl -p -i -e "s/mpla/mpla1/g" file (where file is the existing name and mpla1 the desired name, and file is the full name of the file, e.g plmallip.mail.uh.edu or...) (warning!!! first make a back up!!!!!) b) or from inside vim (or vi) something like ":1,$s/mpla/mpla1/g (warning!!! first make a back up!!!!!) Hope you've got the message for keeping a copy of your original file. It is not a bad idea to work all the above in the copy_from_original file Cheers D Wolf-D. Ihlenfeldt wdi^xemistry.com wrote: > Sent to CCL by: "Wolf-D. Ihlenfeldt" [wdi]|[xemistry.com] > > Latha, > > this can easily be achieved with a short CACTVS script (CACTVS is free for > academic use). Please send me some sample data. > > > W. D. Ihlenfeldt > Xemistry GmbH > wdi^^xemistry.com > > > >> -----Original Message----- >> From: owner-chemistry^^ccl.net [mailto:owner-chemistry^^ccl.net] >> Sent: Tuesday, March 13, 2007 4:11 PM >> To: Ihlenfeldt, W.d. >> Subject: CCL: Renaming Stereomers in SDF file >> >> >> Sent to CCL by: "Prema latha Mallipeddi" >> [plmallip++mail.uh.edu] Can anyone help me find a "Vi >> command" or an "Text editing idea"; i need to rename >> duplicate names repeating in an SDF file with chemical >> compounds. I would have used cerius2 or catalyst, but these >> platforms aren't accepting SD files with morethan 4000 >> compounds and some of my SD files have more than 20000 >> compounds (Splitting the SDfile doesn't serve my purpose) >> >> >> Thanks & regards, >> Latha. >> >> >> >> -= This is automatically added to each message by the mailing >> script =- To recover the email address of the author of the >> message, please change the strange characters on the top line >> to the ^^ sign. You can also look up the X-Original-From: line >> in the mail header.> Conferences: >> http://server.ccl.net/chemistry/announcements/conferences/ >> >> Search Messages: http://www.ccl.net/htdig (login: ccl, >> Password: search)> >> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ >> -+-+-+-+-+> > > > > > From owner-chemistry@ccl.net Thu Mar 15 08:02:00 2007 From: "Dan Maftei dan.maftei^chem.uaic.ro" To: CCL Subject: CCL: free software for modifying the molecular structure Message-Id: <-33803-070315080015-9002-WS5oSwDEm5oVnQ30WBzhUw#%#server.ccl.net> X-Original-From: Dan Maftei Content-Type: multipart/mixed; boundary="------------080007040009090108050000" Date: Thu, 15 Mar 2007 13:57:47 +0200 MIME-Version: 1.0 Sent to CCL by: Dan Maftei [dan.maftei#chem.uaic.ro] This is a multi-part message in MIME format. --------------080007040009090108050000 Content-Type: text/plain; charset=ISO-8859-2; format=flowed Content-Transfer-Encoding: 7bit You may find useful Gabedit (written in C using GTK): http://gabedit.sourceforge.net/ Precompiled binaries are also available for both Windows and Linux. Patrick Pang skpang=ctimail.com wrote: > Sent to CCL by: "Patrick Pang" [skpang_._ctimail.com] > Dear all, > > Do you know any free software which the bond distance can be changed meanwhile two attached atoms (diatomic molecules) move simultaneously and equally? I find that GaussView can do that. However, only one atom moves and another atom keep fixed when I use DS Visualizer to change the bond distance. > > Thank you for your attention. > > Regards, > > Patrick > My e-mail address is: skpang]*[ctimail.com> > > > --------------080007040009090108050000 Content-Type: text/x-vcard; charset=utf-8; name="dan.maftei.vcf" Content-Transfer-Encoding: 7bit Content-Disposition: attachment; filename="dan.maftei.vcf" begin:vcard fn:Dan Maftei n:Maftei;Dan org:"Alexandru Ioan Cuza" University;Physical, Theoretical and Materials Chemistry adr:Nr. 11;;Bd. Carol 1, ;Iasi;;700506;Romania email;internet:dan.maftei]![chem.uaic.ro title:Faculty of Chemistry tel;work:+40232-201307 tel;cell:+40740-262227 x-mozilla-html:FALSE url:http://www.chem.uaic.ro/~danmaftei version:2.1 end:vcard --------------080007040009090108050000-- From owner-chemistry@ccl.net Thu Mar 15 09:28:00 2007 From: "Igor Filippov Contr igorf_-_helix.nih.gov" To: CCL Subject: CCL:G: what is the best choice of memory size in Gaussian 03 Message-Id: <-33804-070315024317-2803-GlsgmZP61MsfsHAvndXyEw{=}server.ccl.net> X-Original-From: "Igor Filippov [Contr]" Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Thu, 15 Mar 2007 01:53:53 -0500 Mime-Version: 1.0 Sent to CCL by: "Igor Filippov [Contr]" [igorf[*]helix.nih.gov] Jeon, I'm not an expert on Gaussian, but I think you might want to consider the following points: 1) Never use more than 80% of the available RAM. For your system, using 950 Mb out of 1 Gb forces pretty much everything else to be swapped out, this will only slow things down, 2) There is a limit on the amount of RAM that a single process can address, on a 32-bit linux system it could be 1 Gb, 2 Gb or 3Gb - it depends on your configuration; also I'm not sure addressing more than 2 Gb contiguous block is always practical on i386 architecture, this doesn't seem to be an issue with your computer though, since you only have 1 Gb installed, 3) For some of gaussian calculations I remember there was an argument that it was actually faster to re-calculate things than to fetch them > from memory, so more available %mem slowed the calculation down. Allocation and deallocation time might also impact the speed of the calculation, depending on how efficiently Gaussian is reusing the allocated memory. Probably the best route for you would be to try several possible values within 64-800 Mb range. Hope this helps, Igor On Wed, 2007-03-14 at 03:09, Jeon Hwan Jeon jullujet-$-graceldisplay.com wrote: > Sent to CCL by: "Jeon Hwan Jeon" [jullujet]~[graceldisplay.com] > Please help me~~~~~~ > > I use Gaussian 03 for LINUX and now my OS is Fedora Core 3. > > Thoghth I used to calc many molecules, thses days,I knew that all my input files are not good! > > Because my way to use memory is fault! > > For example, when I calculate big size molecule such as antrcene, I make like this. > > ----------- > > %mem=950MB > b3lyp/6-311++g** opt freq=noraman > > title > > 0 1 > > ------------ > > > My system's physical memory is 1GB, so I use 950MB. > > But It's slow than 6MW, 48MB...!! > > I can't understand this situation. > > Why small size memory calc. speed is slower than large size memory? > > How can I make good input file? > > I saw the tips in Gaussian Manual. But I can't understant those. > > What is M + 2Nb2? > > When I use " 6-311++G(d,p) (5D, 7F) 187 basis functions ", what is the best choice about %mem... > > > please help me.... > > > p.s my English is too bad... T.T From owner-chemistry@ccl.net Thu Mar 15 10:03:00 2007 From: "Anbarasan Kalaiselvan kalaianbaccl|*|gmail.com" To: CCL Subject: CCL: Concerning NBO bond orders Message-Id: <-33805-070313092310-5889-0dm2CA95KKNCZ9XrXWvlkA..server.ccl.net> X-Original-From: "Anbarasan Kalaiselvan" Content-Type: multipart/alternative; boundary="----=_Part_17770_18984037.1173788577442" Date: Tue, 13 Mar 2007 13:22:57 +0100 MIME-Version: 1.0 Sent to CCL by: "Anbarasan Kalaiselvan" [kalaianbaccl#,#gmail.com] ------=_Part_17770_18984037.1173788577442 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Hello Toms For reaction mechanisms, Wiberg bond indices could be the best choice. Kalaiselvan On 3/5/07, Tom s Pe a Ruiz truiz!^!ujaen.es wrote: > > > Sent to CCL by: "Tom s Pe a Ruiz" [truiz:_:ujaen.es] > Hallo!! > > I'm studying a chemical reaction and trying to compare the modification of > the bond orders among reactants, molecular complex and transition state. > NBO provides a series of bond orders calculated under different assumptions. > Which kind of bond orders could be more appropiate, Wiberg's indexes, > atom-atom overlap NAO bond order, NLMO bond orders? > > Thanks > > Toms > > Toms Pea Ruiz > Dpt of Physical and Analytical Chemistry > University of Jan, Jan (Spain) > Ph: +34 953212555 > e-mail: truiz^ujaen.es> > > > ------=_Part_17770_18984037.1173788577442 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
Hello Toms
For reaction mechanisms, Wiberg bond indices could be the best choice.
 
Kalaiselvan

 
On 3/5/07, Tom s Pe a Ruiz truiz!^!ujaen.es <owner-chemistry ~ ccl.net> wrote:

Sent to CCL by: "Tom  s  Pe  a Ruiz" [truiz:_:ujaen.es]
Hallo!!

I'm studying a chemical reaction and trying to compare the modification of the bond orders among reactants, molecular complex and transition  state. NBO provides a series of bond orders calculated under different assumptions. Which kind of bond orders could be more appropiate, Wiberg's indexes, atom-atom overlap NAO bond order, NLMO bond orders?

Thanks

Toms

Toms Pea Ruiz
Dpt of Physical and Analytical Chemistry
University of Jan, Jan (Spain)
Ph: +34 953212555
e-mail: truiz^ujaen.es



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------=_Part_17770_18984037.1173788577442-- From owner-chemistry@ccl.net Thu Mar 15 10:38:00 2007 From: "Mike hang mikehang2007 . yahoo.com" To: CCL Subject: CCL:G: gaussian 03 - information editing Message-Id: <-33806-070315033755-23875-8CX0RGQvf8cy6p3//4wn+w]_[server.ccl.net> X-Original-From: Mike hang Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-562604902-1173940665=:46972" Date: Wed, 14 Mar 2007 23:37:45 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Mike hang [mikehang2007-,-yahoo.com] --0-562604902-1173940665=:46972 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hello everybody Is there a possible way or software that will send automatically information (such as dipole moment, frequency, bond length ect) of the output file of Gaussian 03 to Microsoft excel and Microsoft word. Good day to all. bye Mike --------------------------------- Sucker-punch spam with award-winning protection. Try the free Yahoo! Mail Beta. --0-562604902-1173940665=:46972 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hello everybody
Is there a possible way or software that will send automatically information (such as dipole moment, frequency, bond length ect) of the output file of Gaussian 03   to Microsoft excel and Microsoft word.

Good day to all. bye
Mike

Sucker-punch spam with award-winning protection.
Try the free Yahoo! Mail Beta. --0-562604902-1173940665=:46972-- From owner-chemistry@ccl.net Thu Mar 15 12:25:00 2007 From: "Gopakumar gopakumar:+:chem.kuleuven.be" To: CCL Subject: CCL: editing rasmol file Message-Id: <-33807-070315120730-18778-yYe1GfABltLLr2SCVvIS7g||server.ccl.net> X-Original-From: Gopakumar Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Thu, 15 Mar 2007 17:07:07 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: Gopakumar [gopakumar*chem.kuleuven.be] Does any body know a program to edit the .xyz file (RasMol format). I have a plot and I want to delete some unnecessary points, it will be nice to remove it using a program with graphical interface. (eg. In gaussview we can remove atoms by simply clicking on it, but it does not support the aforementioned formatt) Editing the file manually is time consuming. Any help is very much appreciated. thanks -Gopakumar __________________________________________________________ G. Gopakumar, Division of Quantum Chemistry and Physical Chemistry, Department of Chemistry, University of Leuven, Celestijnenlaan 200F, B-3001 Heverlee (Leuven), Belgium. e-mail: gopakumar%x%chem.kuleuven.be Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm From owner-chemistry@ccl.net Thu Mar 15 14:58:00 2007 From: "Chunyi Sung juneyi1!=!yahoo.com.tw" To: CCL Subject: CCL:G: Point charge array with G03 Message-Id: <-33808-070315132055-12405-Ovk+MVqsl0l6ZmSugkDIhw!=!server.ccl.net> X-Original-From: "Chunyi Sung" Date: Thu, 15 Mar 2007 13:20:51 -0400 Sent to CCL by: "Chunyi Sung" [juneyi1~!~yahoo.com.tw] Hi, all I have seen papers that use quantum cluster embedded in point charge array (PAC) to mimic the Madelung potential generated by an infinite crystal lattice. So, in G03, is it the command "charge" the right one to incorporate point charges ? If so, is there a way to use "charge" in ONIOM jobs also ? (say, I don't want to use ONIOM with EmbedCharge) P.S. I have tried addding a section of point charges array after connectivity section in ONIOM job with the command "charge", but I always got the error " Operation on file out of range." thanks Chunyi From owner-chemistry@ccl.net Thu Mar 15 16:46:00 2007 From: "John Block John.Block * oregonstate.edu" To: CCL Subject: CCL: Reminder: ACS Symposium Boston August 2007 "QSAR Reborn" Message-Id: <-33809-070315164330-21702-lr/tBxSHL0tZUUqLF7Jzfw::server.ccl.net> X-Original-From: "John Block" Date: Thu, 15 Mar 2007 16:43:27 -0400 Sent to CCL by: "John Block" [John.Block(0)oregonstate.edu] You are encouraged to submit a paper for the symposium QSAR Reborn: Modern QSAR Techniques and Applications - A Symposium in Memory of Dr. Phillip Magee that will be held the during Boston American Chemical Society Meeting August 19-23, 2007. The Division of Computers in Chemistry (COMP) is the primary sponsor. The deadline is April 2. Organizers: Dr. Robert Clark (Tripos) bclark%tripos.com Dr. John H. Block (Oregon State University) John.Block%oregonstate.edu Dr. Lowell Hall (Hall Associates) halllh%comcast.net Dr. Lemont Kier (Virginia Commonwealth University) kier%x%hsc.vcu.edu Division Co-Sponsorship: COMP (Lead sponsor), CINF and AGRO Purpose: Dr. Phillip Magee was one of the pioneers in utilizing QSAR. Whereas it is common to apply this technique to bioactivities in humans, he showed its application to agrochemicals. After retiring from the Ortho Chemical Division of Standard Oil, Phil used QSAR to study transdermal properties of molecules. Until his stroke, Phil was utilizing both his knowledge of physical organic chemistry and qsar descriptors to model bioactivities. Thus, it is appropriate that a symposium in his honor include speakers who develop qsar methodologies and who apply qsar methodologies to solve problems. Phil was also the first President of the International QSAR Group and served for a number of years. An introductory speaker should give a short biography of Phil and describe his work. Papers must be submitted through the ACS OASYS system at: http://oasys.acs.org/acs/234nm/comp/papers/index.cgi The deadline is April 2, 2007. Topics: QSAR Descriptors Physico-chemical Topological Quantum Mechanics Geometrical/Stereochemical QSAR Techniques 2D-QSAR 3D-QSAR Topological QSAR Neural networks Classification Methods QSAR Applications Drug design Agrochemical design Toxicities Environmental properties John H. Block Phone: 541-737-5779 College of Pharmacy Fax: 541-737-3999 Oregon State University Corvallis, OR 97331 John.Block%oregonstate.edu blockj%onid.orst.edu From owner-chemistry@ccl.net Thu Mar 15 19:45:00 2007 From: "Eric Hu list.eric * gmail.com" To: CCL Subject: CCL: Structure-based Drug Design Symposium at San Diego (3/17/07) Message-Id: <-33810-070313185432-10956-7W38XYwnDiOJaDtfvz063w]~[server.ccl.net> X-Original-From: "Eric Hu" Content-Type: multipart/alternative; boundary="----=_Part_39720_25710196.1173822605209" Date: Tue, 13 Mar 2007 14:50:05 -0700 MIME-Version: 1.0 Sent to CCL by: "Eric Hu" [list.eric-*-gmail.com] ------=_Part_39720_25710196.1173822605209 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline SABPA Science & Technology Forum : Advances in Structure-based Drug Design Date: Saturday (8AM-2PM), March 17, 2007 Location: Institute of Americas, UCSD Organizer: SABPA Registration: http://www.sabpa.org/web/Sci-ForumV-07.php Overview SABPA Science & Technology Forum is the longest running annual series organized by Sino-American Biotechnology and Pharmaceutical Professionals Association (SABPA). This event has consistently attracted hundreds of scientists and professionals from both academia and biotech & pharmaceutical industry every year for the past four years. The participants considered the events as outstanding opportunities to obtain newest development in the drug discovery and development as well as social networking. This year's forum focuses on advances in the structure-based drug design. Experts from both academia and industry will present an overview along with results of their cutting-edge research on structure-based drug design, drug lead generation using both structure and fragment-based technologies, strategies and real case studies for kinase and protease inhibitors. Program 8:00 am *Continental Breakfast & Registration * 8:30 am *Event Chair's Remarks * *Rongshi Li, Ph.D *. Co-Chair of SABPA Science & Technology Committee Senior Director, HT Medicinal Chemistry, ChemBridge Research Laboratories 8:40 am *Computer-aided Drug Design * J. Andrew McCammon, Ph.D. Professor, UCSD 9:20 am *Fragment-Based Discovery of Selective, Orally Bioavailable Tyrosine Kinase Inhibitors for Targeted Treatment of Human Cancers * Stephen K. Burley, M.D., D.Phil., F.R.S.C., CSO and Sr. VP, SGX Pharmaceuticals, Inc. 10:00 am *Recent Advances in Structure-based Modeling of GPCRs Using Tools in the Schrodinger Suite * Christopher Higgs, Ph.D. Senior Applications Scientist, Schrodinger, Inc . 10:15 am *Coffee break/Exhibit/Networking * 10:35 am *Lead Generation Using Fragments and Structures * Jeffrey A. Stafford, Ph.D. Vice President of Chemistry, Takeda San Diego 11:15 am *Structure-based design of HCV NS3-4A protease inhibitors * Chao Lin , Ph.D. Vertex Pharmaceuticals . 11:55 am *Fragment based flexible ligand docking and screening with eHiTS * Darryl Reid , MSc, SimBioSys, Inc. 12:10 pm *Closing Remarks * Hui Li, Ph.D. Principal Scientist, Pfizer Global Research La Jolla , President, SABPA San Diego 12:15 pm *Lunch and networking * ------=_Part_39720_25710196.1173822605209 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
SABPA Science & Technology Forum : Advances in Structure-based Drug Design

Date:             Saturday (8AM-2PM), March 17, 2007
Location:       Institute of Americas, UCSD   
Organizer:     SABPA
Registration: http://www.sabpa.org/web/Sci-ForumV-07.php

Overview
 
SABPA Science & Technology Forum is the longest running annual series organized by Sino-American Biotechnology and Pharmaceutical Professionals Association (SABPA). This event has consistently attracted hundreds of scientists and professionals from both academia and biotech & pharmaceutical industry every year for the past four years. The participants considered the events as outstanding opportunities to obtain newest development in the drug discovery and development as well as social networking. This year's forum focuses on advances in the structure-based drug design. Experts from both academia and industry will present an overview along with results of their cutting-edge research on structure-based drug design, drug lead generation using both structure and fragment-based technologies, strategies and real case studies for kinase and protease inhibitors. 

Program

 8:00 am  

Continental Breakfast & Registration

 8:30 am  

Event Chair's Remarks
Rongshi Li, Ph.D .
Co-Chair of SABPA Science & Technology Committee
Senior Director, HT Medicinal Chemistry, ChemBridge Research Laboratories

 

 8:40 am  

Computer-aided Drug Design
J. Andrew McCammon, Ph.D. Professor, UCSD

 

 9:20 am

Fragment-Based Discovery of Selective, Orally Bioavailable Tyrosine Kinase Inhibitors for Targeted Treatment of Human Cancers
Stephen K. Burley, M.D., D.Phil., F.R.S.C., CSO and Sr. VP, SGX Pharmaceuticals, Inc.

 

10:00 am

Recent Advances in Structure-based Modeling of GPCRs Using Tools in the Schrodinger Suite
Christopher Higgs, Ph.D. Senior Applications Scientist, Schrodinger, Inc .

 

10:15 am

Coffee break/Exhibit/Networking

 

10:35 am

Lead Generation Using Fragments and Structures
Jeffrey A. Stafford, Ph.D. Vice President of Chemistry, Takeda San Diego

 

11:15 am

Structure-based design of HCV NS3-4A protease inhibitors
Chao Lin, Ph.D. Vertex Pharmaceuticals .

 

11:55 am  

Fragment based flexible ligand docking and screening with eHiTS
Darryl Reid, MSc, SimBioSys, Inc.

 

12:10 pm  

Closing Remarks

Hui Li, Ph.D. Principal Scientist, Pfizer Global Research La Jolla , President, SABPA San Diego

 

12:15 pm

Lunch and networking

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