From owner-chemistry@ccl.net Wed Apr 14 09:21:01 2010 From: "Steven Trohalaki steven.trohalaki_-_mac.com" To: CCL Subject: CCL: A Special Symposium at CeRMACS-2010 Message-Id: <-41654-100413162856-9626-IUvi+NwhUtjJ9X94q3glPw%%server.ccl.net> X-Original-From: "Steven Trohalaki" Date: Tue, 13 Apr 2010 16:28:55 -0400 Sent to CCL by: "Steven Trohalaki" [steven.trohalaki_._mac.com] Central Regional Meeting of the American Chemical Society (CeRMACS-2010) Dayton, Ohio; June 16-19, 2010 Call for Abstracts for a Special Symposium: Chemistry for Peace: Building on the Dayton Accords. In 1995, the Dayton Accords put an end to the war in Bosnia. Shortly thereafter, Dayton and Sarajevo became sister cities. This Symposium has the following aims: - To build on upon the relationship between Sarajevo and Dayton by fostering joint research. - To further environmental chemistry, research, and remediation applications, especially for war-torn regions. - To explore chemistry as an implement for peace, e.g., green energy, science, and technology Chemistry for Peace: Building on the Dayton Accords is co-sponsored by Sister Cities International, the Dayton International Peace Museum, and the American Chemical Society. The Symposium Organizer is Steven Trohalaki (steven.trohalaki*|*mac.com). Meeting information is available at CeRMACS2010.org. The abstract deadline is 30 April 2010. From owner-chemistry@ccl.net Wed Apr 14 10:39:01 2010 From: "Andrew Voronkov drugdesign:+:yandex.ru" To: CCL Subject: CCL: CUDA enabled docking codes Message-Id: <-41655-100413063301-16651-AOEdAq6Wr8go0ziSJzvvsA#%#server.ccl.net> X-Original-From: Andrew Voronkov Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Tue, 13 Apr 2010 14:32:47 +0400 MIME-Version: 1.0 Sent to CCL by: Andrew Voronkov [drugdesign,yandex.ru] Hi Carlos! There are some attempts to develop Autodock for Nvidia using CUDA. http://sourceforge.net/projects/gpuautodock/ We are trying to work on it too. Please let me know if you can participate in development of such software. Best regards, Andrew 11.04.10, 23:26, "Carlos F Lagos cflagos===uc.cl" : > > Sent to CCL by: "Carlos F Lagos" [cflagos[]uc.cl] > Hello everyone, please I would like to have information about small molecule-protein docking codes available for CUDA > Regards > > QF Carlos F. Lagos > Medicinal Chemistry Laboratory MCL, Faculty of Chemistry > P. Universidad Catolica de Chile > Portugal 49, Zocalo I 8330025 Santiago-Chile > Phone: +56 2 3541911 I http://www.quimica.uc.cl> > > > From owner-chemistry@ccl.net Wed Apr 14 11:13:00 2010 From: "CompChem Group CompChemGroup1-$-gmail.com" To: CCL Subject: CCL: Binding energy of T.M. complex formation reaction Message-Id: <-41656-100414095043-22354-8+4vcRJZBkwaSgsIpMiJ2Q**server.ccl.net> X-Original-From: "CompChem Group " Date: Wed, 14 Apr 2010 09:50:41 -0400 Sent to CCL by: "CompChem Group " [CompChemGroup1 . gmail.com] Dear CCL Subscribers, I calculated the thermodynamics parameteres (5) of transition metal complex formation reaction i.e. M + L ---.> ML. The five parameters are: 1-The binding energies E0 and E298 at zero and 298 K (Kcal/mol) 2-binding enthalpies H298 (Kcal/mol) 3-Gibbs free energies G298(Kcal/mol) 4-Entropy change S298 in gas phase at 298 K By making survey, I found almost papers do not care with Entropy change, why? Another observation some paper interests with only one or two of the remaining parameters such as E29, H298 or G298? I am confused, so could any one clear me this point. Thanks in advane; CCG1 From owner-chemistry@ccl.net Wed Apr 14 12:31:00 2010 From: "Mark Onyango mark.onyango.~~.tg.fh-giessen.de" To: CCL Subject: CCL:G: Emission with state-specific solvation (G09) Message-Id: <-41657-100414111814-26180-gb9EHjL0WCtMD5NZ66Sw1w~~server.ccl.net> X-Original-From: "Mark Onyango" Date: Wed, 14 Apr 2010 11:18:13 -0400 Sent to CCL by: "Mark Onyango" [mark.onyango[#]tg.fh-giessen.de] Dear subscribers, my name is Mark Onyango and I am a student at the university of applied sciences Giessen, Germany. I am trying to calculate the emission energy of the 1Lb state of Indole following the guide in the Gaussian User's Reference but seem to do something wrong. My input route is as follows: %mem=7000MB %nprocshared=4 %chk=14042010-2-indole-rm06hf-ccpvdz-2ss-em.chk #p RM06-HF/cc-pvdz td=(read,nstates=6,root=2) scrf=(solvent=water,read,externaliteration) geom=check guess=read maxdisk=50GB scf=incore test Indole emission state-specific solvation at first excited state optimized geometry 0 1 NonEq=write When I reach link 601 (Population analysis, etc.) the run fails with the following error message: SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 118. Leave Link 914 at Wed Apr 14 17:14:42 2010, MaxMem= 917504000 cpu: 1796.6 (Enter /home/mark/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. Error: Length of IODens= 603 is 13042 not a multiple of LenDen= 26082 + 1, NMat= 1. Error termination via Lnk1e in /home/mark/g09/l601.exe at Wed Apr 14 17:14:42 2010. Job cpu time: 0 days 0 hours 34 minutes 32.5 seconds. File lengths (MBytes): RWF= 155 Int= 0 D2E= 0 Chk= 10 Scr= 1 Can somebody please help me with this? Thank you in advance. With best regards, Mark Onyango From owner-chemistry@ccl.net Wed Apr 14 13:14:00 2010 From: "John McKelvey jmmckel- -gmail.com" To: CCL Subject: CCL: Available DFT codes for CUDA/GPU Message-Id: <-41658-100414130930-3427-KLwTQe4+ELzLK9je4SJdDg]=[server.ccl.net> X-Original-From: John McKelvey Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 14 Apr 2010 13:09:22 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel#%#gmail.com] Folks, I need to expand my general DFT capability and wonder if there are available DFT codes (hopefully free) available for CUDA/GPU. Suggestions? Thanks! John -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel(-)gmail.com From owner-chemistry@ccl.net Wed Apr 14 15:46:00 2010 From: "David Gallagher gallagher.da-.-gmail.com" To: CCL Subject: CCL: Cytochrome P450 metabolism Message-Id: <-41659-100414151317-12030-g+3iEiTj97mLdIi6YyzI3Q###server.ccl.net> X-Original-From: David Gallagher Content-Type: multipart/alternative; boundary="=====================_3841750==.ALT" Date: Wed, 14 Apr 2010 11:07:47 -0700 Mime-Version: 1.0 Sent to CCL by: David Gallagher [gallagher.da:gmail.com] --=====================_3841750==.ALT Content-Type: text/plain; charset="iso-8859-1"; format=flowed Content-Transfer-Encoding: quoted-printable Prediction of Cytochrome P450 metabolism - a new methodology Quantum chemistry-based ParaSurf (TM), from Cepos=20 InSilico Ltd., calculates local electronic=20 surface properties of molecules that can be used=20 to predict Cytochrome P450 metabolism, provide=20 more accurate ligand docking, and predict a wide=20 range of physical and chemical properties. ParaSurf (TM) =95 Cytochrome P450 drug metabolism prediction (with CypScore) =95 Ligand docking - improved accuracy =95 3D QSAR & QSPR - novel electronic descriptors =95 Chemical & physical property prediction... For more information, please visit=20 http://cacheresearch.com/cepos.html or Email Cepos(0)CACheResearch.com CAChe Research distributes and supports Cepos=20 InSilico products throughout north and south=20 America. UK-based Cepos Insilico Ltd. develops=20 and supports computational chemistry and=20 biochemistry technology from various research=20 institutions including University of Erlangan, Germany. =20 --=====================_3841750==.ALT Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Prediction of Cytochrome P450 metabolism - a new methodology

Quantum chemistry-based ParaSurf (TM), from Cepos InSilico Ltd., calculates local electronic surface properties of molecules that can be used to predict Cytochrome P450 metabolism, provide more accurate ligand docking, and predict a wide range of physical and chemical properties.

     ParaSurf (TM)
          =95   Cytochrome P450 drug metabolism prediction (with CypScore)
          =95   Ligand docking - improved accuracy
          =95   3D QSAR & QSPR - novel electronic descriptors
          =95   Chemical & physical property prediction...

For more information, please visit http://cacheresearch.com/cepos.html
or Email Cepos(0)CACheResearch.com

CAChe Research distributes and supports Cepos InSilico products throughout north and south America.  UK-based Cepos Insilico Ltd. develops and supports computational chemistry and biochemistry technology > from various research institutions including University of Erlangan, Germany. --=====================_3841750==.ALT-- From owner-chemistry@ccl.net Wed Apr 14 16:21:00 2010 From: "Babak Khalili khalili.babak[A]gmail.com" To: CCL Subject: CCL: Call for paper: 1st International Conference on Computation for Science and Technology (ICCST-I) Chiang Mai, Thailand, 4-6 August 2010 Message-Id: <-41660-100414145419-8477-R0KHU4pzMwOlgk/OYlGfDA[A]server.ccl.net> X-Original-From: Babak Khalili Content-Type: text/plain; charset=UTF-8 Date: Wed, 14 Apr 2010 11:54:08 -0700 MIME-Version: 1.0 Sent to CCL by: Babak Khalili [khalili.babak|-|gmail.com] Dear CCL subscribers, The 1st International Conference on Computation for Science and Technology (ICCST-I) is an international conference dedicated to promoting advances in Computational Methods for Science and Engineering. Building on the previous successful meetings, this Conference program aims to further foster and stimulate international scientific exchange and collaboration. Computational method has been applied in sciences, engineering and other related disciplines, such as computational chemistry, computational physics, computational biology, computational mathematics, computational mechanics for solids and structures, computational fluid dynamics, computational heat transfer, computational inverse problem, computational meso/micro/nano mechanics, computational penetration mechanics, molecular and quantum methods, information technology, etc. By computational method, many monumental breakthrough have been achieved in science and engineering for promoting better live. To facilitate researchers in Asia-Pacific to disseminate their recent findings in computation and its application in science and technology, Bandung Institute of Technology (Indonesia), Chiang Mai University (Thailand) and Islamic Azad University (IAU), Khorasgan, Iran will co-organize an The 1st International Conference on Computation for Science and Technology which will be held in Chiang Mai, Thailand on 4-6 August 2010. The scientific program will include plenary and invited lectures to highlight some of the major developments in Computational Methods for Science and Engineering. International Proceedings with Peer Review will be published and the selected article will be published in Chiang Mai Journal of Science. For more information please visit the http://www.iccst2010.fa.itb.ac.id/ or contact to khalili[.]babak[at]gmail[.]com -- Babak Khalili Hadad, Msc., PhD., Interdisciplinary Sciences esearch director, Dept. of Biological Sciences, School of Sciences, IAU- Roudehen Branch Tel:+982177716556 Fax:+982177295628 Cell:+989123177387 E-mails: khalili.babak~~gmail.com bkhhaddad~~yahoo.com -- Babak Khalili Hadad, Msc., PhD., Biological Sciences research director, Dept. of Biological Sciences, School of Sciences, IAU- Roudehen Branch Tel:+982177716556 Fax:+982177295628 Cell:+989123177387 E-mails: khalili.babak~~gmail.com bkhhaddad~~yahoo.com From owner-chemistry@ccl.net Wed Apr 14 18:20:00 2010 From: "Jim Kress ccl_nospam(!)kressworks.com" To: CCL Subject: CCL: Available DFT codes for CUDA/GPU Message-Id: <-41661-100414165619-29262-6jNyYKey9ac9CeyzS7ZOTw{=}server.ccl.net> X-Original-From: "Jim Kress" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 14 Apr 2010 16:07:20 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam[#]kressworks.com] Try FireFly http://classic.chem.msu.su/gran/gamess/index.html Jim > -----Original Message----- > From: owner-chemistry+ccl_nospam==kressworks.com%a%ccl.net [mailto:owner- > chemistry+ccl_nospam==kressworks.com%a%ccl.net] On Behalf Of John McKelvey > jmmckel- -gmail.com > Sent: Wednesday, April 14, 2010 1:09 PM > To: Kress, Jim > Subject: CCL: Available DFT codes for CUDA/GPU > > > Sent to CCL by: John McKelvey [jmmckel#%#gmail.com] > Folks, > > I need to expand my general DFT capability and wonder if there are > available DFT codes (hopefully free) available for CUDA/GPU. > > Suggestions? > > Thanks! > > John > > -- > John McKelvey > 10819 Middleford Pl > Ft Wayne, IN 46818 > 260-489-2160 > jmmckel],[gmail.com From owner-chemistry@ccl.net Wed Apr 14 21:39:01 2010 From: "Julia Rice julia(a)almaden.ibm.com" To: CCL Subject: CCL: Computational Symposium: Electrochemical Energy Storage beyond Li ion Message-Id: <-41662-100414150239-9179-6Au8wRZJ2JMw28PDk551OQ-x-server.ccl.net> X-Original-From: "Julia Rice" Date: Wed, 14 Apr 2010 15:02:38 -0400 Sent to CCL by: "Julia Rice" [julia**almaden.ibm.com] Electrochemical Energy Storage beyond Lithium Ion: Computational Perspectives Symposium," May 3-4, 2010, at Argonne National Laboratory Electrochemical energy storage has great promise for electric vehicles that can help end our dependence on petroleum imports and for integration of renewable electricity generation into our transmission grid. However these outcomes are dependent on breakthroughs and advances in electricity storage technologies, where computational science and engineering are playing a major role. This symposium will bring together leaders in theory, modeling and simulation, and experiment to focus on how computational science can make transformational advances in electrochemical energy storage science and technologies. The aim is to accelerate innovation, decrease costs, and improve the safety of advanced, scalable electrochemical energy storage concepts and systems beyond lithium ion. The conference agenda features a strong slate of speakers covering many aspects of next generation electrochemical storage. The agenda is now posted on the symposium web site, along with registration and visitor information. http://events.cels.anl.gov/ees-computational2010/ To more fully understand the contribution that computational science will make to accelerating progress toward scalable electrochemical energy storage systems, poster abstracts are invited for the May 3rd poster session. See the web site for details. This symposia is part of a series organized by a consortium of IBM Research and three U.S. national laboratories (Argonne, Oak Ridge, and Pacific Northwest). If you have questions or special needs with respect to visiting Argonne, or for information about other symposium arrangements please contact: Kathy DiBennardi Argonne National Laboratory phone: 630-252-8600 fax: 630-252-6333 email: dibennar(!)mcs.anl.gov From owner-chemistry@ccl.net Wed Apr 14 22:14:01 2010 From: "VICTOR MANUEL RAYON RICO victormanuel.rayon-$-uva.es" To: CCL Subject: CCL: Available DFT codes for CUDA/GPU Message-Id: <-41663-100414153322-27797-qijkChqsSs1VzCRETZ2PMw=server.ccl.net> X-Original-From: "VICTOR MANUEL RAYON RICO" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Wed, 14 Apr 2010 20:30:42 +0200 MIME-Version: 1.0 Sent to CCL by: "VICTOR MANUEL RAYON RICO" [victormanuel.rayon]![uva.es] Hi John, TeraChem is scheduled to be released May 1st this year (www.petachem.com) Víctor > Sent to CCL by: John McKelvey [jmmckel#%#gmail.com] > Folks, > > I need to expand my general DFT capability and wonder if there are > available DFT codes (hopefully free) available for CUDA/GPU. > > Suggestions? > > Thanks! > > John > > -- > John McKelvey > 10819 Middleford Pl > Ft Wayne, IN 46818 > 260-489-2160 > jmmckel],[gmail.com> > > -- Victor M. Rayon Rico Departamento de Quimica Fisica y Quimica Inorganica Facultad de Ciencias Universidad de Valladolid 47011 Valladolid (Spain) e-mail: victormanuel.rayon+/-uva.es website: http://www3.uva.es/rayon