From owner-chemistry@ccl.net Wed Apr 25 08:32:00 2018 From: "Stefan M Guessregen stefan.guessregen/./sanofi.com" To: CCL Subject: CCL: Call for Papers, GCC 2018, 14th German Conference on Chemoinformatics Message-Id: <-53266-180425082842-8263-uhQ/2i1PnZfP2RtelKC9Vw%server.ccl.net> X-Original-From: "Stefan M Guessregen" Date: Wed, 25 Apr 2018 08:28:38 -0400 Sent to CCL by: "Stefan M Guessregen" [stefan.guessregen,+,sanofi.com] Dear colleagues and friends, the division Computers in Chemistry (CIC) of the German Chemical Society (GDCh) cordially invites you to participate in the 14th German Conference on Chemoinformatics. The conference will take place November 11-13, 2018 in Mainz, Germany. The conference reflects and highlights the important role of chemoinformatics, which connects the modern information and data-driven world with computational modelling of molecular systems. It spans a wide range of subjects related to the use of computers in chemistry, pharmacy, materials science and biology; from informatics and data science to atomistic modelling, and from fundamental academic research to industrial applications. Confirmed Speakers: * Yulia Borodina, FDA, USA * Nathan Brown, BenevolentAI, GB * Zoe Cournia, Academy of Athens, Greece * Gabriele Cruciani, University of Perugia, Italy * Michael Gilson, University of California, San Diego, USA * Stefan Grimme, University of Bonn, Germany * Johanna Jansen, Novartis, USA * Georgia McGaughey, Vertex Pharmaceuticals, USA * Brian Shoichet, University of California, San Francisco, USA There will be sessions on: * Big Data and Deep Learning * Chemical Information * Chemoinformatics and Drug Discovery * Databases and Data Handling * Materials Sciences * Molecular Modelling and Design * Protein Modelling * Simulations * Structure Determination * Target and ADMETox prediction The scientific programme will include plenary and contributed lectures, posters and software presentations. The language of the conference is English. The deadline for submissions of oral contributions and research telegrams is May 31, 2018. The deadline for poster submissions is August 31, 2018. See more details at https://www.gdch.de/gcc2018 Registration will open in May 2018 at: https://www.gdch.de/gcc2018 Hope to see you in Mainz, The organizers From owner-chemistry@ccl.net Wed Apr 25 09:36:00 2018 From: "Suresh Kumar Venkata Neelamraju nvs.kumar^^iiit.ac.in" To: CCL Subject: CCL:G: Magnitude of static field used for calculation of polarizability Message-Id: <-53267-180425092232-28602-DKwUDmLUpsr5uDvFVFM7BQ]=[server.ccl.net> X-Original-From: "Suresh Kumar Venkata Neelamraju" Date: Wed, 25 Apr 2018 09:22:28 -0400 Sent to CCL by: "Suresh Kumar Venkata Neelamraju" [nvs.kumar%x%iiit.ac.in] Dear members of CCL, Can anyone please inform the magnitude of static field used by Gaussian09 for calculation of static polarizability. with thanks and regards, Suresh Kumar. From owner-chemistry@ccl.net Wed Apr 25 11:28:01 2018 From: "Vera Krewald v.krewald/a\bath.ac.uk" To: CCL Subject: CCL: Quantum BioInorganic Chemistry IV: registration & abstract submission Message-Id: <-53268-180425112702-18743-ndv3qeih0h67/N+8t+b8AA]_[server.ccl.net> X-Original-From: "Vera Krewald" Date: Wed, 25 Apr 2018 11:27:01 -0400 Sent to CCL by: "Vera Krewald" [v.krewald=bath.ac.uk] Dear colleagues, this is a reminder that the early bird registration deadline for Quantum Bio-Inorganic Chemistry IV will close on May 11. If you submit your abstract before April 30, we will be able to let you know before the early bird deadline whether you are selected for a contributed talk. The topics of the conference include inorganic and bioinorganic chemistry, catalysis, photochemistry, transition metal chemistry, metals in biomolecules, metalloproteins, and method developments from quantum mechanics to molecular dynamics. We are honoured to have secured outstanding speakers: Jochen Blumberger, University College London Serena DeBeer, MPI for Chemical Energy Conversion, Muelheim an der Ruhr Odile Eisenstein, University of Montpellier Leticia Gonzalez, University of Vienna Jeremy Harvey, KU Leuven Lynn Kamerlin, Uppsala University Sandra Luber, University of Zuerich Stuart Macgregor, Heriot-Watt University, Edinburgh Dimitrios A. Pantazis, MPI Kohlenforschung, Muelheim an der Ruhr Clotilde Policar, Ecole Normale Suprieure, Paris Mariusz Radon, Jagiellonian University, Krakow Markus Reiher, ETH Zuerich Kristine Pierloot, KU Leuven Ursula Roethlisberger, EPF Lausanne Lubomir Rulisek, Academy of Sciences of the Czech Republic Ulf Ryde, Lund University Per Siegbahn, Stockholm University Marcel Swart, University of Girona More detailed information is available on our website, https://sites.google.com/site/qbiciv, and you can also follow us on Twitter ('at'QBIC_IV) for updates. We are looking forward to welcoming you to the beautiful city of Bath in September! With best wishes, The organising committee Rob Deeth, University of Bath Vera Krewald, University of Bath Claire McMullin, University of Bath Ulf Ryde, Lund University Lubomir Rulisek, IOCB, Czech Academy of Sciences From owner-chemistry@ccl.net Wed Apr 25 13:14:00 2018 From: "Dorine Vidal dvidal[-]chemcomp.com" To: CCL Subject: CCL: CCG Webinar: New and Enhanced Features in MOE 2018 | Apr. 25 & May 3 Message-Id: <-53269-180425115622-29431-JU78qJ+Oc2NfKQXR8nUM1Q*_*server.ccl.net> X-Original-From: "Dorine Vidal" Date: Wed, 25 Apr 2018 11:56:20 -0400 Sent to CCL by: "Dorine Vidal" [dvidal||chemcomp.com] Join us for a free live webinar: New and Enhanced Features in MOE 2018.01 Learn about the new capabilities in the latest version of the MOE software release, which includes applications for performing torsion scans and analyses, modeling natural and synthetic polynucleotide systems, and calculating R-group contributions to molecular properties through MOEsaic. We will also describe enhancements to the VCD spectral analysis application for predicting VCD spectra and the MOE graphical user interface, which now supports the HP zSpace immersive virtual holographic 3D visualization platform. Wednesday, April 25 2:00 pm EDT | New and Enhanced Features in MOE 2018.01 ------------------------------------------------------------------------- - Speaker: Mike Drummond, Scientific Applications Manager, Chemical Computing Group - Moderator: Alain Deschnes, Director of Scientific Services, Chemical Computing Group - Register at: https://bit.ly/2HeJk6t Thursday, May 3 10:00 a.m. EDT | New and Enhanced Features in MOE 2018.01 ------------------------------------------------------------------------- - Speaker: Barbara Sander, Applications Scientist, Chemical Computing Group - Moderator: Freya Klepsch, Applications Scientist, Chemical Computing Group - Register at: https://bit.ly/2HTt9st ================================================== About MOE: MOE is a leading drug discovery software platform that integrates visualization, modeling and simulations, as well as methodology development, in a single package. MOE scientific applications are used by medicinal chemists, biologists, crystallographers and computational chemists in pharmaceutical, biotechnology and academic research. For a more detailed software overview, please visit: http://www.chemcomp.com/software Try MOE: Request a trial version of MOE at http://www.chemcomp.com/Product-Trial_Request.htm ================================================== From owner-chemistry@ccl.net Wed Apr 25 13:48:01 2018 From: "Kathrin Helen Hopmann kathrin.hopmann%a%uit.no" To: CCL Subject: CCL: Quantum BioInorganic Chemistry IV: registration & abstract submission Message-Id: <-53270-180425133320-32458-2Dd60tiueh6OGtTv/TBOtA-,-server.ccl.net> X-Original-From: Kathrin Helen Hopmann Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 25 Apr 2018 17:33:12 +0000 MIME-Version: 1.0 Sent to CCL by: Kathrin Helen Hopmann [kathrin.hopmann[a]uit.no] I enjoyed seeing a list of invited speakers that featured >40% females. Thank you to the organizers. Kathrin -----Original Message----- > From: owner-chemistry+kathrin.hopmann==uit.no[A]ccl.net On Behalf Of Vera Krewald v.krewald/abath.ac.uk Sent: 25 April 2018 17:27 To: Kathrin Helen Hopmann Subject: CCL: Quantum BioInorganic Chemistry IV: registration & abstract submission Sent to CCL by: "Vera Krewald" [v.krewald=bath.ac.uk] Dear colleagues, this is a reminder that the early bird registration deadline for Quantum Bio-Inorganic Chemistry IV will close on May 11. If you submit your abstract before April 30, we will be able to let you know before the early bird deadline whether you are selected for a contributed talk. The topics of the conference include inorganic and bioinorganic chemistry, catalysis, photochemistry, transition metal chemistry, metals in biomolecules, metalloproteins, and method developments from quantum mechanics to molecular dynamics. We are honoured to have secured outstanding speakers: Jochen Blumberger, University College London Serena DeBeer, MPI for Chemical Energy Conversion, Muelheim an der Ruhr Odile Eisenstein, University of Montpellier Leticia Gonzalez, University of Vienna Jeremy Harvey, KU Leuven Lynn Kamerlin, Uppsala University Sandra Luber, University of Zuerich Stuart Macgregor, Heriot-Watt University, Edinburgh Dimitrios A. Pantazis, MPI Kohlenforschung, Muelheim an der Ruhr Clotilde Policar, Ecole Normale Suprieure, Paris Mariusz Radon, Jagiellonian University, Krakow Markus Reiher, ETH Zuerich Kristine Pierloot, KU Leuven Ursula Roethlisberger, EPF Lausanne Lubomir Rulisek, Academy of Sciences of the Czech Republic Ulf Ryde, Lund University Per Siegbahn, Stockholm University Marcel Swart, University of Girona More detailed information is available on our website, https://sites.google.com/site/qbiciv, and you can also follow us on Twitter ('at'QBIC_IV) for updates. We are looking forward to welcoming you to the beautiful city of Bath in September! With best wishes, The organising committee Rob Deeth, University of Bath Vera Krewald, University of Bath Claire McMullin, University of Bath Ulf Ryde, Lund University Lubomir Rulisek, IOCB, Czech Academy of Scienceshttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt