IUCr - 23rd Congress and general assembly - Industrial                               Français Welcome Important Dates/Venue Travel and General Information Registration Accommodations Program  Scientific Program  Instructions for poster presenters Plenary Lectures Keynotes Microsymposia    Onsite Events  IUCr Workshops, Aug 5 Industrial Workshops/Events Side meetings    Software Fayre  Social Activities Program at a Glance   Students Grants / Awards     Mobile App - myIUCR2014 Abstracts   Call for Abstracts  Instructions for abstract submission   Sponsorship and Exhibitor Opportunities Satellite Meetings Downloads Related Links Expression of Interest Organization  LOC Executive Committee International Program Committee Local Organizing Committee    Contact Us Site map                                          Program/WorkshopsIndustrial        The following workshops and events have been organized by industrial or commercial organizations and will take place between August 5-12, 2014, in Montréal.   Registration for these events will be directly through the workshop organizer(s) and are detailed in each description found below. For more information on specific workshops, please contact the organizer directly.   If you have a workshop or event that you would like to post on this page, please contact the IUCr Congress Management Office at [email protected]. 

  

 For information on related workshops or events occurring before or after the congress, please see our Satellite Meetings page.  

   Title

  Tailor-made force fields and dispersion-corrected DFT for crystal structure prediction and other crystallographic applications

   Location

 Palais des congrès, Room 522bc   Date

 Tuesday August 5, 2014, 13:15 - 17:00

   Tutors

 Dr. Marcus A. Neumann, Avant-garde Materials Simulation Deutschland GmbH

 Dr. Jacco van de Streek, Department of Pharmacy, University of Copenhagen

   Description

 The workshop is a basic introduction to the GRACE program, which achieved the highest success rates in the 2007 and 2010 blind tests on the crystal structure prediction (CSP) of organic molecules. Two important ingredients of the CSP procedure, the energy minimization of large crystal structures with dispersion-corrected density functional theory (DFT-d) and the automated generation of tailor-made force fields from DFT-d reference data have turned out to be potentially useful tools for crystallographers in their own right. Third party codes are used for the actual DFT calculations.  

 The workshop will consist of a theory section (1.5 hours) and a hands-on tutorial section (2.5 hours). Participants will learn how to submit large collections of structural models to a high-performance computing cluster for energy minimization, how to verify the validity of crystal structure solutions by DFT-d calculations, how to generate tailor-made force fields and how to perform crystal structure predictions.  

 All calculations will be run on a remote high-performance computing cluster. Participants should bring their own laptop featuring an application for remote login. Participants are invited to come with their own structures for running energy minimizations or discussing the feasibility of CSP studies. The high-performance computing cluster will be available throughout the entire length of the IUCr meeting for one CSP study on a molecule brought in by the participants.

  

   Cost

 No Cost, coffee will be served.

   Contact

 Marcus Neumann, mailto:[email protected] 

   Registration

 http://www.avmatsim.de/events/application-form  NOTE: Registration is limited to 51 participants 

   Website URL

 http://www.avmatsim.de 

    

   Title

 Wyatt Technology Workshop: "The Light Scattering Toolbox for Biomolecular Crystallographers" 

  

   Location

 Palais des congrès, Room 519a

   Date

 Wednesday August 6, 2014

   Description

 Crystallization and structural characterization of biomacromolecules by XRD and SAXS are laborious and expensive processes. This workshop will present and discuss tools based on (visible) light scattering that can help minimize the cost and effort as well as provide complementary and orthogonal structural characterization. These tools include Dynamic Light Scattering (DLS) for rapid, semi-quantitative assessment of sample quality as well as rational optimization of crystallization buffers; Multi-Angle Light Scattering coupled to Size Exclusion Chromatography (SEC-MALS) for quantitative and precise sample characterization prior to expensive synchrotron beam time; and Composition-Gradient Multi-Angle Light Scattering (CG-MALS) for independent label-free determination of the affinity and absolute molecular stoichiometry of biomolecular interactions, in solution. While these are relatively low-resolution techniques, DLS, SEC-MALS and CG-MALS illuminate the path to more effective utilization of the primary resources for high-resolution structural characterization. 

  

 The workshop will cover basic theory of operation, a description of the instrumentation and some relevant application examples. 

   Cost

 No Cost, LUNCH WILL BE SERVED

   Contact

 Dan Some, [email protected] 

   Registration

 Registration limited to 150 participants

   Website URL

 http://www.wyatt.com/iucr2014-workshop-registration

    

   Title SAXS of diluted systems and instrumentation

   Location Palais des congrès, Room 517a    Date Thursday, August 7 / 12:15 - 13:45   Description   The aim of this session is to highlight cutting-edge progress of laboratory instrumentation and software analysis for small angle x-ray scattering applied to diluted or low scattering systems as such as but not limited to biological compounds. Most recent development of data packages by teams from synchrotron facilities as well as latest developments of laboratory beamlines will be addressed. 

   Cost No Charge   Registration  http://events.xenocs.com   Website URL www.xenocs.com     Title High efficiency tools for in-house X-ray scattering and X-ray diffraction   Location Palais des congrès, Room 518abc   Date Thursday, August 7 / 19:00 - 21:00   Description The workshop will focus on latest achievements in X-ray source and X-ray detector technology and discuss their benefit for day-to-day applications for SC-XRD, XRD and SAXS. 

 Ever smaller crystals seen in structural biology and chemical crystallography are demanding more powerful instrumentation, while at the same time budgetary constraints call for the most economical solutions. We will discuss latest software and hardware improvements for the D8 QUEST and D8 VENTURE series. We will present exciting examples on the application of our hot sources, the METALJET, the TXS and the IµS, but also improvement in sealed tube and CMOS detector technology will be given. SAXS applications for life sciences and material sciences also greatly benefit from these developments.

 In XRD, the new energy discriminative LYNXEYE XE detector allows 0D, 1D, and 2D data collection with unique energy resolution. Kß radiation and specimen fluorescence is effectively filtered, thus eliminating the need for Kß-filters or secondary monochromators. Furthermore, in combination with a new motorized anti-scatter screen, diffraction data can be collected virtually free of instrument background. Developments in hardware go along with software, most notably TOPAS. New features available in V5 will be discussed.

   Cost No costs, finger food, light refreshments and cocktails will be served   Contact Jennifer Schulz, [email protected] 

   Registration http://www.bruker.com/events/iucr-seminar or visit us at our booth #241 to register. 

 Note: As seating is limited registration is required. One lucky attendee will win an iPad Air

   Website URL http://www.bruker.com/sc-xrd    

   Title AGILENT'S Lunch and Learn Symposium   Location Palais des congrès, Room 520ad   Date Friday, August 8, 2014 / 12:15 - 13:45   Description Hear the latest news from 

 You are cordially invited to join Agilent's lunch Symposium during IUCr and hear the latest developments in single crystal X-ray Diffraction techlology. 

 Overview: 

  The state of the art in detectors: the S2 Software advances and non-single crystal applications using Agilent diffractometers X-ray systems for structural biology from Agilent   

  Don't forget to visit our booth #102-104-201-203

   Cost No cost - lunch boxes will be provided    Contact Yen Silver, [email protected]   Registration Be sure to register up front, as seats are limited   Website URL www.agilent.com    

   Title ACelebration of 700,000 Small Molecule Crystal Structures   Location Palais des congrès, Room 516d   Date August 8, 2014 - 12:15 - 13:45   Description 

 Suzanna Ward1, Colin R. Groom1 and Matthew Lightfoot1

 1Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, UK

 Crystallographers have been responsible for some remarkable achievements, demonstrated by the 28 Nobel prizes awarded in the field. The crystallographic community can also claim a remarkable achievement: the output of every structure determination ever published is available for all. Not only can we learn from these individual structures, but we can learn from the collection.

 The Cambridge Structural Database (CSD) is one of the collections of crystallographic data and it contains all the small molecule crystal structures ever published. Thanks to the hard working crystallographic community this valuable resource now contains over 700,000 crystal structures and the rate of growth of the CSD continues to rise. 

 In this International Year of Crystallography we will reflect on some of the more eccentric structures in the CSD and examine trends in the data in relation to authorship, citation, and crystallographic statistics such as space group, Z’ and polymorph propensities. We will present selected examples of the extraordinary, curious and bizarre and highlight some of our most prolific depositors. We will look at what structure contains the largest number of different elements, what is the longest (defensible) carbon-carbon covalent bond and the shortest.  Often the outliers help clarify the rules and in some cases have themselves given way to being part of the norm. 

 Most importantly we will take this opportunity to thank you, our depositors, and highlight some of your remarkable achievements before finding out how you would like to see us develop in the future.

   Cost No cost, buffet lunch will be served   Contact Susan Henderson, [email protected]    Registration Registration required vis Susan Henderson    Website URL http://www.ccdc.cam.ac.uk    

   Title Dectris Lunchtime Seminar

   Location Palais des congrès, Room 520ad   Date Saturday August 9, 2014 / 12:15-13:45    Description   In this seminar you will learn details about our two new exciting high performance X-ray detector series. Don't miss the event.

 The detailed program will be available at our booth #333 and our website prior to the seminar. 

   Cost

 No charge - snacks and beverages will be served   Contact Pamela Amrein, [email protected]    Registration  First come first served - limited to 290 participants   Webstie URL www.dectris.com    

   Title Crystal Engineering applications using the CSD Solid Form module

   Location Palais des congrès, Room 520ad   Date Sunday August 10, 2014 / 12:15-13:45

    Description The Cambridge Structural Database (CSD) is the world's repository for small molecule organic and metal-organic crystal structures. As such, this chemically diverse database of more than 700,000 structures is a crucially important resource for molecular design, materials development, research and education. The Cambridge Crystallographic Data Centre (CCDC) not only distribute the CSD but also provide a comprehensive set of software tools that enable the valuable structural data to be searched, analysed, visualised and explored.

  This workshop will provide an introduction to advanced usage of the CSD System (CSDS), in particular for crystal engineering applications such as understanding intermolecular interactions, polymorph analysis and co-crystal design. The workshop is ideal for both inexperienced and experienced users with an interest in crystal engineering or solid form analysis. Our experienced staff will also be available to assist with any questions you might have. 

  Participants should bring their own laptops to use during the workshop. For those without a current CSDS licence, a fully-licensed, short-term workshop version of the CSDS will be made available for pre-installation.  

   Cost No cost, packed lunch will be served.

   Contact

 Susan Henderson, [email protected] 

   Registration  NOTE: registration is limited to 40 participants

   Website URL

  www.ccdc.cam.ac.uk

    

  

  

  

         
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