Industrial
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 IUCR14@nrc-cnrc.gc.ca.
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, half day (afternoon) |
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 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.
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Cost |
No Cost, coffee will be served. |
Contact |
Marcus Neumann, mailto:workshop@avmatsim.eu |
Registration |
http://www.avmatsim.de/events/application-form |
Website URL |
The workshop is a basic introduction to the
Title |
The Light Scattering Toolbox for Biomolecular Crystallographers
|
Location |
Palais des congrès, Room 519a |
Date |
Wednesday August 6, 2014 |
Description |
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, dsome@wyatt.com |
Registration |
Registration limited to 150 participants |
Website URL |
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.
| Title | SAXS of diluted systems and instrumentation |
| Location | Palais des congrès, Room TBA |
| Date | Thursday, August 7 / 12:15 - 13:45 |
| Description |
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| Cost | |
| Registration | |
| Title | Dectris Lunchtime Seminar |
| Location | Palais des congrès, Room 516c |
| Date | Saturday August 9, 2014 / 12:15-13:45 |
| Description |  |
| Cost | No charge |
| Registration | first come first serve - limited to 290 participants |
| Title | Crystal Engineering applications using the CSD Solid Form module |
| Location | Palais des congrès, Room 520a |
| 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, henderson@ccdc.cam.ac.uk |
| Registration | NOTE: registration is limited to 40 participants |
Website URL |