This is an archive of the official website for the IUCrXXIII Congress at Montreal in 2014. Some images and text are missing and some links no longer work.

23rd Congress and General Assembly of the International Union of Crystallography - 5 to 12 August 2014 Montreal, Quebec, Canada Home Page

Program/Workshops
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 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:workshop@avmatsim.eu

Registration

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

Website URL

http://www.avmatsim.de

 

Title

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, dsome@wyatt.com

Registration

Registration limited to 150 participants

Website URL

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

 

Title

SAXS of diluted systems and instrumentation

Location Palais des congrès, Room TBA
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  
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

www.ccdc.cam.ac.uk