FPSchool aims to contribute to the training of scientists in treatment of X-ray and neutron diffraction data.

The school is based on intensive hands-on sessions using the computer programs of the FullProf Suite.

We are happy to announce VI-th National Crystallographic Symposium (NCS2016) that will be held on October 05-07, 2016, Sofia, Bulgaria.

As you may have already recognized this is will be the sixth "NCS" of the series started in 2009.

We have already started the preparation of the next issue of the conference (submitted manuscripts will be published in the journal “Bulgarian Chemical Communications”, a special issues due April 2017).NCS16 papers will also be online available in full text via the present platform.  You are warmly invited to come and join us!

NCS2016 is held under the auspices of BCS and is the major event on Crystallography, crystal growth, structure analyses and related techniques in Bulgaria. The Symposium aims at the applications of different crystallographic techniques in combination with other methods in the fields of materials sciences, mineralogy, biology, environmental engineering, computational methods etc. Bringing together researchers from different areas NCS16 will provide them with a high-qualified platform for them to share their latest studies and to assist further findings and collaboration.

With passionate participants from the world, NCS2016 Â would be perfect for you to present your research and find collaboration for your future work.

The School is intended for senior postgraduates and postdocs in all areas of crystallography (including macro- and small-molecule crystallography, powder diffraction, and small-angle scattering) who may want to become involved in software development, but lack experience in this.

The 2017 IUCr Crystallographic Computing School will take place at the Molecular Biophysics Unit at the Indian Institute of Science in Bangalore, India. It will introduce modern methods of programming crystallographic calculations in a series of lectures and in-depth tutorials by leading crystallographic software developers. Our teachers are drawn from across the crystallographic world and include experts in protein, small-molecule and powder crystallography. By working together, we aim to share what we know with the next generation of crystallographic developers.

This is a Workshop of the 66th Annual Meeting of the American Crystallographic Association.

Description:

• Part A: Small Molecular and Solid State Chemistry - morning session
• Part B: Macromolecules - afternoon session

SHELX is a set of programs for the determination of small (SM) and macromolecular (MM) crystal structures by single crystal X-ray and neutron diffraction. These stand-alone executables require no libraries, extra files or environment variables. They are compatible with all modern versions of Linux, Windows and MacOSX, and are free for academic use. For-profit users are expected to pay a licence fee that covers development and support for all users.

The programs may be called from a GUI such as shelXle, Olex2, Oscail or WinGX (SM refinement) or hkl2map (MM phasing), or from a command line in a terminal window (for Windows, this is called Command Prompt and may be found in Accessories). Several of the programs output an instruction summary if called without a filename. SHELX-2015 contains the following programs:

• SHELXT - New small molecule (SM) structure solution program.
• SHELXS - Classical direct methods for SM structure solution.
• SHELXL - SM and MM refinement, more or less compatible with SHELX76 and SHELXL-97.
• CIFTAB and ShredCIF - editing and processing SM CIF files from SHELXL.
• SHELXC, SHELXD and SHELXE - MM phasing. SHELXD is also useful for SM direct methods.
• AnoDe - preparation and analysis of MM anomalous density maps.

Participants may register for one or both session. The cost of each session is $25 for students and postdocs and $50 for all others.

Contact:

George Sheldrick:Â http://shelx.uni-ac.gwdg.de/~gsheldr/

This is a Workshop of the 66th Annual Meeting of the American Crystallographic Association.

Description:

The CSD Python API workshop is ideal for researchers that have some basic familiarity with the CSD-System, but are interested in learning about more flexible and sophisticated ways to interact with CSD data and functionality; however, anyone is invited to attend.Â

Attendees will not need to be expert in programming or scripting languages, but simply be comfortable with computer systems in general. Our experienced staff will be available to assist with any questions you might have and at the end of the workshop there will be an opportunity to trouble-shoot with the instructors. The instructors will remain for the duration of the ACA conference to provide any additional help and feedback that attendees might appreciate after the workshop.

Almost all ACA attendees will already have access to the CSD Python API through their institution's CSD-System licence, but if attendees do not already have a licence, we can provide short-term workshop licences in advance. Participants will be expected to bring along their own laptops and to have already installed the CSD-System, Python and the CSD Python API on their laptop prior to the workshop.

The workshop will begin at 1:30 and end at approx. 5:00, on Friday, July 22.

Lunch will be provided from 12:30 until 1:30.

All participants must preregister for the workshop, but there is no registration fee.

Contact:

Peter Wood, CSD-System Product Manager, CCDC
[email protected]Â

Suzanna Ward, Manager - Cambridge Structural Database, CCDC
[email protected]

Erin Davis, Scientific Relations Manager, CCDC
[email protected]

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Following the success of our previous sessions of these training courses we would like to offer them again in April 2016. These courses are open to both facility staff and any interested people from other institutions.

9th annual CCP4 USA Crystallography School organized jointly with the National Institute of General Medical Sciences and National Cancer Institute Structural Biology Facility at the Advanced Photon Source (GM/CA@APS).

Data collection workshop the first three days: beamline training and data collection on GM/CA@APS beamlines 23ID-B and 23ID-D. For data collection, only the participants' crystals will be used.
Crystallographic computation workshop: The rest of the time after data collection will feature many modern crystallographic software packages taught by authors and other experts. The daily schedule will be organized in three sections â€" lectures, tutorials, and hands-on, interactive trouble-shooting.
There will be model data sets available for tutorials but data, provided by participants, will have higher priority for the hands-on sessions.

Applicants: Graduate students, postdoctoral researchers and young scientists at the assistant professor level, along with commercial/industrial researchers are encouraged to apply. Only 20 applicants will be selected for participation. Participants of the workshop are strongly encouraged to bring their own problem data sets or crystals so the problems can be addressed during data collection and/or computation workshops.

Application: Application deadline is April 21.

Registration fees: The registration fee for the selected participants is $400 for the academic and $950 for the industrial researchers. The link for the on-line payments and instructions will be provided once the selection process is completed. The students will be responsible for their transportation and lodging. The workshop organizers can assist in making the reservations at economical lodging at the Argonne Guest House. The workshop will cover all other expenses.

A workshop (WK.02) at the ACA meeting

This one-day workshop will focus on computational approaches to structural modelling and analysis. In the first session, a brief reprise of fundamental concepts will be provided, with a focus on pitfalls in data acquisition and reduction that can affect subsequent data analysis and modelling. The remainder of the day will be allocated to the hand-on application of the leading software packages to the analysis of solution scatter. This workshop will feature direct participation from the creators of the most prevalent software packages currently used (including BioSAXS(EMBL), SIBYLS, CCP-SAS, FoXs and IMP). The participating groups will present their software, including the basis for the algorithms employed, and further deliver guided hands-on tutorials for workshop participants. This approach will introduce and train participants on the appropriate application of these tools, including experimental design, model preparation, comparison of structural models using both SAS and complementary information, validation, and most importantly the limitations of interpretation with regards to the biological conclusions that can be made.

The workshop format will include lectures, and a selection of hands-on practical exercises. Students will be expected to bring laptops with appropriate pre-installed software as necessary. Prior to the workshop, a website will be made available containing installation instructions and
software for each tutorial.

The Seventh edition is to be held at the Institute Química-Física Rocasolano- CSIC

Invited speakers and tutors:

Paul Adams, Berkeley, USA
Pavel Afonine, Berkeley, USA
Armando Albert, Madrid, Spain
Kay Diederichs, Konstanz, Germany
Paul Emsley, Cambridge, UK
Carmelo Giacovazzo, Bari, Italy
Xavier Gomis-Ruth, Barcelona, Spain
Juan Hermoso, Madrid, Spain
Eugene Krissinel, Oxford, UK
Rob Nicholls, Cambridge, UK
Maria Solá, Barcelona, Spain
Isabel Usón, Barcelona, Spain

The workshop has been designed for postgraduate, postdoctoral and research scientists that deal with macromolecular crystallography but need further knowledge on the routine uses, the state of the art and fundamentals that underlie the modern techniques for macromolecular crystallography. The topics will cover crystallographic computing and fundamentals using XDS, CCP4 and Phenix, as well as the state of the art on topics such as the strategies for protein production, phasing with ARCIMBOLDO, SHELX and SIR2014, modeling with COOT and low resolution techniques. MCS2016 will provide five days of lectures and workshops. The course is designed for 25 highly motivated students.

Requests to participate must be sent by a free-formated E-mail, before March 28, 2016 to the following address: [email protected], indicating the motivation to participate and experience on macromolecular crystallography and including a letter of recommendation from PhD Director (only for PhD students). Accepted participants will be notified by e-mail before April 4, 2016.

This course is aimed at structural biologists with high resolution EM maps
ready for / in the process of modelling building and refinement. This
three day course will host some of the leading software developers and
provide ample contact time to allow delegates to discuss their data in
detail alongside traditional lectures and tutorials.

The course will be held at the RAL / Diamond campus, Harwell, UK.
Registration is free and we will provide food and two nights accommodation
at the Bear Hotel in nearby Wantage (2nd & 3rd March). Delegates are asked
to meet their own travel costs.

The course is limited to 20 delegates which will be selected from all
applicants. A maximum of 50 applicants can register interest.

Applications will close on Tuesday 2nd February and the 20 successful
applicants will be notified the following day.

* Confirmed tutors:

Kevin Cowtan (Buccaneer, York)
Paul Emsley (Coot, MRC-LMB Cambridge)
Agnel Joseph (FlexEM, Birkbeck)
Garib Murshudov (Refmac5, MRC-LMB Cambridge)
Maya Topf (FlexEM, Birkbeck)

Sessions include:

24th February afternoon optional session Hands on software:

 *  MX pipelines and XIA2 at Diamond
 *  Tutorial sessions:
    *  CCP4i2: scaling with Aimless, phasing and refinement (CCP4 team)
    *  Data processing with DIALS

25th February session on MX beamlines:

 *  Mini-Kappa goniometry / Anomalous data collection
 *  Sample humidity control (HC1)
 *  I24 new end station/ In situ diffraction
 *  Fragment screening in crystals - I04-1/Lab36
 *  Experiment database: ISPyB

Registration is free-of-charge with lunch provided on the 24th and 25th February, and accommodation and dinner for the night of the 24th February. Travelling expenses within the UK will also be provided. The training is targeted at all users, and is not limited to students and post docs. It is essential that each BAG sends at least one representative per calendar year.

Places are limited to twenty five participants. The registration deadline is on the 4th February.

Â

TopicsÂ

• NMR theory (product operator formalism)
  
• Multidimensional and multinuclear NMR
• Partial alignment of biomolecules
• Structure calculations and computational methods
• Solid state NMR
• Pulse sequences involving pulsed field gradients
• Methods for spectral assignment
• Relaxation theory and dynamics
• Protein expression and isotope labeling
• NMR enhancement methods (hyperpolarization and DNP)

Computers in Chemistry

ICME 2016

Second International Workshop on Software Solutions for Integrated Computational Materials Engineering

The second edition of the International Workshop on Software Solutions for Integrated Computational Materials Engineering (ICME 2016) will take place on 12-15 April 2016 in Barcelona, Spain. The first edition of this workshop was held in Rolduc (The Netherlands) on 24-27 June 2014.Â

The objectives of ICME 2016 are to discuss necessary steps and outline a concept to create a global and open standard for information exchange between different models/tools in ICME, to generate a comprehensive, structured inventory of solutions, to convene and to network software providers/developers â€" both commercial and academic - being interested to provide their solutions to the growing ICME community, to create awareness about existing models and solutions - along all the process steps and accross all the scales - for the computational modelling of multiphysics and multiscale problems, to identify options and needs for coupling of individual codes, and to identify needs for model functionalities up-stream the process chains on the basis of requirements by models downstream the value chain.Â

The workshop is promoted by the Integrated Computational Materials Engineering expert group (ICMEg) and supported by the European Commission under grant No. NMP3-CA-2013--606711.