CECAM/NIH-sponsored Workshop on
Theoretical and Computational Biophysics
Jülich Supercomputing Centre
Jülich, Germany, August 15-19, 2016

"Hands-on" Workshop on Computational Biophysics at Jülich, Germany

Hexameric Helicases Loading Onto mRNA

Single-particle cryo-electron microscopy is an emerging technique to determine structures of biological macromolecules, in particular large protein complexes. Cryo-EM has made tremendous technical advances in the past two years mainly due to the development of a new electron detector that allows for reconstructing density maps at resolutions below 4 Angstroms. This "resolution revolution" turned cryo-EM very quickly into a major technique for atomic structure determination of biomolecules. The cryo-EM community now needs to be trained in translating EM density maps into reliable atomic models.

This workshop will be presented by members of the Theoretical and Computational Biophysics Group from the University of Illinois at Urbana-Champaign and members of the Computational Structural Biology Group from Forschungszentrum Jülich.

The course will cover recent developments in cryo-EM guided modeling of macromolecular structures and offer participants practical experience in using these methods. Theory lectures (mornings) and hands-on tutorials (afternoons) will provide a comprehensive overview of methods for cryo-EM guided modeling implemented in DireX, NAMD/VMD, and Rosetta, which are currently the leading software for cryo-EM guided modeling. Relevant concepts and computational methods will be introduced, and multiple case studies will be presented to showcase how these methods can lead to scientific discovery. Specific topics will include: molecular dynamics simulation, de novo structure determination based on cryo-EM maps, deformable elastic networks, stereochemical validation of proteins and nucleic acids, improvement of low-resolution crystal structures, and quality checks of fitted structures.

The workshop is designed for students and researchers in computational and/or biophysical fields who seek to extend their research skills to include computational and theoretical expertise, as well as other researchers interested in theoretical and computational biophysics. Theory sessions in the morning will be followed by hands-on computer labs in the afternoon in which students will be able to set up and run simulations. Enrollment limited to 25 participants.

Computational Biophysics Workshops

August 15-19, 2016

Jülich Supercomputing Centre
52425 Jülich, Germany
+49 2461 61 6402



K. Schulten (UIUC)
Gunnar Schroeder (JSC)
Frank DiMaio (U Wash)
Holger Stark (Max Planck Institute)
Friedrich Foerster (Max Planck Institute)
Stefan Raunser (Max Planck Institute)





General Questions:

No registration fee. Enrollment limited to 25 participants.

While desktop workstations will be provided, it is strongly recommended that attendees bring their own laptops. Attendees must arrange their own travel and housing accommodations. Recommended hotels in Jülich, from which a shuttle to the workshop location will be accessible, are listed below:

Baierstraße 1, 52428 Jülich
tel: +49 2461 931190

Bahnhofstraße 5, 52428 Jülich
tel: +49 2461 68070

Hotel Hexenturm
Große Rurstraße 94, 52428 Jülich
tel: +49 2461 97060

Significant Dates
Date (in 2016):
Application deadline for full consideration:
June 15, 5:00 pm EST
Selection and notification of participants by:
Ongoing through June 30
Confirmation of attendance by participants due by:
Two days after acceptance notice
Payment of workshop fee due by:
Five business days after confirmation

The workshop will be held at the Jülich Supercomputing Centre and is sponsored by:
Centre Europèen de Calcul Atomique et Molèculaire (CECAM)
National Institute of General Medical Sciences
NIH Center for Macromolecular Modeling and Bioinformatics (NIH 9P41GM104601)
NIH Hands-on Workshops on Computational Biophysics (NIH 1R25GM103771-01)
The Blue Waters System at the National Center for Supercomputing Applications at the University of Illinois

Workshop advertised in part via a posting to the Computational Chemistry List (
Last updated: August 12, 2016
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