Macromolecular Crystallography Computing School
Last Update: Nov. 5, 1995
Sponsored by the Computing Commission of the International Union of
Crystallography (IUCr)
Dates: Afternoon of August 17 through August 22, 1996
Place: Western Washington University. WA
An International Macromolecular Crystallography Computing School will be
held in conjunction with the XVII Congress and General Assembly of the
IUCr to be held in
Seattle.
The School will concentrate on the most recent
aspects of macromolecular
crystallography computing, both theoretical and practical. Besides
lectures, there will be extensive hands-on sessions in using the latest
methods dealing with data collection (from both laboratory instrumentation
and the new synchrotron beamlines), phasing, including integrated approaches,
model building, refinement, and visualization.
In addition attention will be given to: analyzing and using
the fast growing body of macromolecular structure data; new data formats;
and new computing methods that can be applied universally.
For further information contact:
1. 3-4 hours of lectures each day. Perhaps one lecture for
all attendees followed by 2-3 hours of parallel lectures. All
lectures will relate to workshop/tutorial sessions. While there will
be a small number of invited speakers a posting will be made to
various bulletin boards well in advance of the meeting requesting
a one page abstract of a proposed presentation. Presenters will be
selected based on the originality and anticipated interest in the
suggested material. Selected presenters will be required to
submit a full paper in electronic format prior to the meeting for
inclusion in the published proceedings. The final proceeding will be
published as a book.
2. 3-4 hours of tutorials/workshop. Tutors will be expected
to lead attendees through real examples for which their computational
solution works. As much as possible attendees should come away
with enough knowledge to begin to use the technique effectively.
This is perhaps the most important and often least effectively
organized section of a school, therefore tutorial materials
will be carefully reviewed beforehand. All tutorial materials should
be in electronic form and will be available via the Internet to
anyone interested subsequent to the meeting.
3. Software demonstrations. All types of software will be
encouraged and authors/presenters will be expected to
show software to interested attendees.
4. Vendor demonstrations. Sponsors of the School will be invited to
demonstrate their products.
- Data Processing
- Advances in accuracy and automation
- New software systems
- New collector technology and the software to use it
- Data accuracy
- Phasing
- Maximum entropy / Likelihood & Bayesian Inference
- Integrated (AI) approaches
- Direct methods integrated with single isomorphous replacement
- Minimization Functions
- Model Building
- Improvements to modelling and electron-density fitting
- Homology modelling
- Automated electron density fitting
- Solvent modelling
- Refinement
- New restraints, new algorithms
- Real space refinement
- Visualization
- Using surfaces, electrostatic potential
- Analysing and Visualizing Macromolecular Data
- The Protein Data Bank(PDB)
- Databases, knowledge bases
- Homology modelling
- Heterogeneous data analysis
- Electrostatics
- Surface representation
- Structure accuracy
- Miscellaneous
- Software Packages (Mostly covered in tutorials)
- BUSTER
- MICE
- CCP-4
- O
- MAIN
- Protein
- Shelx
- Xtal
- Xtalview
- Ancillary Topics (Mostly covered in tutorials)
- Programming techniques and aids to program development e.g. OOP
- Programming for parallel machines e.g. Fortran 90
- Using interpretive languages e.g. perl, tcl
- Understanding and using mmCIF,
- Graphics tools e.g. AVS, VRML
- The network as a crystallographic research tool
- Interface design and examples
- Commercial Packages (Tentative)
- Biosym Technologies
- Digital Equipment Corp.
- Enraf/Nonius
- Molecular Simulations Inc.
- Molecular Structure Corporation
- Rikagu
- Seimens
- Silicon Graphics Inc.
- Tripos