I would like to draw your attention to the upcoming CECAM collaboration scientific software development meeting which will take place at the Cosener’s House, Abingdon, Oxfordshire, United Kingdom, May 21, 2012 - May 23, 2012. You will find below the programme.
For additional information and registration please visit:
https://eventbooking.stfc.ac.uk/news-events/integratedsoftware-for-integrative-structural-biology
Best regards
Alexandre Bonvin
Structural biologists use a variety of software tools to help their work, from data collection, through the creation of structural models, to finding biological significance in the results. Some of these tools work together well, with seamless data transfer and a consistent user interface. Others do not, often because they have been developed separately, by groups that are part of different subdisciplines of structural biology, e.g. X-ray crystallography and nuclear magnetic resonance spectroscopy.
Now structural biologists are targeting mesoscale structures including the macromolecular machinery of the cell. Increasingly often, they combine different techniques in a single large research project, aiming to create multiscale models. This raises the challenge to software developers of working together to create an integrated and extensible toolset that supports a range of experimental techniques, as well as modelling and simulation methods.
Such a toolset will also allow synergy between researchers beyond planned collaborations, by ensuring for example that a model that has been deposited in a public database can easily be reused within an investigation that is based on complementary techniques.
This workshop will discuss progress towards these goals and challenges along the way. The workshop is timely as there is now a strong drive for structural biologists to look beyond their own subdiscipline. The European ESFRI projects, such as INSTRUCT (http://www.structuralbiology.eu/) and ELIXIR (http://www.elixir-europe.org/), are encouraging multi-disciplinary approaches, and there is also a desire to fit individual experimental results into a systems view of the cell or organism. These scientific drivers must be supported by a suitable software environment. While this is widely recognised, there is as yet no coherent effort in this direction.
The problems of working on a multi-disciplinary structural biology project, using a diverse set of software tools, is well known, but it is not clear how to address this problem. The workshop will seek to identify the specific areas where progress can be made, and discuss possible solutions. Questions for consideration include:
* multi-disciplinary software versus data conversion software to transfer between stand-alone packages
* the need for standardisation of data formats or ontologies
* validation and comparison of results between different techniques
* ensuring easy availability and user-friendliness of software
Programme:
Monday 21st May
Chair: Dave Stuart
13:00 Alexandre Bonvin Incorporating low resolution data into the modelling of macromolecular assemblies using HADDOCK
14:00 Johannes Soeding Using the HH-suite software for sequence searching and homology modelling
15:00 Coffee
15:15 Michael Habeck Integration of structural data using Bayesian inference
16:15 Marco Biasini Getting more Biology into Homology Models
Tuesday 22nd May
Chair: Keith Wilson
09:00 Mark Sansom Multiscale Simulations for Membrane Proteins
10:00 Geerten Vuister Large-scale analysis, validation and computation of NMR-derived biomolecular structures: lessons for integrative approaches
11:00 Coffee
11:15 Steve Brewer, EGI Integrated e-infrastructure for integrated software for integrated structural biology: defining the roadmap for collaboration
12:15 Lunch
Chair: Martyn Winn
13:00 Victor Lamzin TBC
14:00 Arwen Pearson TBC
15:00 Coffee
15:15 Jose Maria Carazo TBC
16:15 Antonio Rosato Integrated Use of Paramagnetic NMR and X-ray for Structural Biology
Wednesday 23rd May
Chair: J-M Carazo
0900 Torsten Herrmann The UNIO suite for automated liquid and solid-state NMR structure determination
1000 Gerard Kleywegt the wwPDB/PDBe plans for deposition, annotation and validation of X-ray/NMR/EM structures
1100 coffee
11:15 Ernest Laue Epigenetic inheritance: Structural studies of Chromatin assembly/disassembly
12:15 Lunch
Visit for more information the CECAM workshop site.
The WeNMR Virtual Research Community has been the first to be officially recognized by the EGI.
WeNMR is an e-Infrastructure project funded under the 7th framework of the EU. Contract no. 261572
