Workshop on Integrated Software for Integrative Structural Biology

Date: 21-May-2012 2:00 CEST to -

Contact: Chris Morris

Speakers include Alexandre Bonvin, Johannes Soeding, Arwen Pearson, Mark Sansom, Geerten Vuister, Steve Brewer, Victor Lamzin, Michael Habeck, Jose Maria Carazo, Torsten Herrman, Marco Biasini, and Ernest Laue.

The workshop is in Cosener’s House, Abingdon, UK.

This is a CECAM Collaborative Scientific Software Development meeting, and is sponsored by CCP4 and WeNMR.

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 ( and ELIXIR (, 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