Rutherford Appleton Laboratory


Computational Biology Group


The Computational Biology Group, part of the Applications Division, develops and applies computational methods for understanding the molecular basis of life. We develop software for processing various kinds of experimental data, and for organising storage of data. We also have expertise in modelling and simulating biological systems.

Our work contributes to the fundamental understanding of how genes and proteins operate, and has applications in drug development, crop science and environmental monitoring. We are particularly interested in computationally challenging problems, and apply high performance computing and data intensive computing methods.


The group consists of a number of project teams, based at both the Daresbury and Rutherford Appleton Laboratory sites. Current projects include:

Sequencing and bioinformatics

High throughput sequencing technologies are making a big impact in many areas of life sciences. The group is focusing initially on transcriptomics, in which the mRNA corresponding to transcribed genes is sequenced. Working with collaborators from IBM and Rothamsted Research, as part of a Hartree Centre project, the Computational Biology Group has worked on improving the computational efficiency of the popular Trinity pipeline.

Macromolecular crystallography

We host the core group for CCP4, which develops and maintains a software suite for solving protein structures via X-ray crystallography. CCP4 is the longest running collaborative computational project, and supports a lively worldwide community of crystallographers.

Electron cryo-microscopy

We are setting up the CCP-EM project, providing computational support for biological electron cryo-microscopy. This rapidly growing technique provides detailed structural information on protein complexes, viruses and molecular machines.

Protein data management

PiMS is a laboratory information management system for protein scientists. The PiMS software enables researchers to enter data, track samples and report results during the production of recombinant proteins for structural and functional applications.

Biomolecular simulation

We provide general support for the biomolecular simulation community through two EPSRC-funded projects: CCP-BioSim is the collaborative computational project for biomolecular simulation, and HEC-BioSim is the high-end computing consortium for biomolecular simulation. We also have an ongoing research programme into the epidermal growth factor receptor, in collaboration with the microscopy group of Marisa Martin-Fernandez in CLF.

Computational structural biology

Instruct is the European infrastructure project for structural biology. We host the computational centre of Instruct, providing expertise in computational structural biology. We also represent Instruct in the BioMedBridges project, which is looking at building data bridges between different biomedical science domains.

Last updated: 31 March 2022

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