Members of the group use a variety of software packages to conduct various molecular modeling activities (Gromacs, AMBER, VMD, Autodock, Rosetta).

The group is also involved with the development and maintenance of the software packages ProtoMS and Sire to perform molecular simulations of organic and biomolecular systems.

The group has access to a wide range of computational resources. Testing of new software, routine and small scale calculations are performed on the group cluster and the EastCHEM Research Computing facility.

The group has access to outstanding computing facilities managed by the Edinburgh Compute and Data facilities or the Edinburgh Parallel Computing Centre.

Large scale studies are also performed on Europe's most powerful supercomputers. Access to these resources is usually secured through call for proposals issued by organizations like HECToR, DEISA or PRACE.

Strong connection with experiments is essential for many ongoing projects within the group. Regular interactions with chemical biology, organic & medicinal chemistry, structural biology & molecular biophysics groups within the University of Edinburgh are often arranged through the Centre for Translational and Chemical Biology.