HEC Biomolecular Simulation Consortium (HECBioSim)

The HEC BioSim consortium focusses on molecular simulations, at a variety of time and length scales but based on well-defined physics to complement experiment. The unique insight they can provide gives molecular level understanding of how biological macromolecules function. Simulations are crucial in analysing protein folding, mechanisms of biological catalysis, and how membrane proteins interact with lipid bilayers. A particular challenge is the integration of simulations across length and timescales: different types of simulation method are required for different types of problems.

Website http://www.hecbiosim.ac.uk/
Contact Contact (James Gebbie)
Consortium Head Prof. Adrian Mulholland
ARCHER CSE Consortium Contact Dr Neelofer Banglawala

Software Development

Below are a list of eCSE projects (ongoing and completed) involving consortium members, or codes which are used by the consortium:

  • eCSE05-10 PI: Dr Oliver O Henrich Adding Multiscale Models of DNA to LAMMPS (12 months)
  • eCSE08-14 PI: Dr Thomas W. Keal Task-Farming Parallelisation of Python-ChemShell for Nanomaterials (14 months)
  • eCSE08-20 PI: Mr Iain A Bethune Scalable and portable molecular integration with the MIST library (9 months)