University of Liverpool / CCP4
Info
Research Associate at the Institute of Integrative Biology, University of Liverpool, and CCP4 funded developer. PhD focused on developing SIMBAD (Sequence-Independent Molecular replacement Based on Available Databases), a three-stage pipeline that performs a lattice-parameter search against the PDB, screens for crystallized contaminants, and does a brute-force MR search. Current work focuses on integrating AlphaFold-predicted structures into the CCP4 software suite.
Handoff context
Simpkin is an example of the CCP4 next-generation: he joined the project as a PhD student under Dan Rigden and became a funded developer, carrying SIMBAD from thesis into the CCP4 ecosystem. Now leading CCP4 AlphaFold integration work.
Key Relationships
- Dan Rigden — University of Liverpool PhD supervisor
- CCP4 funded developer
- SIMBAD — primary developer
- Ronan Keegan — MrBUMP collaboration at Liverpool / STFC Rutherford Appleton
- AlphaFold2 integration into CCP4 - current work
Sources
- CCP4 People page: https://www.ccp4.ac.uk/about/people/
- SIMBAD paper (Simpkin et al., 2018): https://journals.iucr.org/d/issues/2018/07/00/rr5159/