ABOUT US

This role is part of a new project in the long-running partnership between Diamond Light Source and Collaborative Computational Project Number 4 (CCP4). Diamond is the UK’s national synchrotron light source, and one of the world’s foremost scientific facilities; it provides scientists with access to X-rays 10 billion times brighter than the sun, which they use to probe the structure and composition of matter across a wide range of disciplines, from vaccines to nanotech. CCP4 is the premier software resource for macromolecular crystallography, a community-driven initiative that has been developing and distributing ground-breaking software for over four decades.
Diamond’s world-leading XChem facility for crystallographic fragment screening provides routine access to this powerful experiment in early drug discovery, that is otherwise prohibitively challenging. The facility is in high demand by both academic and industrial users world-wide, hosting 30-40 experiments annually, and moreover is at the forefront of developing methodologies of both fragment screening and progressing hits to biological potency (see attached links list). XChem operates on Diamond’s I04-1 beamline and will be rebuilt at 10x capacity as the flagship K04 beamline of the Diamond-II upgrade in this decade. It has been the flywheel of major drug discovery consortia including the COVID Moonshot, and the ASAP and READDI AViDD Centers; it has been part of multiple European consortia (iNEXT, iNEXT-Discovery, Fragment-Screen); and it now anchors the recently announced OpenBind initiative.
One of XChem’s key technologies is the PanDDA2 software, a breakthrough in automated crystallographic analysis: it extends XChem’s original PanDDA algorithm for exploiting the large datasets, by applying machine learning to extract hidden signal even more sensitively and reliably than conventional methods. It has proved exceptionally effective in antiviral drug discovery programmes and was hardened in the XChem user programme; it has now been accepted for inclusion in the CCP4 programme suite, achieving a long-term sustainable solution for the global structural biology community.
This new project between Diamond/XChem and CCP4 takes it further and will ensure the full power of PanDDA2 is readily accessible through CCP4-cloud, with next-generation user interfaces and workflows that ensure multiplex models are reliably produced from massive many-crystal datasets.

We now have an opportunity for a Software Scientist or Senior Software Scientist to lead the integration of PanDDA2 into CCP4’s cloud infrastructure and spearhead the development of next-generation user interfaces for analysing structural datasets at unprecedented scale. This is an exceptional opportunity to bridge cutting-edge computational methods with community-accessible software deployment in structural biology.
This position will be embedded within the Diamond XChem/I04-1 and CCP4 teams, working as part of a dynamic international collaboration that spans academic institutions, pharmaceutical companies, and technology partners worldwide.

Key responsibilities include:

• Leading the deployment and optimization of PanDDA2 algorithms within CCP4’s cloud architecture
• Designing and developing intuitive UI prototypes for navigating and analysing massive multiplex crystallographic datasets (>10k structures)
• Integrating CCP4 technologies into XChem’s automated data-processing pipelines to enhance throughput and accessibility
• Collaborating with scientists and programmers from XChem, OpenBind, and CCP4 to establish best practices for processing large-scale datasets with rapid turnaround times (days rather than weeks)
• Engaging with the broader structural biology community to gather user requirements and feedback for software tools
• Managing software development workflows, including version control, testing, and documentation for community software releases
• Contributing to grant proposals and collaborative funding applications to sustain and expand the project’s impact

This role offers the unique opportunity to make computational methods accessible to researchers worldwide while contributing to breakthrough discoveries in drug development and structural biology.
Applicants will be considered at either Software Scientist or Senior Software Scientist level, depending on the strength of your knowledge, skills, experience, and qualifications.