About the Role
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:
1. Leading the deployment and optimization of PanDDA2 algorithms within CCP4's cloud architecture
2. Designing and developing intuitive UI prototypes for navigating and analysing massive multiplex crystallographic datasets (>10k structures)
3. Integrating CCP4 technologies into XChem's automated data-processing pipelines to enhance throughput and accessibility
4. 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)
5. Engaging with the broader structural biology community to gather user requirements and feedback for software tools
6. Managing software development workflows, including version control, testing, and documentation for community software releases
7. 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.
About You
You must have an appropriate first degree in a relevant field (computer science, bioinformatics, structural biology, chemistry, physics, or related discipline) and demonstrable scientific and/or programming experience and a strong foundation in both computational science and software development
Essential requirements:
8. Experience in backend software development and data-management
9. Knowledge of or strong interest in computational aspects of fragment-based drug discovery, structure-based drug design, and crystallographic methods
10. Strong communication skills and enthusiasm for collaborative work in multidisciplinary scientific teams
Desirable qualifications:
11. Experience with Python, JavaScript/TypeScript, and modern web frameworks
12. Knowledge of structural biology software packages or crystallographic data formats
13. Experience in defining and implementing user interface specifications and user experience design
14. Demonstrated ability to develop robust data-processing pipelines for scientific applications
15. Understanding of machine learning approaches in structural biology or drug discovery
16. Experience with high-performance computing environments and parallel processing
17. Previous involvement in open-source software development or community projects
18. Familiarity with cloud computing platforms and containerization technologies (Docker, Kubernetes)
At the Senior Software Scientist level, you will additionally have demonstrated leadership experience in at least one of the following areas:
19. Developed, published, and maintained algorithms or computational methods in structural biology, crystallography, or computational chemistry
20. Successfully managed and mentored teams of software developers, either in-house or remote contractors
21. Led the establishment or management of scientific collaborations, consortia, or successfully secured research funding
22. Experience in translating research prototypes into production-ready, scalable software systems
Benefits
Diamond offers an exceptional benefits package to support staff in achieving a positive work/life balance. This includes 26 days annual leave plus Christmas closure, public holidays, 2 annual volunteering days and flexible working hours. We also offer an excellent defined benefit pension scheme. Staff also have access to a range of amenities on site including a nursery, cafes, a restaurant and sports and leisure facilities. A relocation allowance may also be available where applicable.