About Us
This position is part of an exciting new collaboration between Diamond Light Source and Collaborative Computational Project Number 4 (CCP4), continuing their long-standing partnership. Diamond, the UK’s national synchrotron facility, is one of the most advanced scientific centers in the world. It delivers X-rays 10 billion times brighter than the sun, enabling scientists to explore the atomic structure and composition of materials across disciplines such as vaccine research, nanotechnology, and drug discovery. CCP4 is the leading software suite for macromolecular crystallography, developed through a community-driven initiative that has produced cutting-edge solutions for over 40 years.
Diamond is home to the globally renowned XChem facility, dedicated to fragment-based drug discovery through crystallographic fragment screening. This facility offers unprecedented access to complex, resource-intensive experiments vital for early-stage drug discovery. Handling 30-40 experiments annually, XChem supports both academic and industrial users worldwide. Beyond its high demand, XChem is driving innovation in methodologies for fragment screening and transitioning leads into biologically potent drugs. The facility, operating on the I04-1 beamline, is set to expand up to 10 times its current capacity as part of the Diamond-II upgrade.
XChem plays a pivotal role in groundbreaking drug discovery initiatives, such as the COVID Moonshot project and ASAP/READDI AViDD Centers. It also participates in multiple European consortia (e.g., iNEXT, iNEXT-Discovery, Fragment-Screen) and spearheads the newly announced OpenBind initiative.
Key to XChem’s operations is PanDDA2, an advanced software tool for automated crystallographic analysis. PanDDA2 uses machine learning to extract subtle signals from large datasets, outperforming conventional methods in sensitivity and reliability. Refined through the XChem user program, this technology has been especially impactful in antiviral drug discovery efforts. Recently integrated into CCP4’s software suite, PanDDA2 is now sustainably available to the global structural biology community.
The new collaborative project between Diamond/XChem and CCP4 aims to enhance PanDDA2’s usability and scalability. It will ensure its full integration with CCP4-cloud by developing next-generation user interfaces and workflows, enabling efficient analysis of massive crystallographic datasets and multiplex models.
About the Role
We have an exciting opportunity for a Software Scientist or Senior Software Scientist to lead the integration of PanDDA2 into the CCP4-cloud infrastructure and drive the development of user-friendly interfaces for analyzing structural datasets at an extraordinary scale. This role offers a unique chance to combine cutting-edge computational methods with accessible software solutions that benefit the global structural biology community.
You will be embedded in the Diamond XChem/I04-1 and CCP4 teams, collaborating within a dynamic, international network of academic institutions, pharmaceutical companies, and technology partners.
Key Responsibilities:
- Lead the deployment and fine-tuning of PanDDA2 algorithms within CCP4’s cloud-based environment.
- Design and develop intuitive user interfaces (UI) for exploring and analyzing large multiplex crystallographic datasets involving over 10,000 structures.
- Integrate CCP4 tools into XChem’s automated data-processing pipelines to boost accessibility and throughput.
- Collaborate with researchers from XChem, CCP4, and OpenBind to establish best practices for processing large datasets efficiently.
- Engage with the structural biology community to gather feedback and refine software tools based on user needs.
- Oversee software development processes, including version control, testing, and documentation, to ensure reliable community releases.
- Contribute to funding applications and grant proposals to support and expand the project’s scope.
This role provides an opportunity to make state-of-the-art computational tools accessible to researchers worldwide and contribute to groundbreaking advances in drug development and structural biology.
Candidates will be considered for either the Software Scientist or Senior Software Scientist level, depending on their expertise, experience, and qualifications.
About You
Applicants should possess a relevant degree in computer science, bioinformatics, structural biology, chemistry, physics, or a related discipline. Strong computational and software development skills are essential.
Essential Requirements:
- Proven experience in backend software development and data management.
- Knowledge of, or strong interest in, fragment-based drug discovery, structure-based drug design, or crystallographic techniques.
- Excellent communication skills and enthusiasm for working in multidisciplinary teams.
Desirable Qualifications:
- Programming experience with Python, JavaScript/TypeScript, and modern web frameworks.
- Familiarity with structural biology software packages or crystallographic data formats.
- Expertise in designing and implementing user interfaces and enhancing user experience (UX).
- Demonstrated ability to develop data-processing pipelines for scientific applications.
- Understanding of machine learning in structural biology or drug discovery.
- Experience with high-performance computing, parallel processing, or cloud platforms (e.g., Docker, Kubernetes).
- Contributions to open-source software projects.
Senior Software Scientist Level:
For consideration at the Senior level, you will need demonstrated leadership in one or more of the following:
- Development and publication of computational methods in structural biology, crystallography, or computational chemistry.
- Successful management or mentorship of software development teams.
- Leadership in collaborations, consortia, or securing research/project funding.
- Translating research prototypes into scalable, production-level software systems.
Benefits:
Diamond offers an excellent benefits package designed to support work-life balance. This includes:
- 26 days of annual leave (plus public holidays, Christmas closure, and two additional volunteering days).
- Flexible working hours.
- A defined benefit pension scheme.
- Access to on-site facilities, including a nursery, cafes, restaurants, and sports/leisure opportunities.
- A relocation allowance, where applicable.
To Apply:
Applications should be submitted online via the university’s website, using the “Apply” button. Please specify whether you seek consideration at the Software Scientist or Senior Software Scientist level.
Diamond is a visa sponsorship license holder. We are likely to sponsor non-UK nationals for Senior Software Scientist positions. However, Software Scientist-level roles will only meet visa sponsorship requirements for “new entrant” candidates. For more details, please visit the Skilled Worker visa: Overview on GOV.UK.
Closing Date: Applications close 7th September 2025, but we encourage early submissions as we may interview suitable candidates before the deadline