Research Associate Software Engineer (MDAnalysis)

King's College London; City of Westminster; On-site; GBP 40,000 - 50,000; Part time

Job summary

King's College London seeks a part-time Research Software Engineer to maintain and extend the MDAnalysis library, focusing on release management, reducing technical debt, and ensuring interoperability with major molecular simulation engines.

The role delivers improvements to the core library, User Guide, and ecosystem, while auditing CI/CD pipelines, updating tests, and supporting the MDAnalysis community across a globally distributed team.

Qualifications

• PhD or equivalent experience in research software engineering.
• Strong Python proficiency with NumPy/SciPy.
• Experience in software engineering practices: VCS, CI/CD, tests.
• Experience contributing to OSS: code reviews, release management.
• Ability to write clear technical docs.
• Strong communication in distributed international team.

Responsibilities

• Maintain the core MDAnalysis library and User Guide.
• Develop support for new trajectory file formats (BCIF/MMCIF, Desmond).
• Modernise the test suite and audit CI/CD pipelines.
• Support the MDAKits package ecosystem and documentation.
• Review community pull requests to improve review cycles and contributor retention.
• Improve the MDAnalysis UserGuide and tutorial infrastructure.

Skills

Python programming

NumPy/SciPy

CI/CD & testing

Git & GitHub

Open-source development

Documentation

Distributed teamwork

Education

PhD in computational chemistry/physics or related field

Tools

Git

CI/CD

Automated testing

Open-source projects

Job description

We are seeking a Research Software Engineer (RSE) to provide dedicated maintenance and development capacity for the MDAnalysis library (www.mdanalysis.org). This post is funded part-time, 80% FTE by a Software Sustainability Institute Research Software Maintenance Fund (RSMF) grant. The role offers a unique opportunity to have a direct impact on open-source software used by thousands of researchers worldwide across drug discovery, materials science and biophysics. The RSE will work across the MDAnalysis codebase on release management, reducing technical debt and maintain interoperability with all major molecular simulation engines. Key deliverables include: maintaining the core library, User Guide and associated ecosystem, implementing support for new trajectory file formats (BCIF/MMCIF, Desmond), modernising the test suite, auditing and documenting CI/CD pipelines and supporting the MDAKits package ecosystem. The RSE will also improve the MDAnalysis UserGuide and tutorial infrastructure and review community pull requests to reduce review cycle times and improve contributor retention. The post holder will work closely with the PI (Dr Micaela Matta), the MDAnalysis Community Manager, and will be supported by a globally distributed team of Core Developers. Day-to-day communication across the team takes place via GitHub, Discord, and regular hybrid meetings. This is a part-time post (28 hours per week, 0.8 FTE), and you will be offered a fixed term contract until 30th September 2027.

The Equality Act of 2010 protects the rights of our students and staff and provides a framework to fulfil our duties to eliminate unlawful discrimination, harassment and victimisation and in addition, to advance equality of opportunity and foster good relations between those who share a protected characteristic and those who do not. At times, this will include balancing rights and beliefs that can feel in tension.

We are committed to free speech and to academic freedom, believing that our foundational purpose as a university, is to create spaces where a wide range of ideas, including ideas that are controversial, can be discussed and debated, and where members of our community can express lawful views without fear of intimidation, harassment or discrimination. When engaging in the robust exchange of ideas, we ask that our community is mindful of our Dignity at King's guidance.

Artificial intelligence (AI) is evolving rapidly, and we recognise its growing role in professional work. Applicants may use AI tools to support preparation of their application, for example to research the role or structure written responses. However, applications must reflect the applicant's own work and experience. AI tools should not be used during interviews or assessment activities unless this has been agreed in advance as a reasonable adjustment. Further guidance on the use of AI in recruitment can be found.

We reserve the right to close adverts early due to the volume of applications we receive. While the closing date may change, all adverts will close at 23:59 to allow sufficient time for applications to be submitted on that day.

To be successful in this role, we are looking for candidates to have the following skills and experience:

1. PhD qualified in a relevant subject area (e.g. computational chemistry, computational physics, computational materials science, bioinformatics, computer science, or a related discipline), or equivalent professional experience in research software engineering
2. Strong proficiency in Python, including experience with NumPy, SciPy, and the scientific Python ecosystem
3. Demonstrable experience with software engineering best practices: version control (Git/GitHub), continuous integration/continuous deployment (CI/CD), and automated testing
4. Demonstrable experience with managing or contributing to open-source software projects, including code review, issue triage, and release management
5. Ability to write clear technical documentation for both users and developers
6. Strong communication skills and ability to work effectively within a distributed, international team

Desirable criteria

1. Demonstrable experience with molecular dynamics simulations or computational chemistry/physics software; knowledge of molecular file formats (PDB, mmCIF, GRO, XTC, DCD, etc.) and simulation engines (GROMACS, AMBER, NAMD, LAMMPS, OpenMM)
2. Familiarity with the MDAnalysis library or similar scientific analysis frameworks (e.g. MDTraj, GROMACS tools, VMD)
3. Demonstrable experience with packaging and distribution of Python software (PyPI, conda-forge)
4. Demonstrable experience with maintaining open-source software projects
5. Experience contributing to or mentoring within open-source communities (e.g. Google Summer of Code)

Please note that this is a PhD level role but candidates who have submitted their thesis and are awaiting award of their PhDs will be considered. In these circumstances the appointment will be made at Grade 5, spine point 30 with the title of Research Assistant. Upon confirmation of the award of the PhD, the job title will become Research Associate and the salary will increase to Grade 6.

King's College London is one of the top research universities in the world, and one of the oldest and most prestigious in England. The Department of Chemistry sits within the Faculty of Natural, Mathematical & Engineering Sciences and hosts research across computational chemistry, materials science, chemical biology, and physical chemistry. The MDAnalysis project (www.mdanalysis.org) is a widely-used open-source Python library for the analysis of molecular dynamics simulations, with over 6,500 academic citations, ~100,000 monthly downloads, and a global community of 200+ contributors. MDAnalysis is a fiscally sponsored project of NumFOCUS and has previously been funded by the Chan Zuckerberg Initiative and the US National Science Foundation. At King's, we believe that the diversity of our community and a culture that is welcoming, open, inclusive and collaborative, are great strengths of the university.