Overview
Research Associate Software Engineer (MDAnalysis) – Strand, London, WC2R 2LS
About us
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.
About the role
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 for 12 months with a start date no later than 28/02/27.
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