Postdoc: Polymer chemistry, molecular dynamics (MD) simulations, and machine learning

Applications are invited for a 2.5‑year fixed-term position in the group of Dr Francisco Martin‑Martinez in the
Department of Chemistry, King’s College London, in co-supervision with Dr. Micaela Matta. We are seeking a
postdoctoral research associate to contribute to an innovative EU Pathfinder project at the intersection of
polymer chemistry, molecular dynamics simulations, and machine learning. The primary goal is to develop
an in-silico framework to accelerate the discovery of novel Polyhydroxyalkanoate (PHA) polymers for more
sustainable food packaging and to understand their end-of-life degradation mechanisms. The project will be
conducted in close collaboration with experimental partners in the project consortium led by AINIA research
centre in Spain.

The postholder will have access to state‑of‑the‑art high‑performance computing (HPC) resources, will be
embedded within the Net Zero Centre and the King’s institute for AI, and will work alongside experts in
computational and experimental chemistry.

Applicants should have a PhD in Chemistry or a related field, with a strong background in atomistic
molecular dynamics simulations of soft mater, especially polymers and/or proteins, and demonstrable
experience or strong interest in machine‑learning approaches for accelerating molecular modelling and the
prediction of chemical properties.

For informal enquiries, please contact Dr Martin‑Martinez at francisco.martin-martinez@kcl.ac.uk. This post
is advertised with an intended start date as soon as possible.

Developing Python-based programs to curate datasets, generate and manage molecular structures,
perform atomistic simulations, train machine learning models, analyse and visualise data.

• Performing advanced atomistic simulations (e.g., Density Functional Theory and Molecular
  Dynamics) using the Atomistic Simulation Environment (ASE), and/or OpenMM.
• Analyse, interpret, and visualise complex datasets.
• Collaborate effectively with experimental partners.
• Taking initiative in the planning of research.
• Assisting in the practical supervision of PhD/MSci students.
• Disseminating research results at group meetings, and national/international conferences.
• Preparing draft publications for submission to peer-reviewed journals.
• Undertaking any necessary training and/or development

Any other duties commensurate with the grade of the post as directed by supervisor.

• Observing and comply with all College policies and regulations.
  The above list of responsibilities may not be exhaustive, and the post holder will be required to undertake
  such tasks and responsibilities as may reasonably be expected within the scope and grading of the post.

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