Jobs in Structural Biology and Related Fields

PhD position in Computational and Theoretical Chemistry at Freie Universität Berlin

Freie Universität Berlin, Germany

Application deadline: 01 Aug 2026

Who We Are
The Keller research group develops theoretical and data-driven methods for describing complex molecular dynamics across a wide range of time and length scales. Research interests include rare events and molecular kinetics in systems with multiple metastable states and complex timescale hierarchies.

Planned Tasks

• Molecular dynamics simulations using enhanced-sampling and dynamic-reweighting methods
• Development and validation of ML force fields based on DFT reference data
• Use of high-performance computing resources
• Collaboration with experimental research partners
• Continuous documentation of research results in the form of reports and presentations, and preparation of scientific publications for peer-reviewed journals

What You Can Expect in Your New Role
Recent advances in machine-learning force fields (ML force fields) now provide access to simulations of chemical reactions in complex molecular environments with near-quantum accuracy and atomistic resolution. However, many chemically relevant processes involve rare events and activated transitions that occur on timescales inaccessible to conventional molecular dynamics simulations. Overcoming this limitation requires combining ML-based potentials with advanced enhanced-sampling and dynamic-reweighting techniques.
This project aims to develop and apply new simulation methods for studying rare events in molecular systems. The work will focus on activation processes, free-energy barriers, and molecular kinetics that govern biomolecular dynamics and chemical reactivity. Research topics include the conformational dynamics of peptides and proteins using classical force fields, as well as the simulation of organic reactions using modern ML force fields. The project combines computational chemistry, multiscale modeling, and scientific machine learning to enable efficient simulations of complex molecular processes across realistic time and length scales.

Key Requirements
Completed Master’s degree (or equivalent university degree) in chemistry, physics, or a related natural science discipline

Desirable

• Above-average academic performance (please provide supporting documents, e.g., transcript of records)
• Specialization in theoretical or computational chemistry
• Programming skills, preferably in Python
• Experience with machine-learning techniques, particularly ML force fields
• Experience in modeling and simulation of molecular systems
• Excellent written and spoken German and English skills

If you are interested in what we have to offer, then you can send your application materials including:

- Letter of motivation including information on previous research projects
- Curriculum vitae
- Academic transcripts
- Proof / self-assessment of language skills
- Master’s thesis and
- Contact details of a previous supervisor

Simply submit your application exclusively via our career portal by clicking the “Apply now” button. Unfortunately, we cannot consider applications by post or by e-mail.

You can also get in touch with Prof. Dr. Bettina Keller / e-mail: bettina.keller@fu-berlin.de

For more information and to apply, see here.