PhD Position in Computational Chemistry & Molecular Dynamics at Freie Universität Berlin, Germany

The Department of Biology, Chemistry, Pharmacy at Freie Universität Berlin is currently seeking a motivated Research Assistant (Praedoc) to join the Keller research group. This position offers an excellent opportunity for a researcher interested in theoretical and computational chemistry, with a focus on molecular dynamics and machine learning.

PhD Position in Computational Chemistry & Molecular Dynamics at Freie Universität Berlin, Germany.

Role Overview

• Designation: Research Assistant (praedoc) (f/m/d)
• Location: Dahlem, Berlin, Germany
• Contract Duration: Limited to 4 years
• Working Hours: 65%

Key Details

Research Area

The Keller research group focuses on developing theoretical and data-driven methods to describe complex molecular dynamics. The project aims to overcome timescale limitations in simulations by combining machine-learning (ML) force fields with advanced enhanced-sampling and dynamic-reweighting techniques. Research topics include:

• Activation processes and free-energy barriers.
• Conformational dynamics of peptides and proteins.
• Simulation of organic reactions using modern ML force fields.

Job Description

As a Research Assistant, your primary responsibilities will include:

• Performing molecular dynamics simulations using enhanced-sampling and dynamic-reweighting methods.
• Developing and validating ML force fields based on DFT reference data.
• Utilizing high-performance computing resources.
• Collaborating with experimental research partners.
• Documenting research results and preparing scientific publications for peer-reviewed journals.

Eligibility and Qualifications

Required:

• Completed Master’s degree (or equivalent) in Chemistry, Physics, or a related natural science discipline.

Desirable Skills:

• Above-average academic performance.
• Specialization in theoretical or computational chemistry.
• Programming skills (preferably in Python).
• Experience with machine-learning techniques (specifically ML force fields) and molecular modeling/simulation.
• Excellent proficiency in written and spoken German and English.

How to Apply

Applications must be submitted exclusively via the official career portal. Please ensure your application includes:

• A letter of motivation (including details on previous research projects).
• Curriculum vitae.
• Academic transcripts.
• Proof/self-assessment of language skills.
• Master’s thesis.
• Contact details of a previous supervisor.

For any inquiries, you may contact Prof. Dr. Bettina Keller at bettina.keller@fu-berlin.de.

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