PhD student - Computer Science; m​/f​/d

Shaping change: this is what drives us at Forschungszentrum Jülich. As a member of the Helmholtz Association with some 7,600 employees, we conduct interdisciplinary research into a digitalized society, a climate‑friendly energy system, and a sustainable economy. We focus on the natural, life, and engineering sciences in the fields of information, energy, and bioeconomy. We combine this with expertise in high‑performance computing and artificial intelligence using unique scientific infrastructures.

Are you excited about working at the interface of natural and computer sciences?

At the Institute of Bio- and Geosciences (IBG) at Forschungszentrum Jülich, we explore how biological systems function and how they can be harnessed for a sustainable bioeconomy. Our research spans plant and agrosphere sciences, microbiology, biotechnology, and data science, always with the goal of contributing to solutions for global challenges such as climate change, resource scarcity, and the transition to circular economies.

As part of this mission, we are offering PhD positions in the Simulation and Data Lab Digital Bioeconomy (SDL‑DBE). The SDL‑DBE develops and applies multiscale models, AI‑enhanced simulations, and computational workflows across IBG‑relevant domains including plant biology, microbial systems, and circular bioprocesses.

Join us and contribute your ideas to shape sustainable innovations and the digital transformation of the bioeconomy.

We are offering an interesting

Soil organic matter (SOM) and extracellular polymeric substances (EPS) play a central role in soil structure, water retention, nutrient cycling, and plant-microbe interactions. Their molecular behavior has profound effects on soil hydraulic properties and biome stability. However, despite advances in continuum modeling of soil and plant-water systems, the molecular-scale mechanisms underlying these processes remain poorly represented. This PhD project aims to fill that gap by using molecular simulations to quantify the interactions of SOM and EPS with water and minerals, and to connect these insights with larger-scale soil and plant models.

• Perform molecular dynamics simulations to investigate interactions between soil organic matter (SOM), extracellular polymeric substances (EPS), water, and mineral surfaces
• Parameterize, set up, and validate molecular-scale models of complex soil-relevant systems
• Quantify structural, dynamical, and energetic properties governing water retention and soil hydraulic behavior
• Analyze molecular simulation trajectories to derive mechanisms relevant to nutrient cycling and plant-microbe interactions
• Translate molecular-scale findings into parameters and concepts usable in continuum-scale soil and plant-water models
• Contribute to the development and documentation of reusable, open, and reproducible molecular simulation workflows
• Collaborate with researchers working on soil physics, plant modeling, and multiscale simulation frameworks
• Present research results at scientific meetings and publish findings in peer-reviewed journals

• Master’s degree (or equivalent) in computer science, applied mathematics, physics, engineering, biology, plant and agrosphere sciences, or another relevant natural science;
• Strong background in Structural Bioinformatics and Molecular Dynamics (MD) simulations
• Experience in setting up and running MD simulations. Previous usage of the AMBER suite is an asset
• Knowledge on force fields structures and analyzing molecular trajectories to extract structural and energetic insights
• Familiarity with assembling complex molecular systems and integrating heterogeneous data sources
• Solid knowledge of Linux environments, including experience with HPC systems
• Practical experience working with conda environments and Python scripting
• Motivation to contribute to the development of an open-source molecular modeling platform for soil components
• Hands‑on experience in using differential calculus
• Strong interest in using process-based mathematical modeling carbon cycling in…