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Advertising division: IAS-5 - Computational Biomedicine
Reference number: 2021M-008

Master thesis on the development of novel algorithms for highly scalable molecular dynamics simulations

The project aims at developing efficient and highly scalable software for molecular simulations, in particular for applications to biological systems.

The Master’s project will be performed at the Institute of Neuroscience and Medicine at the Forschungszentrum Jülich, Germany. The Institute offers a highly cross-disciplinary environment due to its strong connection with the RWTH Aachen University, Germany. We have access to state-of-the art computing platforms, and collaborations with many experimental labs that provide the data needed to the constant validation of our software and research applications. Our software is already very efficient and scalable; however, our applications’ complexity is constantly growing. Therefore, there is always the need for improvements and optimizations. Your project will focus on the extension of our multiscale simulation software with new algorithms or physical models focusing on their performance and accuracy.

Your Task:

  • Design and implement new state-of-the art computational algorithms for highly scalable molecular dynamics
  • Test and validate the resulting software solution

Your Profile:

  • Bachelor degree in Physics, Computer Science, Computational Chemistry or related fields.
  • Experience with C++ or Fortran programming language
  • Knowledge of Density Functional Theory or Molecular Mechanics is a plus
  • Basic knowledge of Unix operating system is highly appreciated
  • Good spoken and written English

We offer:

  • Working in a motivated and highly interdisciplinary environment
  • Opportunities of being part of the national and international scientific community
  • Friendly working environment
  • Possibility of publishing your results on peer-reviewed international scientific journals

Due to the ongoing pandemic all the work is currently performed remotely. Safety is of paramount importance for us. All necessary equipment (computers etc.) is provided. We are committed to equality and diversity and welcome applications from everyone! If you are interested, you are more than welcome to contact us by email including a motivation letter, a CV, and the exams transcripts.


Forschungszentrum Jülich GmbH,
Institute of Advanced Simulations & Institute of Neuroscience and Medicine (IAS-5/INM-9)
52425 Jülich