Multiscale approaches, such as the quantum mechanical/molecular mechanics (QM/MM) one, represent one of the most powerful tools to describe very large and complex molecular systems that involve quantum mechanics, in particular a variety of biological events. These include enzymatic reactions, photochemical processes, proton transfer phenomena and so on. In this context and with the support of the European BioExcel Center of Excellence https://bioexcel.eu, novel QM/MM interfaces are currently under development, which coupled state-of-the-art HPC quantum codes, such as CP2K and CPMD with the GROMACS software as the force field-based molecular dynamics engine.

The Juelich Research Center, one of the members of BioExcel, is looking for outstanding candidates for a 2-year postdoc position focusing on applying these novel interfaces to biologically relevant systems and showcase the potential of such innovative approaches. A PhD degree in physics, chemistry, materials science, or a closely related field is required. Extensive expertise with—and thorough knowledge of—first-principles density-functional methods, modern electronic-structure theory, and either CP2K or CPMD is essential. In addition, experience with QM/MM approaches, force-field based molecular-dynamics simulations, and prior collaborations with experimentalists are highly beneficial. Furthermore, high proficiency in working with high-performance computing machines are expected, as well as the ability to communicate effectively orally and in writing and the ability to work individually or collaboratively as part of a team. The candidate should be strongly motivated towards investigating problems of biophysical relevance, although no previous knowledge in biophysics is necessary.