Ab Initio Biomolecular Simulations

Group leader: Dr. Carsten Baldauf

Group Members

Mission and Research Topics

The work of the Ab Initio Biomolecular Simulations Research Group is focused on the structure and dynamics of molecules of biological relevance. We employ density-functional theory as the primary, but not the only, production method. We believe that molecular systems cannot be understood by just looking at the one single lowest energy conformer, but that knowing about the dynamic behavior of conformational ensembles brings us closer to such understanding. Ideally we link our research to experimental studies by our collaborators, mainly to the gas-phase spectroscopy and spectrometry of our colleagues at the Molecular Physics department.


This and other research is linked directly to methodological advances of the Fritz-Haber-Institute ab initio molecular simulations (FHI-aims) computer program package. Furthermore, we employ and implement advanced molecular dynamics (MD) techniques like parallel tempering and steered MD. In addition we develop methodologies and protocols to search the conformational space of (bio)molecules.


External funding

Open positions

Our research bridges methodological development and applications, predominantly in the biomolecular world. We are grounded in quantum-mechanical first principles, but with a clear focus on pushing our approaches towards time scales, length scales, and scientific targets where their accuracy makes a real difference compared to "coarser" descriptions. We are constantly looking for PhD students and postdocs to reach these goals.


Page last modified on September 17, 2015, at 02:27 PM CET