Theoretical and Computational Biophysical Chemistry
The Theoretical and Computational Biophysical Chemistry (TCBC) group develops and applies computational methods to study large and complex molecular systems. The focus is on multiscale modeling approaches for ground- and excited-state molecular dynamics, as well as embedding methods for calculating spectroscopic properties. A key goal is to simulate spectroscopic processes in biomolecular systems, such as proteins, cell membranes, and nucleic acids, in order to interpret complex experimental spectra and uncover the molecular mechanisms that underlie them.
Research
In our group, activities center on simulating spectroscopic processes in biomolecular systems to provide detailed insight into the mechanisms underlying experimental measurements. By combining multiscale modeling with electronic-structure calculations, we are able to link observed spectroscopic signals to molecular structure, dynamics, and interactions.
Our work addresses challenges in interpreting experimental spectroscopy in complex biological systems, including the effects of environment, conformational changes, and interactions at multiple scales. These computational simulations serve as a bridge between measured spectra and the underlying molecular mechanisms, helping to uncover the functional dynamics of proteins, nucleic acids, and membranes.
Contact
Jógvan Magnus Haugaard Olsen Associate Professor Phone: +45 45252002 jmho@kemi.dtu.dk