Computational Spectroscopy of Biomolecular Systems

The objective of this project is to enable computational spectroscopic studies of biomolecular systems, such as assemblies of proteins, cell membranes, and nucleic acids. Interpreting experimental spectra can be extremely challenging due to the immense complexity of biological matter and the use of increasingly advanced spectroscopic techniques. This challenge can be solved through computational simulation which can provide the link between the observables and the underlying molecular mechanisms. However, the current capabilities are either limited to very small systems or they only support a few simple spectroscopies. Through the development of novel computational methodology, we will make it possible to simulate a wide range of spectroscopies of large and complex biomolecular systems, thus bridging the gap between the experimental and computational capabilities within biomolecular spectroscopy. The developed methodology will benefit both basic and applied research within the biological sciences where it can be used to interpret complex spectra and to design novel biological tools.