Accurate Computational Tools for Biomolecular Vibrational Spectroscopy (ActBio)

Vibrational spectroscopy has evolved into many branches and proved to be increasingly efficient in studies of biomolecules and their functions in living organisms. To further increase its potential, in this project we will develop and apply user-friendly tools (ActBio) for simulation of the spectra beyond the harmonic level. We will focus on vibrational optical activity (VOA), because this spectroscopy reveals unique information about chiral molecules. Thanks to the recent instrumental developments in the hosting institute, nonfundamental bands can be captured with a high precision, and the simulation methods for these complex bands will help us to understand many molecular properties. The project tightly combines both experiment and the theory, based world-recognized expertise in this field of the hosting institute and secondment laboratories. I will receive experimental training, further develop the extended perturbational approach to deal with the challenges of complicated biomolecular systems, such as large amplitude motions and solvent effects in polar and flexible molecules. Melanocyte-inhibiting factor is selected as a testing system for the developed computational models and protocols. In summary, ActBio will deliver accurate theoretical basis for spectroscopic biomolecular studies and will provide us with knowledge of molecular behavior needed for applications in chemistry, medicine, and biology.