Molecular dynamics of essential building blocks of biomolecules: experiments in molecular beams and theory.

Abstract:
Study of photodissociation and ionization dynamics of small molecules which are essential building blocks of biomolecules is proposed in molecular beams as isolated species and also in clusters of different complexity. Various tools available in the laboratory of Molecular and Cluster Dynamics will be exploited: the UV photodissociation and photofragment imaging of isolated molecules and molecules in small clusters and larger nanoparticles using pickup and/or coexpansion techniques; TOFMS spectrometry after electron ionization and photoionization; IR excitation of the molecules and clusters. The systems proposed for the study will include small aromatic molecules and the amino acid units in solvents of different bonding motifs. Theoretical studies include “on-the-fly surface hopping” dynamics simulations with nonadiabatic coupling. To study the effects of cluster the hybrid QM/MM method will be used. The obtained results will provide information about the potential hypersurfaces and dynamics to further investigate the photostability caused by solvation.