Theoretical investigation of dissipative processes in proteins using two-dimensional infrared spectroscopy and quantum control based on atomistic simulations

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The goal of the present research proposal is the theoretical investigation of dissipation phenomena in hemoproteins. We want to simulate energy relaxation and quantum coherence decay of selected vibrational states of a diatomic ligand using an atomistic quantum classical hybrid model based on a 'mutual' system-bath interaction. Thus, in addition to the protein dynamics' influence on the ligand system, we will also analyze the effect of the vibrational ligand excitation on its protein surrounding with atomistic resolution.Furthermore, we want to include quantum control schemes and two-dimensional infrared spectroscopy in order to be able to consider recent and future experiments.A deeper understanding of dissipative processes and their influencing factors can provide better insights in energy transport phenomena in biological and artificial systems and opens thereby the possibility of their active control.