Nonadiabaticity in Biomolecular Vibrational Dynamics

ended

This ERC Starting Grant 2018 aims at the fundamental understanding of ultrafast biomolecular vibrational dynamics in the mid-IR/THz region and respective impact of nonadiabatic effects in dipolar liquids, within nano-confined environments and in the vicinity of biological interfaces. The understanding of these processes via underlying interactions is of fundamental importance with applications covering microscopic descriptions of elementary proton transfer reactions, mechanisms of energy dissipation upon vibrational excitation and solvation dynamics in biological relevant crowded environments. In particular knowledge on anisotropy of ultrafast vibrational energy relaxation together with information about distinguished intra- or inter-molecular acceptor modes, is scarce. As such the ERC Starting Grant 2018 transfers the paradigm of nonadiabatic relaxation, that has proven tremendous predictive power for descriptions of ultrafast electronic relaxation, to the low energy mid-IR/THz domain of biomolecular vibrational (energy relaxation) dynamics. As such the approach provides a description of microscopic phenomena like structural fluctuations, vibrational lifetimes and dissipation of excess energy. The proposed nonadiabatic approach to vibrational dynamics fully accounts for the strong impact of the fluctuating environment and will facilitate a concise theoretical descriptions of proton solvation structure, dynamics and transport within the confinement imposed by proton transport channel proteins. The investigation of proton mobility within reverse micelles will further facilitate the understating of proton structural diffusion within nanoscopic volumes. Such interfacial processes in the vicinity of biological membranes and proton translocation within transmembrane proteins are highly relevant as microscopic foundation of cell respiration driven by the gradient of proton concentration across membranes.