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

本研究方案的目标是从理论上研究血红蛋白中的耗散现象。我们想要用一个基于相互作用的原子量子经典混合模型来模拟双原子配体选定振动态的能量弛豫和量子相干衰减。因此，除了蛋白质动力学对配基系统的影响外，我们还将分析振动配基激发对周围蛋白质原子分辨率的影响。此外，我们希望包括量子控制方案和二维红外光谱，以便能够考虑最近和未来的实验。深入了解耗散过程及其影响因素可以更好地洞察生物和人工系统中的能量传输现象，从而打开主动控制的可能性。

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.