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

使用二维红外光谱和基于原子模拟的量子控制对蛋白质耗散过程进行理论研究

• 批准号: 259156518
• 负责人: Dr. Alexander Schubert
• 金额: --
• 依托单位: Laboratoire Collisions Agrégats Réactivité - UMR5589
• 依托单位国家: 德国
• 项目类别: Research Fellowships
• 财政年份: 2014
• 资助国家: 德国
• 起止时间: 2013-12-31 至 2014-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/259156518?language=en
• 关键词: Theoretical; investigation; dissipative; processes; proteins

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.

本研究计划的目标是对血红素蛋白耗散现象进行理论研究。我们希望使用基于“相互”系统浴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状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体系统的影响外，我们还将以原子分辨率分析振动配体激发对其蛋白质周围的影响。此外，我们希望将量子控制方案和二维红外光谱纳入其中为了能够考虑最近和未来的实验。对耗散过程及其影响因素的更深入了解可以为生物和人工系统中的能量传输现象提供更好的见解，从而开启主动控制的可能性。

项目成果

Vibrational-coherence measurement of nonequilibrium quantum systems by four-wave mixing

四波混频非平衡量子系统的振动相干测量

• DOI: 10.1103/physreva.92.053402
• 发表时间: 2015
• 期刊: Physical Review A
• 影响因子: 2.9
• 作者: Alexander Schubert;Cyril Falvo;Christoph Meier
• 通讯作者: Christoph Meier