Photoinduced isomerization of the Photoactive Yellow Protein chromophore: a detailed theoretical investigation

光活性黄色蛋白发色团的光诱导异构化:详细的理论研究

基本信息

项目摘要

In this project, theory - including large-scale electronic structure and dynamical calculations - will be applied to provide detailed insight into the initial photoevents in a biological photoreceptor - the Photoactive Yellow Protein (PYP). We focus on the very earliest events in the PYP photocycle, related to the trans-to-cis isomerization of the -C=C- double bond of the PYP co-factor, the deprotonated p-hydroxycinnamoyl chromophore. The mechanism and dynamics of the isomerization process can be characterized as highly complex due to the involvement of several coordinates (two torsions and one bending mode) and the strong impact of the chromophore’s local environment. Our theoretical analysis will rest on quantum chemistry electronic structure and (semi-classical and quantum) dynamical calculations for the chromophore in the native (protein) environment and in a specific (model) environment. For the chromophore in the protein environment, the main emphasis will be placed on (i) establishing inhomogeneities in the dark-state of PYP and (ii) scrutinizing the initial phase of the chromophore’s isomerization. For the model environment, the main focus will be put on elucidating the role of the hydrogen out-of-plane (HOOP) coordinate in the isomerization process. Rationalization of these issues should illuminate such yet obscure aspects as the photoactive (isomerizable) form of PYP, implication/interplay of the isomerization coordinates, the reaction pathway and mechanism of the process. Acquiring control over the chromophore’s isomerization is considered an exciting perspective.
在这个项目中,理论-包括大规模的电子结构和动力学计算-将被应用于提供详细的洞察生物感光器-光敏黄蛋白(PYP)的初始光事件。我们专注于最早期的PYP光循环中的事件,有关的反式到顺式异构化的-C=C-双键的PYP辅因子,去质子化的对羟基肉桂酰基发色团。异构化过程的机制和动力学可以被表征为高度复杂的,由于涉及几个坐标(两个扭转和一个弯曲模式)和发色团的局部环境的强烈影响。我们的理论分析将依赖于生色团在天然(蛋白质)环境和特定(模型)环境中的量子化学、电子结构和(半经典和量子)动力学计算。对于蛋白质环境中的发色团,主要重点将放在(i)在PYP的黑暗状态下建立不均匀性和(ii)仔细检查发色团异构化的初始阶段。对于模型环境,主要的重点将放在阐明氢的平面外(HOOP)坐标在异构化过程中的作用。这些问题的具体化应阐明诸如PYP的光活性(可异构化)形式、异构化坐标的含义/相互作用、反应途径和过程机制等尚未明确的方面。控制发色团的异构化被认为是一个令人兴奋的前景。

项目成果

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Professor Dr. Lorenz S. Cederbaum其他文献

Professor Dr. Lorenz S. Cederbaum的其他文献

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{{ truncateString('Professor Dr. Lorenz S. Cederbaum', 18)}}的其他基金

Many-boson quantum states and highly non-equilibrium quantum dynamics of low-dimensional attractive Bose systems
低维吸引玻色系统的多玻色子量子态和高度非平衡量子动力​​学
  • 批准号:
    235853426
  • 财政年份:
    2013
  • 资助金额:
    --
  • 项目类别:
    Research Grants
Real-time dynamics of electronic excitations in molecules: phenomena and mechanisms
分子中电子激发的实时动态:现象和机制
  • 批准号:
    191334972
  • 财政年份:
    2011
  • 资助金额:
    --
  • 项目类别:
    Research Grants
Laser-Induced nonadiabatic processes in molecular systems: Theory and applications
分子系统中激光诱导的非绝热过程:理论与应用
  • 批准号:
    206675520
  • 财政年份:
    2011
  • 资助金额:
    --
  • 项目类别:
    Research Grants
Auger electron spectroscopy as a probe of ion pairing and protonation effects in aqueous solutions
俄歇电子能谱作为水溶液中离子配对和质子化效应的探针
  • 批准号:
    107745161
  • 财政年份:
    2009
  • 资助金额:
    --
  • 项目类别:
    Research Grants
Quantum control of fermion atoms and molecules on atom chips
原子芯片上费米子原子和分子的量子控制
  • 批准号:
    90949420
  • 财政年份:
    2008
  • 资助金额:
    --
  • 项目类别:
    DIP Programme
Magnetically induced anions of rare gas clusters and polar molecules
稀有气体团簇和极性分子的磁感应阴离子
  • 批准号:
    26334721
  • 财政年份:
    2006
  • 资助金额:
    --
  • 项目类别:
    Research Grants
Interacting bosons in external traps: Theory, computational methods and applications beyond standard mean-field
外部陷阱中相互作用的玻色子:超出标准平均场的理论、计算方法和应用
  • 批准号:
    28524895
  • 财政年份:
    2006
  • 资助金额:
    --
  • 项目类别:
    Research Grants
Multielectron wave-packet propagation for the investigation and manipulation of charge-migration processes and thereby emitted radiation
多电子波包传播,用于研究和操纵电荷迁移过程,从而发射辐射
  • 批准号:
    21562212
  • 财政年份:
    2006
  • 资助金额:
    --
  • 项目类别:
    Research Grants
Theory of interatomic (intermolecular) Coulombic decay in clusters
团簇中原子间(分子间)库仑衰变理论
  • 批准号:
    19146214
  • 财政年份:
    2005
  • 资助金额:
    --
  • 项目类别:
    Research Grants
Cluster models for solvation studied by core ionization
通过核心电离研究溶剂化的簇模型
  • 批准号:
    5448258
  • 财政年份:
    2005
  • 资助金额:
    --
  • 项目类别:
    Research Grants

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视觉颜料的化学生物学
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    10566896
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雕刻大振幅分子振动的量子波包:异构化反应的设计、控制和可视化
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Collaborative Proposal: Probing Undiscovered Reaction Pathways in the Decomposition of Highly-Energized Molecules: Isomerization, Roaming, and Proton-Coupled Electron Transfer
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