来自偶极子方向动力学的福斯特半径时间异质性解释了观测到的动态偏移。

ArXiv Pub Date : 2024-12-03
David Frost, Keisha Cook, Hugo Sanabria
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引用次数: 0

摘要

荧光共振能量转移(FRET)是一种量子力学现象,涉及耦合电偶极子之间的非辐射能量转移。由于 FRET 与偶极子之间的距离密切相关,因此在生物学、化学和物理学中常被用作 "分子尺"。这是通过将称为染料的偶极分子放置在感兴趣的分子上实现的。在时间分辨共焦单分子 FRET(smFRET)实验中,FRET 效率和供体荧光寿命的联合分布可以通过偏离其理论 F(orster)关系来揭示潜在的分子构象动力学。这种偏差被称为动态偏移。量化荧光染料运动引起的动态偏移对于解耦所研究分子和染料的动态至关重要。我们根据第一物理原理和适当的染料连接化学性质,为染料连接体动力学(包括旋转动力学)建立了新的朗格文模型,以匹配分子动力学模拟预测的可访问体积。通过模拟染料的随机平移和旋转动力学,我们表明观察到的动态变化在很大程度上可归因于与染料相关的电偶极矩的相互取向动力学,而不是它们的可及体积。
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Time-Heterogeneity of the Förster Radius from Dipole Orientational Dynamics Impacts Single-Molecule FRET Experiments.

F\"orster resonance energy transfer (FRET) is a quantum mechanical phenomenon involving the non-radiative transfer of energy between coupled electric dipoles. Due to the strong dependence of FRET on the distance between the dipoles, it is frequently used as a ``molecular ruler" in biology, chemistry, and physics. This is done by placing dipolar molecules called dyes on molecules of interest. In time-resolved confocal single-molecule FRET (smFRET) experiments, the joint distribution of the FRET efficiency and the donor fluorescence lifetime can reveal underlying molecular conformational dynamics via deviation from their theoretical F\"orster relationship. This deviation is referred to as a dynamic shift. Quantifying the dynamic shift caused by the motion of the fluorescent dyes is essential to decoupling the dynamics of the studied molecules and the dyes. We develop novel Langevin models for the dye linker dynamics, including rotational dynamics, based on first principle physics and proper dye linker chemistry to match accessible volumes predicted by molecular dynamics simulations. By simulating the dyes' stochastic translational and rotational dynamics, we show that the observed dynamic shift can largely be attributed to the mutual orientational dynamics of the electric dipole moments associated with the dyes, not their accessible volume. Our models provide the most up-to-date and accurate estimation of FRET.

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