小柯机器人

美国威斯康星大学密尔沃基分校A. Ourmazd及其团队揭示了飞秒分辨率水平光敏蛋白穿过锥形交叉点的情形。相关论文于2021年11月3日发表于国际学术期刊《自然》杂志。

研究人员展示了光敏黄色蛋白质（一种2,000原子蛋白质）穿过锥形交叉点的几飞秒、原子分辨率的视频。这些通过机器学习从实验数据中提取的视频揭示了通过锥形交叉点去激发的动态轨迹，产生了控制去激发过程锥形交叉点的关键参数，并阐明了所涉及电子势能面的形貌。

据悉，分子的结构动力学由潜在的势能分布决定。锥形交叉点是连接原本分开势能面的通道。约一个世纪前，圆锥形交叉点仍然是科学界备受关注的问题。在生物学方面，它们在视觉、光合作用和DNA稳定性方面发挥重要作用。用于检查锥形交叉点的准确理论方法目前仅限于小分子。其在实验研究方面的应用受到所需时间分辨率和灵敏度的挑战。因此，当前对锥形交叉点的结构动力学理解仅限于具有约10个原子的简单分子，时间尺度约为100 fs或更长。光谱可以实现更好的时间分辨率，但需要间接结构信息。

附：英文原文

Title: Few-fs resolution of a photoactive protein traversing a conical intersection

Author: Hosseinizadeh, A., Breckwoldt, N., Fung, R., Sepehr, R., Schmidt, M., Schwander, P., Santra, R., Ourmazd, A.

Issue&Volume: 2021-11-03

Abstract: The structural dynamics of a molecule are determined by the underlying potential energy landscape. Conical intersections are funnels connecting otherwise separate potential energy surfaces. Posited almost a century ago1, conical intersections remain the subject of intense scientific interest2,3,4,5. In biology, they have a pivotal role in vision, photosynthesis and DNA stability6. Accurate theoretical methods for examining conical intersections are at present limited to small molecules. Experimental investigations are challenged by the required time resolution and sensitivity. Current structure-dynamical understanding of conical intersections is thus limited to simple molecules with around ten atoms, on timescales of about 100fs or longer7. Spectroscopy can achieve better time resolutions8, but provides indirect structural information. Here we present few-femtosecond, atomic-resolution videos of photoactive yellow protein, a 2,000-atom protein, passing through a conical intersection. These videos, extracted from experimental data by machine learning, reveal the dynamical trajectories of de-excitation via a conical intersection, yield the key parameters of the conical intersection controlling the de-excitation process and elucidate the topography of the electronic potential energy surfaces involved.

DOI: 10.1038/s41586-021-04050-9

Source: https://www.nature.com/articles/s41586-021-04050-9

Nature：《自然》，创刊于1869年。隶属于施普林格·自然出版集团，最新IF：69.504
官方网址：http://www.nature.com/
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