2019年11月14日，美国伊利诺伊大学香槟分校Klaus Schulten研究组在《细胞》发表论文，他们通过解析光合色素体的结构揭示了细胞能量代谢的原理。

研究人员报告了整个细胞器的1亿个原子尺度模型，该细胞器是紫色细菌的光合作用色素体囊泡，从而揭示了能量转换步骤的级联（从太阳光中生成ATP）。该囊泡的分子动力学模拟阐明了整体膜复合物如何影响局部曲率以调节色素的光激发。色素体中小分子的布朗动力学探索了在各种pH和盐度条件下定向电荷传输的机制。从原子学细节再现表型特性、动力学模型表明，对细菌的弱光适应是优化色素体的结构完整性与可靠的能量转换之间的平衡的自发结果。这与更为常见的线粒体生物能量机器类似，从中可以推断出分子尺度对细胞衰老机理的了解。

因此，这些方法和光谱实验共同为完整活细胞的第一性原理建模铺平了道路。

附：英文原文

Title: Atoms to Phenotypes: Molecular Design Principles of Cellular Energy Metabolism

Author: Abhishek Singharoy, Christopher Maffeo, Karelia H. Delgado-Magnero, David J.K. Swainsbury, Melih Sener, Ulrich Kleinekathfer, John W. Vant, Jonathan Nguyen, Andrew Hitchcock, Barry Isralewitz, Ivan Teo, Danielle E. Chandler, John E. Stone, James C. Phillips, Taras V. Pogorelov, M. Ilaria Mallus, Christophe Chipot, Zaida Luthey-Schulten, D. Peter Tieleman, C. Neil Hunter, Emad Tajkhorshid, Aleksei Aksimentiev, Klaus Schulten

Issue&Volume: 2019/11/14

Abstract: We report a 100-million atom-scale model of an entire cell organelle, a photosyntheticchromatophore vesicle from a purple bacterium, that reveals the cascade of energyconversion steps culminating in the generation of ATP from sunlight. Molecular dynamicssimulations of this vesicle elucidate how the integral membrane complexes influencelocal curvature to tune photoexcitation of pigments. Brownian dynamics of small moleculeswithin the chromatophore probe the mechanisms of directional charge transport undervarious pH and salinity conditions. Reproducing phenotypic properties from atomisticdetails, a kinetic model evinces that low-light adaptations of the bacterium emergeas a spontaneous outcome of optimizing the balance between the chromatophore’s structuralintegrity and robust energy conversion. Parallels are drawn with the more universal mitochondrialbioenergetic machinery, from whence molecular-scale insights into the mechanism ofcellular aging are inferred. Together, our integrative method and spectroscopic experimentspave the way to first-principles modeling of whole living cells.

DOI: 10.1016/j.cell.2019.10.021

Source: https://www.cell.com/cell/fulltext/S0092-8674(19)31171-7