Photosynthesis is regulated by a dynamic interplay between proteins, enzymes, pigments, lipids, and cofactors that takes place on a large spatio-temporal scale. Molecular dynamics (MD) simulations provide a powerful toolkit to investigate dynamical processes in (bio)molecular ensembles from the (sub)picosecond to the (sub)millisecond regime and from the Å to hundreds of nm length scale. Therefore, MD is well suited to address a variety of questions arising in the field of photosynthesis research. In this review, we provide an introduction to the basic concepts of MD simulations, at atomistic and coarse-grained level of resolution. Furthermore, we discuss applications of MD simulations to model photosynthetic systems of different sizes and complexity and their connection to experimental observables. Finally, we provide a brief glance on which methods provide opportunities to capture phenomena beyond the applicability of classical MD.

中文翻译：

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光合作用中的分子动力学模拟。

光合作用受蛋白质，酶，色素，脂质和辅助因子之间动态相互作用的调节，这种相互作用在较大的时空范围内发生。分子动力学（MD）模拟提供了一个强大的工具包，可以研究（生物）分子团簇中从（亚）皮秒到（亚）毫秒范围以及从Å到数百纳米长度尺度的动力学过程。因此，MD非常适合解决光合作用研究领域中出现的各种问题。在这篇综述中，我们以原子性和粗粒度的分辨率介绍了MD模拟的基本概念。此外，我们讨论了MD模拟在建模不同大小和复杂性的光合作用系统及其与实验可观察物之间的联系方面的应用。最后，