Ultrafast processes in light-absorbing proteins have been implicated in the primary step in the light-to-energy conversion and the initialization of photoresponsive biological functions. Theory and computations have played an instrumental role in understanding the molecular mechanism of such processes, as they provide a molecular-level insight of structural and electronic changes at ultrafast time scales that often are very difficult or impossible to obtain from experiments alone. Among theoretical strategies, the application of hybrid quantum mechanics and molecular mechanics (QM/MM) models is an important approach that has reached an evident degree of maturity, resulting in several important contributions to the field. This review presents an overview of state-of-the-art computational studies on subnanosecond events in rhodopsins, photoactive yellow proteins, phytochromes, and some other photoresponsive proteins where photoinduced double-bond isomerization occurs. The review also discusses current limitations that need to be solved in future developments.

中文翻译：

---

生物发色团超快双键异构化的理论与模拟

光吸收蛋白中的超快过程涉及光能转换和光响应生物学功能初始化的第一步。理论和计算在理解此类过程的分子机理方面发挥了重要作用，因为它们提供了超快时间尺度上结构和电子变化的分子水平见解，而通常仅从实验中很难或不可能获得。在理论策略中，混合量子力学和分子力学（QM / MM）模型的应用是一种重要的方法，已达到明显的成熟度，为该领域做出了许多重要贡献。这篇评论概述了视紫红质中亚纳秒事件的最新计算研究，光敏黄色蛋白，植物色素和一些其他光响应蛋白，其中发生光诱导的双键异构化。审查还讨论了在未来的发展中需要解决的当前限制。