Instituto de Física, Universidad de Antioquia, AA 1226, Medellín, Colombia.
Phys Chem Chem Phys. 2012 Aug 7;14(29):10094-108. doi: 10.1039/c2cp40815e. Epub 2012 Jun 26.
We examine computational techniques and methodologies currently in use to explore electronic excitation energy transfer in the context of light-harvesting complexes in photosynthetic antenna systems, and comment on some new insights into the underlying physics. Advantages and pitfalls of these methodologies are discussed, as are some physical insights into the photosynthetic dynamics. By combining results from molecular modelling of the complexes (structural description) with an effective non-equilibrium statistical description (time evolution), we identify some general features, regardless of the particular distribution in the protein scaffold, that are central to light-harvesting dynamics and, that could ultimately be related to the high efficiency of the overall process. Based on these general common features, some possible new directions in the field are discussed.
我们研究了当前用于探索光合作用天线系统中光捕获复合物中电子激发能量转移的计算技术和方法，并评论了一些对基础物理的新见解。讨论了这些方法的优缺点，以及对光合作用动力学的一些物理见解。通过将复合物的分子建模结果（结构描述）与有效的非平衡统计描述（时间演化）相结合，我们确定了一些普遍特征，无论蛋白质支架中的特定分布如何，这些特征对于光捕获动力学都是至关重要的，并且最终可能与整个过程的高效率相关。基于这些普遍的共同特征，讨论了该领域的一些可能的新方向。
