Congratulations to our PhD student Edoardo Cignoni for his perspective entitled "The atomistic modeling of light-harvesting complexes from the physical models to the computational protocol" published in the Journal of Chemical Physics. The function of light-harvesting complexes is determined by a complex network of dynamic interactions among all the different components: the aggregate of pigments, the protein, and the surrounding environment.
In the last few decades, there have been important advances in the atomistic modeling of light-harvesting complexes. These advances have involved both the completeness of the physical models and the accuracy and effectiveness of the computational protocols. In this Perspective, the authors present an overview of the main theoretical and computational breakthroughs attained so far in the field, with particular focus on the important role played by the protein and its dynamics. Open problems in their accurate modeling that still need to be addressed are discussed. To illustrate an effective computational workflow for the modeling of light harvesting complexes, authors take as an example the plant antenna complex CP29 and its H111N mutant.
The work is available at the following link: https://aip.scitation.org/doi/full/10.1063/5.0086275
