QM/MM Approaches for the Modeling of Photoinduced Processes in Biological Systems

Multiscale QM/MM approaches are nowadays a well-established computational tool to study properties and processes of supramolecular systems. In this chapter, an overview of the extension of these methods to photoinduced processes in biological systems will be presented and discussed. The attention will be focused on the strategies which can be used to properly describe the static and dynamic effects that the environment exerts on the electronic states involved in the processes. Specific problems related to the modeling of stationary properties and correlations, as well as reactive events will be analyzed and the computational tools developed so far within the QM/MM framework to solve them will be described.

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