In the last decades, quantum chemistry has enormously extended the boundaries of its applicability towards systems of increasing dimensions and processes of increasing complexity. A large part of this progress is due to the integration of quantum chemical methods with classical models. Different strategies have been proposed depending on the characteristics of the system/process to be investigated. Here, the focus will be on the hybrids methods, which allow mutual polarization effects between the quantum and the classical part. Examples of applications to biological systems will be presented and discussed.

Multiscale approaches combining quantum chemistry and polarizable classical models: Applications to biological systems

255th National Meeting (2018)

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