It is well known that electrostatic effects are primary factors in determining properties and processes of embedded systems due to their ubiquity combined to their long-range. However, the embedding (either a solvent, a matrix, a nanostructure, or a combination of them) can polarize, and that can also significantly affect the structure and the function of biomolecular systems as well as the properties and the reactivity of solvated systems. In spite of its importance, many among the most common computational approaches are incapable of capturing this effect. In this talk, hybrid strategies combining quantum and classical approaches will be presented and discussed using examples of applications to (bio)molecular systems.

Modeling of electrostatics and polarization effects in embedded systems within quantum chemical approaches

252nd National Meeting (2016)

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