In this contribution, I will illustrate the different strategies that we develop in order to design new polarizable force field models grounded on quantum chemistry. As we discuss the capabilities of the SIBFA, GEM and AMOEBA approaches to reproduce gas phase ab initio computations, exemples of applications will be detailled. For example, this presentation will focus on the capabilities of such models to reproduce simultaneously the energetics and dynamics as well as the free energies of hydration of divalent, trivalent and tetravalent metal cations in water. Large scale exemples of systems of biological interest will also be exposed.

From gas phase quantum mechanics to condensed-phase polarizable simulations: New models and applications

244th National Meeting (2012)

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