Solvation response in water: a study based on molecular dynamics simulations and quantum mechanical calculations

In this work, we present a way to exploit the data from molecular dynamics (MD) simulations in order to obtain the solvation response in polar solvents. We show how simulations of SPC/E water can be used in combination with a continuum model for solvation dynamics which allows a molecular, quantum mechanical description of the solute. The coupling between different theoretical approaches provides deeper insights into dielectric relaxation: on the one hand, simulations give local information on the solvent, while on the other hand, the continuum-based model enables accurate calculations on the solute. In addition, by using molecular dynamics , we have studied solvation dynamics at three different temperatures. The results that we have obtained even with a simple model for dynamics show a good agreement with experiments, considering that the model used for simulation of water is rigid and nonpolarizable.