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.