Solvation energy is a key quantity for drug discovery. The standard approach is to compute it using MD simulations, but this is time consuming for screening large numbers of molecules. We have developed an implicit multiscale model for water, where water is described as coupled polarization modes across scales. Unlike traditional approaches, density is excluded as non-essential information. The polarization functional for water has already been validated for confined systems and hydration layers[1,2]. This internship will focus on extending and applying the functional to compute solvation energies for molecules, starting with simple molecules and progressing to those of pharmaceutical interest, in collaboration with the startup Aqemia [3]. The goal is to demonstrate the functional’s accuracy, efficiency, and relevance for drug discovery applications [1] J. G. Hedley, et al., J. Phys. Chem. 127, (2023) [2 ] G. Monet, et al. Phys. Rev. Lett., 126 (2021) [3] https://aqemia.com/science