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In particular, the arrangement of the water molecules that hydrate compounds changes according to their properties ( Vagenende and Trout, 2012 Tomobe et al., 2017). Compounds immersed in water display different behaviors depending on their chemical characteristics. Hydration water molecules play a crucial role in living organisms as most biological processes occur in an aqueous environment ( Rothschild and Mancinelli, 2001), which actively influences the structure and function of biomolecules and their interactions ( Levy and Onuchic, 2006 Ball 2008). A set of atomistic molecular dynamics simulations have been used to characterize the dynamic hydrogen bond network at the interface between protein and solvent, from which we map out the local hydrophobicity and hydrophilicity of amino acid residues. Here, we characterize the solvation properties of each amino acid side chain in the protein environment by considering its spatial reorganization in the protein local structure, so that the computational evaluation of differences in terms of hydropathy profiles in different structural and dynamical conditions can be brought to bear. The local environment of each residue is complex and depends on the chemical nature of the side chain and the location in the protein. In this field, recently we likewise have developed a computational method, based on molecular dynamics data, for the investigation of the hydrophilicity and hydrophobicity features of the 20 natural amino acids, analyzing the changes occurring in the hydrogen bond network of water molecules surrounding each given compound. Over the past decades, many descriptors were devised to evaluate the hydrophobicity of side chains. 3Department of Molecular Medicine, Sapienza University, Rome, ItalyĪssessing the hydropathy properties of molecules, like proteins and chemical compounds, has a crucial role in many fields of computational biology, such as drug design, biomolecular interaction, and folding prediction.2Department of Physics, Sapienza University, Rome, Italy.1Center for Life Nanoscience, Istituto Italiano di Tecnologia, Rome, Italy.Lorenzo Di Rienzo 1 †, Mattia Miotto 1,2 †, Leonardo Bò 1, Giancarlo Ruocco 1,2, Domenico Raimondo 3* and Edoardo Milanetti 1,2*