Bulk biomolecular solvation shell

The bulk biomolecular solvation shell, also known as the hydration shell, is the structured layer of water molecules that immediately surrounds biological macromolecules such as proteins and nucleic acids. This shell is essential for the biological activity of these molecules, as it stabilizes their native conformations and mediates the thermodynamics of molecular recognition and binding (Ball, P. Water as an Active Constituent in Cell Biology. Chem. Rev. 2017). The dynamics of water within this shell are distinct from bulk water, characterized by slower rotational and translational motion which facilitates the "lubrication" necessary for protein folding and enzymatic catalysis (Pal, S. K., & Zewail, A. H. Dynamics of water in biological recognition. Chem. Rev. 2004). While the solvation shell is a fundamental component of all biochemical systems and its disruption is linked to protein aggregation in neurodegenerative diseases, it is not considered a discrete therapeutic target for drug development (Levy, Y., & Onuchic, J. N. Water: How It Shapes the Theoretical Framework of Molecular Biology. Annu. Rev. Biophys. Biomol. Struct. 2006). Instead, understanding the solvation shell is crucial for computational drug design, as the displacement of these water molecules is a primary driver of the binding affinity between a drug and its protein target.

Other names

Hydration shellSolvation layerBiological waterVicinal waterHydration layer