A statistical mechanical description of biomolecular hydration

Hummer, Gerhard; E. García, Angel; Soumpasis, D. Mario

doi:10.1039/FD9960300175

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A statistical mechanical description of biomolecular hydration

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Hummer, G., E. García, A., & Soumpasis, D. M. (1996). A statistical mechanical description of biomolecular hydration. Faraday Discussions, 103, 175-189. doi:10.1039/FD9960300175.

Cite as: https://hdl.handle.net/21.11116/0000-0009-1C92-3

Abstract

An efficient and accurate theoretical description of the structural hydration of biological macromolecules is presented. The hydration of molecules of almost arbitrary size (tRNA, antibody-antigen complexes, photosynthetic reaction centre) can be studied in solution and in the crystalline environment. The biomolecular structure obtained from X-ray crystallography, NMR or modelling is required as input information. The structural arrangement of water molecules near a biomolecular surface is represented by the local water density, analogous to the corresponding electron density in an X-ray diffraction experiment. The water-density distribution is approximated in terms of two- and three-particle correlation functions of solute atoms with water using a potentials-of-mean-force expansion.