title: A statistical mechanical description of biomolecular hydration.
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.
authors.affiliation: Theoretical Biology and Biophysics Group, Los Alamos National Laboratory, NM 87545, USA.
authors.forename: G
authors.initials: G
authors.lastname: Hummer
authors.forename: A E
authors.initials: AE
authors.lastname: García
authors.forename: D M
authors.initials: DM
authors.lastname: Soumpasis
mesh_terms: D046911:Macromolecular Substances; D008956:Models, Chemical; D015233:Models, Statistical; D014867:Water / Q000737:chemistry*
chemical_list: D046911:Macromolecular Substances; D014867:Water