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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.
