A statistical mechanical description of biomolecular hydration
We present an efficient and accurate theoretical description of the structural hydration of biological macromolecules. The hydration of molecules of almost arbitrary size (tRNA, antibody-antigen complexes, photosynthetic reaction centre) can be studied in solution and in the crystal environment. The biomolecular structure obtained from x-ray crystallography, NMR, or modeling 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.
- Research Organization:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 205849
- Report Number(s):
- LA-UR-95-4434; CONF-960490-1; ON: DE96006329
- Resource Relation:
- Conference: Globalcon `96 Proceedings, Denver, CO (United States), 3-4 Apr 1996; Other Information: PBD: [1996]
- Country of Publication:
- United States
- Language:
- English
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