Hydration of biological macromolecules [electronic resource] : from small solutes to proteins and nucleic acids.
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Online Access |
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| Format: | Government Document Electronic eBook |
| Language: | English |
| Published: |
Washington, DC : Oak Ridge, Tenn. :
United States. Dept. of Energy. Assistant Secretary for Human Resources and Administration ; distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy,
1996.
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| Abstract: | A method that uses two- and three-particle correlation functions between solute atoms and water molecules to approximate the density profile of water surrounding biomolecules. The method is based on a potential of mean force expansion and uses X-ray crystallography, NMR, or modeling structural input information on the biomolecule. For small, hydrophobic solutes, we have calculated entropies of hydration using the predicted water densities that are in good agreement with experimental results., We have also predicted the hydration of the catabolite activator protein-DNA complex. The method is extremely efficient and makes possible the study if hydration of large molecules with CPU minutes. |
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| Item Description: | Published through the Information Bridge: DOE Scientific and Technical Information. 12/31/1996. "LA-UR--96-4790" "CONF-961202--35" "DE97002373" 1996 Fall meeting of the Materials Research Society (MRS), Boston, MA (United States), 2-6 Dec 1996. Garcia, A.E.; Hummer, G.; Garde, S.; Paulaitis, M.E. |
| Physical Description: | 9 p. |