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Hydration of Biological Macromolecules: From Small Solutes to Proteins and Nucleic Acids

Published online by Cambridge University Press:  10 February 2011

Shekhar Garde ,
Gerhard Hummer ,
Michael E. Paulaitis  and
Angel E. Garcia
Shekhar Garde
Affiliation:
Theoretical Biology and Biophysics T-10, MS K710, Los Alamos National Laboratory, Los Alamos, NM 87545 Center for Molecular and Engineering Thermodynamics, Department of Chemical Engineering, University of Delaware, Newark, DE 19716
Gerhard Hummer
Affiliation:
Theoretical Biology and Biophysics T-10, MS K710, Los Alamos National Laboratory, Los Alamos, NM 87545
Michael E. Paulaitis
Affiliation:
Center for Molecular and Engineering Thermodynamics, Department of Chemical Engineering, University of Delaware, Newark, DE 19716 Department of Chemical Engineering, Johns Hopkins University, Baltimore, MD 21218.
Angel E. Garcia
Affiliation:
Theoretical Biology and Biophysics T-10, MS K710, Los Alamos National Laboratory, Los Alamos, NM 87545
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Abstract

We present 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 of hydration of large biomolecules within CPU minutes.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 463: Symposia EE – Statistical Mechanics in Physics and Biology , 1996 , 21
Copyright
Copyright © Materials Research Society 1997

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References

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