Computer simulation of protein solvation, hydrophobic mapping, and the oxygen 
effect in radiation biology

Pratt, Lawrence R.; Garcia, Angel E.; Hummer, Gerhard; Berne, Bruce J.; Corcelli, Stephen A.; Garde, Shekar; Paulaitis, Michael E.; Pohorille, Andrew; Rick, Stephen W; Tawa, Gregory J.

doi:10.2172/524859

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Computer simulation of protein solvation, hydrophobic mapping, and the oxygen effect in radiation biology

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Pratt, L. R., Garcia, A. E., Hummer, G., Berne, B. J., Corcelli, S. A., Garde, S., et al.(1997). Computer simulation of protein solvation, hydrophobic mapping, and the oxygen effect in radiation biology (LA-UR-97-2321). Los Alamos: Los Alamos National Laboratory.

Cite as: https://hdl.handle.net/21.11116/0000-0009-0DFA-0

Abstract

This is the final report of a three-year, Laboratory-Directed Research and Development project at the Los Alamos National Laboratory. Hydrophobic effects are central to the structural stability of biomolecules, particularly proteins, in solution but are not understood at a molecular level. This project developed a new theoretical approach to calculation of hydrophobic effects. This information theory approach can be implemented with experimental, including computer simulation-experimental, information. The new theory is consistent with, builds upon, and subsumes previous integral equation and scaled particle statistical thermodynamic modes of hydrophobic effects. the new theory is sufficiently simple to permit application directly to complex biomolecules in solution and to permit further expansion to incorporate more subtle effects.