New perspectives on hydrophobic effects

Hummer, G.; Garde, S.; Garcı́a, A. E.; Pratt, L. R.

doi:10.1016/S0301-0104(00)00115-4

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New perspectives on hydrophobic effects

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Hummer, G., Garde, S., Garcı́a, A. E., & Pratt, L. R. (2000). New perspectives on hydrophobic effects. Chemical Physics, 258(2), 349-370. doi:10.1016/S0301-0104(00)00115-4.

Cite as: https://hdl.handle.net/21.11116/0000-0009-03BB-1

Abstract

Recent breakthroughs in the theory of hydrophobic effects permit new analyses of several characteristics of hydrophobic hydration and interaction. Heat capacities of non-polar solvation, and their temperature dependences, are analyzed within an information theory approach, using experimental information available from bulk liquid water. Non-polar solvation in aqueous electrolytes is studied by computer simulations, and interpreted within the information theory. We also study the preferential solvation of small non-polar molecules in heavy water (D2O) relative to light water (H2O) and find that this revealing difference can be explained by the higher compressibility of D2O. We develop a quasi-chemical description of hydrophobic hydration that incorporates the hydration structure and permits quantum-mechanical treatment of the solute. Finally, these new results are discussed in the context of hydrophobic effects in protein stability and folding, and of mesoscopic hydrophobic effects such as dewetting.