Dynamic hydration shell restores Kauzmann's 1959 explanation of how the hydrophobic factor drives protein folding

Significance Kauzmann's proposal that the hydrophobicity of hydrocarbons in water is caused by their hydration shells is modified here by replacing his clathrate water shell with a dynamic shell formed by van der Waals attraction, as proposed by Jorgensen et al. The hydration energetics of alka...

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Published inProceedings of the National Academy of Sciences - PNAS Vol. 111; no. 36; pp. 13052 - 13056
Main Author Baldwin, Robert L.
Format Journal Article
LanguageEnglish
Published United States National Academy of Sciences 09.09.2014
National Acad Sciences
Subjects
Alkanes
Alkanes - chemistry
Biological Sciences
Clathrates
Energy
Entropy
Free energy
Hydration
Hydrocarbons
Hydrophobic and Hydrophilic Interactions
Hydrophobicity
Liquid phases
Methane
Models, Biological
Molecules
Protein Folding
Solutes
Solvents - chemistry
Thermodynamics
Water - chemistry
cavity work
protein stability
hydrophobic hydration
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Summary:Significance Kauzmann's proposal that the hydrophobicity of hydrocarbons in water is caused by their hydration shells is modified here by replacing his clathrate water shell with a dynamic shell formed by van der Waals attraction, as proposed by Jorgensen et al. The hydration energetics of alkanes are then shown to be proportional to n, the number of waters in the shell given by the simulations of Jorgensen et al. The Ben-Naim standard state, which is based on solute transfer between fixed positions in the gas and liquid phases, is used for the hydration energetics. Recent experimental evidence for hydration shells is reviewed.
Bibliography:http://dx.doi.org/10.1073/pnas.1414556111
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Reviewers: D.S.E., University of California, Los Angeles; and C.A.R., Rensselaer Polytechnic Institute.
Author contributions: R.L.B. designed research, performed research, and wrote the paper.
Contributed by Robert L. Baldwin, July 31, 2014 (sent for review July 14, 2014; reviewed by David S. Eisenberg and Catherine A. Royer)
ISSN:0027-8424
1091-6490
DOI:10.1073/pnas.1414556111