Contributions of solvent–solvent hydrogen bonding and van der Waals interactions to the attraction between methane molecules in water

The application of the integral equation theory to study the hydrophobic interaction

“…It has been established long ago that PMF between two solute particles exhibits two distinct minima corresponding to contact (CC) and solvent-separated configuration (SSC). [2][3][4] The effect of temperature, 5,6 pressure, [7][8][9] solute concentration, 10 solvent polarization, 11 and solventsolvent interactions 12 on the structure of PMF has been reported. A lot can be learned from PMFs accompanying functions, namely, enthalpy, entropy, and heat capacity change for bringing two solutes from infinity to a certain distance.…”

Weak Interactions in Protein Folding: Hydrophobic Free Energy, van der Waals Interactions, Peptide Hydrogen Bonds, and Peptide Solvation

“…Rank and Baker [31] confirmed his conclusion with Monte-Carlo simulations of the potential of mean force between two methane molecules in water. The remarkable temperature-dependent properties of hydrophobic free energy (see Section 6.2.9) are determined, however, chiefly by DC p , which depends on the hydrogen bonding properties of water according to most authors (see Ref.…”

“…To understand hydrophobic free energy, it is necessary first of all to understand the free energies of cavity formation in water and in nonpolar liquids. The work of making a cavity in water is large because it depends on the ratio of cavity size to solvent size [30,31] and water is a small molecule (see Section 6.2.7). It is more difficult to make a cavity of given size by thermal fluctuations if the solvent molecule is small.…”

Role of hydrophobic effect in the salt‐induced dimerization of bovine β‐lactoglobulin at pH 3

“…Apart from strictly statistical mechanical considerations, this is a simple consequence of the finding that the switching off of H-bonds in detailed water models has negligible effects on the calculated potential of mean force between two nonpolar solutes. 39,40 The fundamental role is played by the solvent excluded volume effect because an almost complete enthalpy-entropy compensation holds for the water-water H-bond reorganization. 41,42 The second point is concerned with the claim by several authors 15,30,31,34 that the limiting-plateau value of DG c /ASA c has to correspond to the experimental air-liquid surface tension of the considered liquid, because the creation of a sufficiently large molecular cavity should be assimilated to the creation of an air-liquid interface.…”