2013
DOI: 10.1073/pnas.1312458110
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Molecular-scale hydrophobic interactions between hard-sphere reference solutes are attractive and endothermic

Abstract: The osmotic second virial coefficients, B 2 , for atomic-sized hard spheres in water are attractive (B 2 < 0) and become more attractive with increasing temperature (ΔB 2 /ΔT < 0) in the temperature range 300 K ≤ T ≤ 360 K. Thus, these hydrophobic interactions are attractive and endothermic at moderate temperatures. Hydrophobic interactions between atomic-sized hard spheres in water are more attractive than predicted by the available statistical mechanical theory. These results constitute an initial step towar… Show more

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Cited by 44 publications
(76 citation statements)
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“…As new evaluation techniques have been introduced and computers have advanced that allow longer simulations of larger systems, confidence in the convergence of the B 2 integral has grown. Recent simulation studies of methane 41 and argon-sized hard sphere solutes 42 in water have recently demonstrated that B 2 systematically decreases with increasing temperature, indicative of growing, endothermic hydrophobic attractions. Moreover, a recent simulation study of krypton interactions in water at 300 K has demonstrated excellent agreement between B 2 's determined using the simulation RDF and from the dependence of krypton's excess chemical potential on concentration, 43 giving confidence that simulations produce thermodynamically consistent results for B 2 .…”
Section: ■ Introductionmentioning
confidence: 99%
“…As new evaluation techniques have been introduced and computers have advanced that allow longer simulations of larger systems, confidence in the convergence of the B 2 integral has grown. Recent simulation studies of methane 41 and argon-sized hard sphere solutes 42 in water have recently demonstrated that B 2 systematically decreases with increasing temperature, indicative of growing, endothermic hydrophobic attractions. Moreover, a recent simulation study of krypton interactions in water at 300 K has demonstrated excellent agreement between B 2 's determined using the simulation RDF and from the dependence of krypton's excess chemical potential on concentration, 43 giving confidence that simulations produce thermodynamically consistent results for B 2 .…”
Section: ■ Introductionmentioning
confidence: 99%
“…However, the value of γ used in popular models is nearly an order of magnitude lower than the oilwater surface tension (10), and its temperature dependence is at odds with that of biological assembly (11), reducing it to a fitting parameter. Moreover, not just the magnitude but even the sign of the best-fit γ can depend on the class of solutes used to estimate it (12).…”
mentioning
confidence: 99%
“…Another type of interactions for protein-ligand binding is hydrophobic interactions which is mainly accompanied by disruption of energetically favourable non-covalent interactions. This involves major structural reorganization of the solvent water molecules leading to hydrophobic association of the protein-ligand surfaces [70]. More explicitly, there will be (i) breaking of ordered H-bonds among the water molecules on the hydrophobic surface of the protein, (ii) transfer of the ordered water molecules to the less ordered state in bulk water and (iii) association of the hydrohobic surfaces of the protein and the ligand via van der Waal’s interactions [70].…”
Section: Resultsmentioning
confidence: 99%
“…This involves major structural reorganization of the solvent water molecules leading to hydrophobic association of the protein-ligand surfaces [70]. More explicitly, there will be (i) breaking of ordered H-bonds among the water molecules on the hydrophobic surface of the protein, (ii) transfer of the ordered water molecules to the less ordered state in bulk water and (iii) association of the hydrohobic surfaces of the protein and the ligand via van der Waal’s interactions [70]. The first part produces positive enthalpic change (ΔH°), the second part produces heat due to positive entropic change (TΔS°) and the third also results in positive enthalpic change [70].…”
Section: Resultsmentioning
confidence: 99%