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- W2911343816 abstract "Aromatic groups can engage in an interesting class of noncovalent interactions termed π-π interactions, which play a pivotal role in stabilizing a variety of molecular architectures, including nucleic acids, proteins, and supramolecular assemblies. When the aromatic compounds interact with each other in an aqueous environment, their association is facilitated by the hydrophobic effect-the trend of nonpolar solutes to aggregate in a polar solution. To develop an in-depth understanding of hydrophobic association, we investigate in the present work π-π interactions in water, employing as a paradigm the benzene dimer. Using DFT-CES, a mean-field QM/MM method recently developed by our group, we describe the benzene solute at a quantum-mechanical level. Full consideration of detailed solute-electron density enables an optimal description of the solute-solvent interactions, leading to an accurate prediction of hydration free energies. In π-stacking of benzene, we find an entropic stabilization associated with the shrinkage of the solvent-excluded volume, which agrees with the theory of hydrophobic effect at subnanoscales. However, at the equilibrium binding distance of the benzene dimer, we find that the entropic stabilization nearly cancels out due to the enthalpic cost required for dewetting the internal space. Such an enthalpy-entropy compensation leads the association free energy to be predominantly dictated by the solute-solute interaction enthalpy. The present work offers new insight into the mechanistic role of water and the primary thermodynamic driving force of hydrophobic association." @default.
- W2911343816 created "2019-02-21" @default.
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- W2911343816 date "2019-02-05" @default.
- W2911343816 modified "2023-10-18" @default.
- W2911343816 title "Enthalpy–Entropy Interplay in π-Stacking Interaction of Benzene Dimer in Water" @default.
- W2911343816 cites W157808733 @default.
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- W2911343816 cites W1969510290 @default.
- W2911343816 cites W1969885133 @default.
- W2911343816 cites W1970127494 @default.
- W2911343816 cites W1970973025 @default.
- W2911343816 cites W1975060207 @default.
- W2911343816 cites W1975206909 @default.
- W2911343816 cites W1977482735 @default.
- W2911343816 cites W1979544533 @default.
- W2911343816 cites W1981368803 @default.
- W2911343816 cites W1981750741 @default.
- W2911343816 cites W1982185171 @default.
- W2911343816 cites W1987333298 @default.
- W2911343816 cites W1991794210 @default.
- W2911343816 cites W1992210899 @default.
- W2911343816 cites W1997158083 @default.
- W2911343816 cites W2000815209 @default.
- W2911343816 cites W2000894690 @default.
- W2911343816 cites W2015517515 @default.
- W2911343816 cites W2017196167 @default.
- W2911343816 cites W2018218383 @default.
- W2911343816 cites W2019465613 @default.
- W2911343816 cites W2029952037 @default.
- W2911343816 cites W2032191950 @default.
- W2911343816 cites W2038532826 @default.
- W2911343816 cites W2043438321 @default.
- W2911343816 cites W2047241264 @default.
- W2911343816 cites W2054881399 @default.
- W2911343816 cites W2056737842 @default.
- W2911343816 cites W2067174909 @default.
- W2911343816 cites W2068447247 @default.
- W2911343816 cites W2068465600 @default.
- W2911343816 cites W2071467721 @default.
- W2911343816 cites W2073775843 @default.
- W2911343816 cites W2073987352 @default.
- W2911343816 cites W2074246207 @default.
- W2911343816 cites W2076071870 @default.
- W2911343816 cites W2076533072 @default.
- W2911343816 cites W2077416151 @default.
- W2911343816 cites W2077767650 @default.
- W2911343816 cites W2078110884 @default.
- W2911343816 cites W2079591552 @default.
- W2911343816 cites W2080111874 @default.
- W2911343816 cites W2080112966 @default.
- W2911343816 cites W2081172203 @default.
- W2911343816 cites W2082715299 @default.
- W2911343816 cites W2086359820 @default.
- W2911343816 cites W2092157292 @default.
- W2911343816 cites W2094186244 @default.
- W2911343816 cites W2095350822 @default.
- W2911343816 cites W2096747776 @default.
- W2911343816 cites W2120145199 @default.
- W2911343816 cites W2122883188 @default.
- W2911343816 cites W2131092255 @default.
- W2911343816 cites W2131754023 @default.
- W2911343816 cites W2137605538 @default.
- W2911343816 cites W2140423408 @default.
- W2911343816 cites W2145996193 @default.
- W2911343816 cites W2147011143 @default.
- W2911343816 cites W2162027701 @default.
- W2911343816 cites W2267869885 @default.
- W2911343816 cites W2321130726 @default.
- W2911343816 cites W2327804805 @default.
- W2911343816 cites W2334247172 @default.
- W2911343816 cites W2336837727 @default.
- W2911343816 cites W2514889848 @default.
- W2911343816 cites W2751468153 @default.
- W2911343816 cites W2900164794 @default.
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- W2911343816 cites W3101435701 @default.
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- W2911343816 doi "https://doi.org/10.1021/acs.jctc.8b00880" @default.
- W2911343816 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30721623" @default.
- W2911343816 hasPublicationYear "2019" @default.
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