[Estimation of the hydrophobic effect based on the density functional theory].
Using the fundamental measure treatment of the density functional theory, we have developed a method to calculate the solvation of hydrophobic solutes. The method allows one to calculate the density profile and the solvation energy for hydrophobic molecules. An additional benefit of the method is the possibility to calculate interaction forces and the mean force potential between hydrophobic nanoparticles. On the basis of the method, the solvation energies for spherical solutes of different sizes from one angstrom up to several nanometers were calculated.
Chuev
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GN
Sokolov
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VF
D000465:Algorithms; D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D012996:Solutions; D012997:Solvents; D013816:Thermodynamics
D012996:Solutions; D012997:Solvents