[A probabilistic method for the calculation of energy of hydrophobic interactions].
A theoretical approach to the quantitative estimation of the energy of hydrophobic interactions on the molecular level has been developed. The model is based on the fundamental relationship between the probability of shaping of a cavity of the excluded volume in liquid water that results from fluctuations of density and free energy of prime hydrophobic solvates, hard spheres. This probability was estimated with the use of the probabilistic method in combination with experimentally observed data on density and radial distribution function of allocation. Free energy of hydrophobic interactions for a complex consisting of several hard spheres was determined. The critical value of the particles included in the complex was estimated.
Sokolov
V F
VF
Chuev
G N
GN
D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D013816:Thermodynamics