Fundamental measure theory of hydrated hydrocarbons |
| |
Authors: | Victor F. Sokolov Gennady N. Chuev |
| |
Affiliation: | (1) Institute of Theoretical and Experimental Biophysics, Russian Academy of Sciences, Pushchino, Moscow region, 142290, Russia |
| |
Abstract: | To calculate the solvation of hydrophobic solutes, we have developed a method based on the fundamental measure treatment of density functional theory. This method allows us to carry out calculations of density profiles and the solvation energy for various hydrophobic molecules with high accuracy. We have applied the method to the hydration of various hydrocarbons (linear, branched and cyclic). The calculations of the entropic and enthalpic parts are also carried out. We have examined the question of the temperature dependence of the entropy convergence. Finally, we have calculated the mean force potential between two large hydrophobic nanoparticles immersed in water. Proceedings of “Modeling Interactions in Biomolecules II”, Prague, September 5th–9th, 2005. |
| |
Keywords: | Hydrophobic interactions Solvation energy Complex formation |
本文献已被 PubMed SpringerLink 等数据库收录! |
|