Chuev G N, Sokolov V F
Institute of Theoretical and Experimental Biophysics, Russian Academy of Sciences, Pushchino, Moscow Region 142290, Russia.
J Phys Chem B. 2006 Sep 21;110(37):18496-503. doi: 10.1021/jp061491y.
We have developed a method to calculate the hydration of hydrophobic solutes by the fundamental measure theory. This method allows us to carry out calculations of the density profile and the hydration energy for hydrophobic molecules. An additional benefit of the method is the possibility to calculate interaction forces between solvated nanoparticles. Based on the designed method, we calculate hydration of spherical solutes of various sizes from one angstrom up to several nanometers. We have applied methods to evaluate the free energies, the enthalpies, and the entropies of hydrated rare gases and hydrocarbons. The obtained results are in agreement with available experimental data and simulations.
我们已经开发出一种通过基本度量理论计算疏水性溶质水合作用的方法。该方法使我们能够对疏水性分子的密度分布和水合能进行计算。该方法的另一个优点是可以计算溶剂化纳米颗粒之间的相互作用力。基于所设计的方法，我们计算了从一埃到几纳米各种尺寸球形溶质的水合作用。我们已应用相关方法来评估水合稀有气体和碳氢化合物的自由能、焓和熵。所得结果与现有的实验数据和模拟结果一致。
