The Molecular Free Energy Surface Density (MOLFESD) approach for a quantitative treatment of hydrophobicity

摘要

A method for the localization, the quantification, and analysis of hydrophobicity of a molecule or a molecular fragment is presented which is based on the concepts that the overall hydrophobicity of a molecule can be obtained as a superposition of fragment cointributions, and that the corresponding free energy can be calculated as an integral of the molecular free energy surface density (MOLFESD), rho, over the molecular solvent accessible surface [1-5]. The MOLFESD is composed as a sum of atomic increment functions. The concept can be well used for the quantification of the hydrophobic contribution to the (relative) binding constants for molecule-receptor complexes. This is demonstrated with the sweetener sucrose and its various chlorine derivatives. [References: 21]