Theoretical Calculation of Hydrophobicity

The author has first put forward a theortical method for calculating molecular hydrophobicity. which is based on the Van de Waals interaction and the straight understanding of hydrophobic interaction. It will play an important role in calculating the hydrophobicity of new drug molecules and studying the hydrophobic interaction of proteins, DNAs and so on. In the paper, the author has given the results of 29 organic compounds and made the correlation analysis between these and the observed LogP. and the conclusion is very satisfactory.