摘要
本文提出分子疏水性的理论计算方法.该方法基于范德华作用以及对疏水作用的直观理解.它在计算新药分子的疏水性以及在研究蛋白质和核糖核酸等大分子的疏水作用中用处极大.作者在文中还给出了29个有机化合物的计算结果,并将结果与实测的LogP值进行了相关分析,结论令人满意.
The author has first put forward a theortical method for calculating molecular hydrophobici-ty. 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.
