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利用疏水作用的实验研究结果和“原子疏水参数”提出了疏水作用势场的计算方法,并据此编写出用于计算药物和受体分子周围疏水势场三维分布的HYPOT程序;利用绘图软件GRAFTOOL或TDISOP可清楚地表达疏水势场的分布情况。对5个典型化合物的计算结果表明:在分子的邻域内疏水势分布不均匀,亲水性分子邻域内可存在疏水区域,反之亦然;距分子较远的地方,亲水性分子的疏水势均为负值,而疏水性分子的疏水势均为正值,证明我们的有关疏水势的定义和计算是合理的。
Based on the experimental results of hydrophobic interaction and “atomic hydrophobic parameter”, a method for calculating the potential field of hydrophobic interaction was proposed. Based on this, a HYPOT program was developed to calculate the three-dimensional distribution of the hydrophobic potential field around the drug and the acceptor molecule. Using GRAFTOOL Or TDISOP can clearly express the distribution of hydrophobic potential field. The calculation results of five representative compounds show that the distribution of hydrophobic potential is not uniform in the neighborhood of the molecule, hydrophobic region can exist in the neighborhood of the hydrophilic molecule, and vice versa. When the molecule is far away from the molecule, the hydrophobic potential of the hydrophilic molecule Are negative, while the hydrophobic potential of hydrophobic molecules are positive, proving that our definition and calculation of hydrophobic potential is reasonable.