考虑极性基团相互作用影响的疏水常数计算方法

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通过对点价的修正,将分子连接性指数转变成为一种量子拓扑指数。由于改进后的量子 拓朴指数能够很好地表达分子的体积和电性等结构信息,因此该指数与疏水常数计算中的极性基 团相互作用有很好的相关性。实际计算表明,对于含有极性基团的分子,用该指数计算的结果更加 精确。 Through the revision of the point price, the molecular connectivity index is transformed into a quantum topological index. Since the improved quantum topology index can well express structural information such as volume and electrical properties of the molecule, the index has a good correlation with polar group interactions in the calculation of hydrophobic constant. The actual calculations show that for the molecules containing polar groups, the results calculated using this index are more accurate.
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