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Simplified descriptions of the topological distribution of hydrophilic/hydrophobic characteristics of molecules

机译:分子的亲水/疏水特性的拓扑分布的简化描述

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摘要

Based on the fractional approach previously developed by our group in the framework of the Miertus-Scrocco-Tomasi self-consistent reaction field method,we explore herde the suitability of 'solvation' and 'transfer' dipoles to describe the topological distribution of hydrophilic/hydrophobic properties of molecules.Both descriptors provide a simplified but yet accurate representation of the 3D distribution of hydrophilic and hydrophobic areas in molecules,which can be valuable in structure-activity relationship and nolecular-field alignment studies.
机译:基于小组先前在Miertus-Scrocco-Tomasi自洽反应场方法框架内开发的分数方法,我们探索了“溶剂化”和“转移”偶极子的适用性,以描述亲水性/疏水性的拓扑分布两种描述符都提供了分子中亲水和疏水区域的3D分布的简化但准确的表示形式,这在结构-活性关系和近场比对研究中可能是有价值的。

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