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手性度计算网站。

A web site for calculating the degree of chirality.

机构信息

Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.

出版信息

Chirality. 2011 Jan;23(1):17-23. doi: 10.1002/chir.20807.

DOI:10.1002/chir.20807
PMID:19927375
Abstract

The web site, http://www.csm.huji.ac.il/, uses the Continuous Chirality Measure to evaluate quantitatively the degree of chirality of a molecule, a structure, a fragment. The value of this measure ranges from zero, the molecule is achiral, to higher values (the upper limit is 100); the higher the chirality value, the more chiral the molecule is. The measure is based on the distance between the chiral molecule and the nearest structure that is achiral. Questions such as the following can be addressed: by how much is one molecule more chiral than the other? how does chirality change along conformational motions? is there a correlation between chirality and enantioselectivity in a series of molecules? Both elementary and advanced features are offered. Related calculation options are the symmetry measures and shape measures.

摘要

该网站,http://www.csm.huji.ac.il/,使用连续手性度量来定量评估分子、结构、片段的手性程度。该度量的值范围从 0(分子无手性)到更高的值(上限为 100);手性值越高,分子的手性越强。该度量基于手性分子与最近的无手性结构之间的距离。可以提出以下问题:一个分子比另一个分子的手性强多少?手性如何沿着构象运动变化?在手性分子系列中,手性与对映选择性之间是否存在相关性?提供了基本和高级功能。相关的计算选项是对称度量和形状度量。

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