A web site for calculating the degree of chirality.
A web site for calculating the degree of chirality.
复制标题
计算手性程度的网站。
作者：
Amir Zayit;M. Pinsky;Hadassah Elgavi;Chaim Dryzun;D. Avnir
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。该度量的值范围从零（分子是非手性的）到更高的值（上限为100）;手性值越高，分子的手性越强。该测量是基于手性分子和最近的非手性结构之间的距离。可以解决以下问题：一个分子比另一个分子的手性大多少？手性是如何沿着构象运动改变的？在一系列分子中，手性和对映选择性之间是否存在相关性？提供基本和高级功能。相关的计算选项是对称测量和形状测量。
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.