How to Describe Chirality and Conformational Flexibility
关键词: how describe chirality来源: 互联网
Given atomic coordinates for a particular conformation of a molecule and some property value assigned to each atom, one can easily calculate a chirality function that distinguishes enantiomers, is zero for an achiral molecule, and is a continuous function of the coordinates and properties. This is useful as a quantitative measure of chirality for molecular modeling and structure-activity relations.
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