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A web site for calculating the degree of chirality
Author(s) -
Zayit Amir,
Pinsky Mark,
Elgavi Hadassah,
Dryzun Chaim,
Avnir David
Publication year - 2011
Publication title -
chirality
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.43
H-Index - 77
eISSN - 1520-636X
pISSN - 0899-0042
DOI - 10.1002/chir.20807
Subject(s) - chirality (physics) , chemistry , molecule , measure (data warehouse) , planar chirality , axial chirality , symmetry (geometry) , chemical physics , computational chemistry , stereochemistry , enantioselective synthesis , physics , quantum mechanics , symmetry breaking , geometry , mathematics , chiral symmetry breaking , organic chemistry , data mining , computer science , nambu–jona lasinio model , catalysis
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.