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Continuous symmetry analyses: C nv and D n measures of molecules, complexes, and proteins
Author(s) -
Pinsky Mark,
Zait Amir,
Bonjack Maayan,
Avnir David
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23092
Subject(s) - symmetry (geometry) , homogeneous space , measure (data warehouse) , molecular symmetry , molecule , continuous symmetry , symmetry operation , point group , physics , theoretical physics , chemistry , statistical physics , quantum mechanics , mathematics , combinatorics , computer science , geometry , data mining
The continuous symmetry methodology has been developed to provide a quantitative estimation for the degree of a selected symmetry point‐group in a molecular structure. Previous developed measures included the C S , C n , S n (including C i ) symmetries, several polyhedral symmetries, and the related chirality measure. Motivated by the abundance and importance of C nv symmetry in many key molecules and by the abundance of D n symmetry in many organometallic complexes and in many protein clusters, measures for these symmetries, based on the general definition of the continuous symmetry measure, were developed. Detailed description of the derivation of the measures, along with plenty of examples for their application, is provided. © 2012 Wiley Periodicals, Inc.