Continuous symmetry analyses: Cnv and Dn measures of molecules, complexes, and proteins
Article first published online: 29 AUG 2012
Copyright © 2012 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 34, Issue 1, pages 2–9, 5 January 2013
How to Cite
Pinsky, M., Zait, A., Bonjack, M. and Avnir, D. (2013), Continuous symmetry analyses: Cnv and Dn measures of molecules, complexes, and proteins. J. Comput. Chem., 34: 2–9. doi: 10.1002/jcc.23092
- Issue published online: 23 NOV 2012
- Article first published online: 29 AUG 2012
- Manuscript Accepted: 24 JUL 2012
- Manuscript Revised: 22 JUL 2012
- Manuscript Received: 29 MAY 2012
- German-Israel Binational Foundation. Grant Number: 983/2007
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 CS, Cn, Sn (including Ci) symmetries, several polyhedral symmetries, and the related chirality measure. Motivated by the abundance and importance of Cnv symmetry in many key molecules and by the abundance of Dn 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.