Continuous symmetry analyses: C(nv) and D(n) measures of molecules, complexes, and proteins
| Autor: | Maayan Bonjack, Mark Pinsky, Amir Zait, David Avnir |
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| Rok vydání: | 2012 |
| Předmět: |
Models
Molecular Pure mathematics Symmetry operation Proteins General Chemistry Molecular Dynamics Simulation Tetrahedral symmetry Measure (mathematics) Solutions Computational Mathematics Theoretical physics Continuous symmetry Chirality (mathematics) Molecular symmetry Organometallic Compounds Mathematics::Metric Geometry Symmetry (geometry) Symmetry number Mathematics |
| Zdroj: | Journal of computational chemistry. 34(1) |
| ISSN: | 1096-987X |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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