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Large-Scale Chirality Measures and General Symmetry Deficiency Measures for Functional Group Polyhedra of Proteins

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Functional Group Polyhedra provide a simplified representation of the most essential spatial features of macromolecules, especially, of globular proteins. Since the functional group polyhedron model focuses on large scale features, the chirality and other symmetry deficiency measures of these molecules, when adapted to these polyhedra, should also be based on the characterization of large scale shape features. Two new approaches for the evaluation of such symmetry deficiency and chirality measures are presented.

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Authors and Affiliations

  1. Scientific Modeling and Simulation Laboratory, Departments of Chemistry and Physics and Physical Oceanography, Memorial University of Newfoundland, St. John’s, NL, A1B 3X7, Canada

    Lijie Wang & Paul G. Mezey

  2. Chemistry Department, Harbin Normal University, Heilongjiang, 150080, China

    Liqin Wang

  3. Department of Mathematics and Statistics, University of Saskatchewan, Saskatoon, SK, S7N 5C9, Canada

    Shigeru Arimoto

  4. Institute for Advanced Study, Collegium Budapest Szentháromság u. 2, H-1014, Budapest, Hungary

    Paul G. Mezey

Authors
  1. Lijie Wang
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  2. Liqin Wang
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  3. Shigeru Arimoto
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  4. Paul G. Mezey
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Correspondence to Paul G. Mezey.

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Wang, L., Wang, L., Arimoto, S. et al. Large-Scale Chirality Measures and General Symmetry Deficiency Measures for Functional Group Polyhedra of Proteins. J Math Chem 40, 145–153 (2006). https://doi.org/10.1007/s10910-005-9019-z

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  • DOI: https://doi.org/10.1007/s10910-005-9019-z

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