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A measure of roughness of cross sections of molecular surfaces

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Summary

It is possible to describe some aspects of the 3D shape features of molecules by characterizing a selection of 2D cross sections (planar curves) of a formal molecular surface. In this work we propose a new method to analyze the complexity of the shape of planar curves, in particular, to recognize and measure their roughness. Our approach provides a discrete “roughness spectrum” of the curve, which, in turn, can be characterized by other, simpler shape descriptors. The procedure is applied to cross sections of molecular electronic isodensity contours, which are classified and compared in terms of their roughness measures.

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Authors and Affiliations

  1. Department of Chemistry, University of Saskatchewan, S7N 0W0, Saskatoon, Canada

    Gustavo A. Arteca & Paul G. Mezey

  2. Department of Physics, University of Saskatchewan, S7N 0W0, Saskatoon, Canada

    Gustavo A. Arteca

  3. Department of Mathematics, University of Saskatchewan, S7N 0W0, Saskatoon, Canada

    Paul G. Mezey

Authors
  1. Gustavo A. Arteca
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  2. Paul G. Mezey
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Arteca, G.A., Mezey, P.G. A measure of roughness of cross sections of molecular surfaces. Theoret. Chim. Acta 81, 79–93 (1991). https://doi.org/10.1007/BF01113379

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  • DOI: https://doi.org/10.1007/BF01113379

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