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Three properties of relative shape envelopes of molecular electron density contours

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Summary

The relative shapes of molecular electron density contour surfaces (MIDCO's), and various molecular shape constraints in solvent-solute interactions, in external electromagnetic fields and within enzyme cavities, are representable by electron densityT-hulls, introduced earlier. Three general properties ofT-hulls are proven, serving as the justification of a recently proposed computational scheme of molecular similarity measures.

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Authors and Affiliations

  1. Mathematical Chemistry Research Unit, Department of Chemistry, University of Saskatchewan, 110 Science Place, S7N 5C9, Saskatoon, SK, Canada

    Paul G. Mezey

  2. Mathematical Chemistry Research Unit, Department of Mathematics and Statistics, University of Saskatchewan, 110 Science Place, S7N 5C9, Saskatoon, SK, Canada

    Paul G. Mezey

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  1. Paul G. Mezey
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Mezey, P.G. Three properties of relative shape envelopes of molecular electron density contours. Theoret. Chim. Acta 92, 333–338 (1995). https://doi.org/10.1007/BF01114847

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  • DOI: https://doi.org/10.1007/BF01114847

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