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Global and local relative convexity and oriented relative convexity; application to molecular shapes in external fields

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Abstract

The concepts of global and local relative convexity and oriented relative convexity are described and proposed as tools for the characterization of molecular shapes. The usual concept of convexity is a special case of the generalization described. Oriented relative convexity is suitable for the characterization of molecular shapes in external fields, such as magnetic fields or fields representing cavity regions of various enzymes or zeolite catalysts. Potential applications include new approaches to computer-based drug design and molecular engineering.

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  1. Department of Chemistry and Department of Mathematics, University of Saskatchewan, Saskatoon, Saskatchewan, S72 0W0, Canada

    Paul G. Mezey

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  1. Paul G. Mezey
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Mezey, P.G. Global and local relative convexity and oriented relative convexity; application to molecular shapes in external fields. J Math Chem 2, 325–346 (1988). https://doi.org/10.1007/BF01166299

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