Molecular fragment shape variation index for functional groups and the holographic properties of electron density

DOI10.1007/s10910-011-9938-9zbMath1243.92059OpenAlexW2062170476MaRDI QIDQ427467

Paul G. Mezey

Publication date: 13 June 2012

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-011-9938-9

zbMATH Keywords

molecular similarityreactivityfragment similarityholographic electron density theoremconformational variationselectronic excited statestransition structures

Mathematics Subject Classification ID

Classical flows, reactions, etc. in chemistry (92E20) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Related Items

Fragment shape variation index for periodicity deficiency and gradual changes of internal coordinates along linear polymers, Computation of the molecular shapes' similarity and diversity using USR method and general shape index

Cites Work

• A new computational microscope for molecules: High resolution MEDLA images of taxol and HIV-1 protease, using additive electron density fragmentation principles and fuzzy set methods
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