Jump to main content
Jump to site search

Issue 24, 2012
Previous Article Next Article

Natural molecular fragments, functional groups, and holographic constraints on electron densities

Author affiliations

Abstract

One of the tools of the shape analysis of molecular electron densities, the Density Threshold Progression Approach used in Shape Group studies can also serve as a criterion for the selection of “natural” molecular fragments, relevant to functional group comparisons, reactivity studies, as well as to the study of levels of relative “autonomy” of various molecular regions. The relevance of these approaches to the fragment-based studies of large molecules, such as biopolymers and nanostructures is emphasized, and the constraints represented by the holographic electron density theorem to this and alternative recent fragment approaches are discussed. The analogies with potential energy hypersurface analysis using the Energy Threshold Progression Approach and connections to level set methods are discussed, and the common features of these seemingly distant problems are described.

Graphical abstract: Natural molecular fragments, functional groups, and holographic constraints on electron densities

Back to tab navigation
Please wait while Download options loads

Publication details

The article was received on 23 Jan 2012, accepted on 27 Apr 2012 and first published on 27 Apr 2012


Article type: Paper
DOI: 10.1039/C2CP40237H
Citation: Phys. Chem. Chem. Phys., 2012,14, 8516-8522
  •   Request permissions

    Natural molecular fragments, functional groups, and holographic constraints on electron densities

    P. G. Mezey, Phys. Chem. Chem. Phys., 2012, 14, 8516
    DOI: 10.1039/C2CP40237H

Search articles by author