Issue 24, 2012

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

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

Article information

Article type
Paper
Submitted
23 Jan 2012
Accepted
27 Apr 2012
First published
27 Apr 2012

Phys. Chem. Chem. Phys., 2012,14, 8516-8522

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements