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Issue 21, 2012
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Systematic fragmentation of large molecules by annihilation

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Abstract

A new version of systematic molecular fragmentation is presented which provides a hierarchy of estimates for the energy, and other properties, of large molecules with a computation time that scales linearly with the size of the molecule. This method is combined with an algorithm which ensures that the evaluation of the fragment compositions is efficient for very large molecules. The method is illustrated using protein structures derived from NMR spectroscopy.

Graphical abstract: Systematic fragmentation of large molecules by annihilation

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Publication details

The article was received on 02 Dec 2011, accepted on 02 Feb 2012 and first published on 03 Feb 2012


Article type: Paper
DOI: 10.1039/C2CP23832B
Citation: Phys. Chem. Chem. Phys., 2012,14, 7744-7751
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    Systematic fragmentation of large molecules by annihilation

    M. A. Collins, Phys. Chem. Chem. Phys., 2012, 14, 7744
    DOI: 10.1039/C2CP23832B

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