Systematic fragmentation of large molecules by annihilation

Michael A. Collins

doi:10.1039/c2cp23832b

Systematic fragmentation of large molecules by annihilation

Michael A. Collins^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

82 Citations (Scopus)

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.

Original language	English
Pages (from-to)	7744-7751
Number of pages	8
Journal	Physical Chemistry Chemical Physics
Volume	14
Issue number	21
DOIs	https://doi.org/10.1039/c2cp23832b
Publication status	Published - 7 Jun 2012

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AB - 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.

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Systematic fragmentation of large molecules by annihilation

Abstract

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