Systematic fragmentation of large molecules by annihilation

• DOI: 10.1039/c2cp23832b
• Publication Date: 2012-02-03T10:07:38Z
• Authors: Michael A. Collins
• Keywords: 0103 physical sciences; 01 natural sciences

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.