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Energy-directed tree search: an efficient systematic algorithm for finding the lowest energy conformation of molecules

Izgorodina, Ekaterina; Lin, Ching-Yeh; Coote, Michelle


We present a new systematic algorithm, energy-directed tree search (EDTS), for exploring the conformational space of molecules. The algorithm has been designed to reliably locate the global minimum (or, in the worst case, a structure within 4 kJ mol-1 of

CollectionsANU Research Publications
Date published: 2007
Type: Journal article
Source: Physical Chemistry Chemical Physics
DOI: 10.1039/b700938k


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