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

Date

Authors

Izgorodina, Ekaterina

Lin, Ching-Yeh

Coote, Michelle

Publisher

Royal Society of Chemistry

Abstract

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

Keywords

Keywords: ester; phosphine derivative; thiol derivative; algorithm; article; calorimetry; chemical structure; chemistry; conformation; statistics; thermodynamics; Algorithms; Calorimetry; Esters; Models, Molecular; Molecular Conformation; Phosphines; Stochastic Pro

URI

http://hdl.handle.net/1885/29542

Collections

ANU Research Publications

Source

Physical Chemistry Chemical Physics

Type

Journal article

DOI

10.1039/b700938k

Restricted until

2037-12-31

Downloads

File

Description

01_Izgorodina_Energy-directed_tree_search:_2007.pdf (731.32 KB)