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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

Description

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

dc.contributor.authorIzgorodina, Ekaterina
dc.contributor.authorLin, Ching-Yeh
dc.contributor.authorCoote, Michelle
dc.date.accessioned2015-12-08T22:10:53Z
dc.identifier.issn1463-9076
dc.identifier.urihttp://hdl.handle.net/1885/29542
dc.description.abstractWe 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
dc.publisherRoyal Society of Chemistry
dc.sourcePhysical Chemistry Chemical Physics
dc.subjectKeywords: ester; phosphine derivative; thiol derivative; algorithm; article; calorimetry; chemical structure; chemistry; conformation; statistics; thermodynamics; Algorithms; Calorimetry; Esters; Models, Molecular; Molecular Conformation; Phosphines; Stochastic Pro
dc.titleEnergy-directed tree search: an efficient systematic algorithm for finding the lowest energy conformation of molecules
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume9
dc.date.issued2007
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationu4217927xPUB66
local.type.statusPublished Version
local.contributor.affiliationIzgorodina, Ekaterina, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationLin, Ching-Yeh, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationCoote, Michelle, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue20
local.bibliographicCitation.startpage2507
local.bibliographicCitation.lastpage2516
local.identifier.doi10.1039/b700938k
dc.date.updated2015-12-08T07:35:56Z
local.identifier.scopusID2-s2.0-34248998140
CollectionsANU Research Publications

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