Finding multiple reaction pathways via global optimization of action

Identifying pathways and transition states is critical to understanding chemical and biological reactions. Here, the authors introduce a capable computational approach using conformational space annealing to find multiple reaction pathways via global optimization of the Onsager-Machlup action.

Guardado en:

Detalles Bibliográficos
Autores principales:	Juyong Lee, In-Ho Lee, InSuk Joung, Jooyoung Lee, Bernard R. Brooks
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/0f383020a2534808bb9609d01fb66274
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:0f383020a2534808bb9609d01fb66274
record_format	dspace
spelling	oai:doaj.org-article:0f383020a2534808bb9609d01fb662742021-12-02T14:42:16ZFinding multiple reaction pathways via global optimization of action10.1038/ncomms154432041-1723https://doaj.org/article/0f383020a2534808bb9609d01fb662742017-05-01T00:00:00Zhttps://doi.org/10.1038/ncomms15443https://doaj.org/toc/2041-1723Identifying pathways and transition states is critical to understanding chemical and biological reactions. Here, the authors introduce a capable computational approach using conformational space annealing to find multiple reaction pathways via global optimization of the Onsager-Machlup action.Juyong LeeIn-Ho LeeInSuk JoungJooyoung LeeBernard R. BrooksNature PortfolioarticleScienceQENNature Communications, Vol 8, Iss 1, Pp 1-8 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Juyong Lee In-Ho Lee InSuk Joung Jooyoung Lee Bernard R. Brooks Finding multiple reaction pathways via global optimization of action
description	Identifying pathways and transition states is critical to understanding chemical and biological reactions. Here, the authors introduce a capable computational approach using conformational space annealing to find multiple reaction pathways via global optimization of the Onsager-Machlup action.
format	article
author	Juyong Lee In-Ho Lee InSuk Joung Jooyoung Lee Bernard R. Brooks
author_facet	Juyong Lee In-Ho Lee InSuk Joung Jooyoung Lee Bernard R. Brooks
author_sort	Juyong Lee
title	Finding multiple reaction pathways via global optimization of action
title_short	Finding multiple reaction pathways via global optimization of action
title_full	Finding multiple reaction pathways via global optimization of action
title_fullStr	Finding multiple reaction pathways via global optimization of action
title_full_unstemmed	Finding multiple reaction pathways via global optimization of action
title_sort	finding multiple reaction pathways via global optimization of action
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/0f383020a2534808bb9609d01fb66274
work_keys_str_mv	AT juyonglee findingmultiplereactionpathwaysviaglobaloptimizationofaction AT inholee findingmultiplereactionpathwaysviaglobaloptimizationofaction AT insukjoung findingmultiplereactionpathwaysviaglobaloptimizationofaction AT jooyounglee findingmultiplereactionpathwaysviaglobaloptimizationofaction AT bernardrbrooks findingmultiplereactionpathwaysviaglobaloptimizationofaction
_version_	1718389734922780672

Finding multiple reaction pathways via global optimization of action

Ejemplares similares