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Dynamical Signatures of Multifunnel Energy Landscapes

[Image: see text] Multifunctional systems, such as molecular switches, exhibit multifunnel energy landscapes associated with the alternative functional states. In this contribution the multifunnel organization is decoded from dynamical signatures in the first passage time distribution between reacta...

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Autor principal: Wales, David J
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9289951/
https://www.ncbi.nlm.nih.gov/pubmed/35801700
http://dx.doi.org/10.1021/acs.jpclett.2c01258
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author Wales, David J
author_facet Wales, David J
author_sort Wales, David J
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description [Image: see text] Multifunctional systems, such as molecular switches, exhibit multifunnel energy landscapes associated with the alternative functional states. In this contribution the multifunnel organization is decoded from dynamical signatures in the first passage time distribution between reactants and products. Characteristic relaxation rates are revealed by analyzing the kinetics as a function of the observation time scale, which scans the underlying distribution. Extracting the corresponding dynamical signatures provides direct insight into the organization of the molecular energy landscape, which will facilitate a rational design of target functionality. Examples are illustrated for multifunnel landscapes in biomolecular systems and an atomic cluster.
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spelling pubmed-92899512022-07-19 Dynamical Signatures of Multifunnel Energy Landscapes Wales, David J J Phys Chem Lett [Image: see text] Multifunctional systems, such as molecular switches, exhibit multifunnel energy landscapes associated with the alternative functional states. In this contribution the multifunnel organization is decoded from dynamical signatures in the first passage time distribution between reactants and products. Characteristic relaxation rates are revealed by analyzing the kinetics as a function of the observation time scale, which scans the underlying distribution. Extracting the corresponding dynamical signatures provides direct insight into the organization of the molecular energy landscape, which will facilitate a rational design of target functionality. Examples are illustrated for multifunnel landscapes in biomolecular systems and an atomic cluster. American Chemical Society 2022-07-08 2022-07-14 /pmc/articles/PMC9289951/ /pubmed/35801700 http://dx.doi.org/10.1021/acs.jpclett.2c01258 Text en © 2022 The Author. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Wales, David J
Dynamical Signatures of Multifunnel Energy Landscapes
title Dynamical Signatures of Multifunnel Energy Landscapes
title_full Dynamical Signatures of Multifunnel Energy Landscapes
title_fullStr Dynamical Signatures of Multifunnel Energy Landscapes
title_full_unstemmed Dynamical Signatures of Multifunnel Energy Landscapes
title_short Dynamical Signatures of Multifunnel Energy Landscapes
title_sort dynamical signatures of multifunnel energy landscapes
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9289951/
https://www.ncbi.nlm.nih.gov/pubmed/35801700
http://dx.doi.org/10.1021/acs.jpclett.2c01258
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