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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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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2022
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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 |
collection | PubMed |
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. |
format | Online Article Text |
id | pubmed-9289951 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT walesdavidj dynamicalsignaturesofmultifunnelenergylandscapes |