How the water-soluble hemicarcerand incarcerates guests at room temperature decoded with modular simulations

Molecular dynamics simulation can reveal conformational dynamics of host-guest complexes, but simulating larger systems can be challenging. Here a modular approach allows simulation of a neocarcerand whose complexation is enabled by the guest-induced barrier for decomplexation.

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Detalles Bibliográficos
Autores principales:	Katherine G. McFerrin, Yuan-Ping Pang
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/ee9fc3bdb3504feca42a7b8411a21741
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:ee9fc3bdb3504feca42a7b8411a21741
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spelling	oai:doaj.org-article:ee9fc3bdb3504feca42a7b8411a217412021-12-02T16:27:13ZHow the water-soluble hemicarcerand incarcerates guests at room temperature decoded with modular simulations10.1038/s42004-021-00469-32399-3669https://doaj.org/article/ee9fc3bdb3504feca42a7b8411a217412021-03-01T00:00:00Zhttps://doi.org/10.1038/s42004-021-00469-3https://doaj.org/toc/2399-3669Molecular dynamics simulation can reveal conformational dynamics of host-guest complexes, but simulating larger systems can be challenging. Here a modular approach allows simulation of a neocarcerand whose complexation is enabled by the guest-induced barrier for decomplexation.Katherine G. McFerrinYuan-Ping PangNature PortfolioarticleChemistryQD1-999ENCommunications Chemistry, Vol 4, Iss 1, Pp 1-12 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Chemistry QD1-999
spellingShingle	Chemistry QD1-999 Katherine G. McFerrin Yuan-Ping Pang How the water-soluble hemicarcerand incarcerates guests at room temperature decoded with modular simulations
description	Molecular dynamics simulation can reveal conformational dynamics of host-guest complexes, but simulating larger systems can be challenging. Here a modular approach allows simulation of a neocarcerand whose complexation is enabled by the guest-induced barrier for decomplexation.
format	article
author	Katherine G. McFerrin Yuan-Ping Pang
author_facet	Katherine G. McFerrin Yuan-Ping Pang
author_sort	Katherine G. McFerrin
title	How the water-soluble hemicarcerand incarcerates guests at room temperature decoded with modular simulations
title_short	How the water-soluble hemicarcerand incarcerates guests at room temperature decoded with modular simulations
title_full	How the water-soluble hemicarcerand incarcerates guests at room temperature decoded with modular simulations
title_fullStr	How the water-soluble hemicarcerand incarcerates guests at room temperature decoded with modular simulations
title_full_unstemmed	How the water-soluble hemicarcerand incarcerates guests at room temperature decoded with modular simulations
title_sort	how the water-soluble hemicarcerand incarcerates guests at room temperature decoded with modular simulations
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/ee9fc3bdb3504feca42a7b8411a21741
work_keys_str_mv	AT katherinegmcferrin howthewatersolublehemicarcerandincarceratesguestsatroomtemperaturedecodedwithmodularsimulations AT yuanpingpang howthewatersolublehemicarcerandincarceratesguestsatroomtemperaturedecodedwithmodularsimulations
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How the water-soluble hemicarcerand incarcerates guests at room temperature decoded with modular simulations

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