Multisecond ligand dissociation dynamics from atomistic simulations

Protein-ligand unbinding processes are out of reach for atomistic simulations due to time-scale involved. Here the authors demonstrate an approach relying on dissipation-corrected targeted molecular dynamics that enables to provide binding and unbinding rates with a speed-up of several orders of mag...

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Autores principales:	Steffen Wolf, Benjamin Lickert, Simon Bray, Gerhard Stock
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/74993a4b0fe84c8f921372814fbda8bb
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spelling	oai:doaj.org-article:74993a4b0fe84c8f921372814fbda8bb2021-12-02T17:47:17ZMultisecond ligand dissociation dynamics from atomistic simulations10.1038/s41467-020-16655-12041-1723https://doaj.org/article/74993a4b0fe84c8f921372814fbda8bb2020-06-01T00:00:00Zhttps://doi.org/10.1038/s41467-020-16655-1https://doaj.org/toc/2041-1723Protein-ligand unbinding processes are out of reach for atomistic simulations due to time-scale involved. Here the authors demonstrate an approach relying on dissipation-corrected targeted molecular dynamics that enables to provide binding and unbinding rates with a speed-up of several orders of magnitude.Steffen WolfBenjamin LickertSimon BrayGerhard StockNature PortfolioarticleScienceQENNature Communications, Vol 11, Iss 1, Pp 1-8 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Steffen Wolf Benjamin Lickert Simon Bray Gerhard Stock Multisecond ligand dissociation dynamics from atomistic simulations
description	Protein-ligand unbinding processes are out of reach for atomistic simulations due to time-scale involved. Here the authors demonstrate an approach relying on dissipation-corrected targeted molecular dynamics that enables to provide binding and unbinding rates with a speed-up of several orders of magnitude.
format	article
author	Steffen Wolf Benjamin Lickert Simon Bray Gerhard Stock
author_facet	Steffen Wolf Benjamin Lickert Simon Bray Gerhard Stock
author_sort	Steffen Wolf
title	Multisecond ligand dissociation dynamics from atomistic simulations
title_short	Multisecond ligand dissociation dynamics from atomistic simulations
title_full	Multisecond ligand dissociation dynamics from atomistic simulations
title_fullStr	Multisecond ligand dissociation dynamics from atomistic simulations
title_full_unstemmed	Multisecond ligand dissociation dynamics from atomistic simulations
title_sort	multisecond ligand dissociation dynamics from atomistic simulations
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/74993a4b0fe84c8f921372814fbda8bb
work_keys_str_mv	AT steffenwolf multisecondliganddissociationdynamicsfromatomisticsimulations AT benjaminlickert multisecondliganddissociationdynamicsfromatomisticsimulations AT simonbray multisecondliganddissociationdynamicsfromatomisticsimulations AT gerhardstock multisecondliganddissociationdynamicsfromatomisticsimulations
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Multisecond ligand dissociation dynamics from atomistic simulations

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