Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations

Binding and unbinding kinetics are important determinants of protein-protein or small molecule protein functional interactions that can guide drug development. Here the authors exploit the multi-ensemble Markov model framework to develop a computational approach that allows the estimation of binding...

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Autores principales:	Fabian Paul, Christoph Wehmeyer, Esam T. Abualrous, Hao Wu, Michael D. Crabtree, Johannes Schöneberg, Jane Clarke, Christian Freund, Thomas R. Weikl, Frank Noé
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/895ac415114440f59bd90dfcfa45a3b0
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spelling	oai:doaj.org-article:895ac415114440f59bd90dfcfa45a3b02021-12-02T15:39:06ZProtein-peptide association kinetics beyond the seconds timescale from atomistic simulations10.1038/s41467-017-01163-62041-1723https://doaj.org/article/895ac415114440f59bd90dfcfa45a3b02017-10-01T00:00:00Zhttps://doi.org/10.1038/s41467-017-01163-6https://doaj.org/toc/2041-1723Binding and unbinding kinetics are important determinants of protein-protein or small molecule protein functional interactions that can guide drug development. Here the authors exploit the multi-ensemble Markov model framework to develop a computational approach that allows the estimation of binding kinetics reaching into the seconds timescale.Fabian PaulChristoph WehmeyerEsam T. AbualrousHao WuMichael D. CrabtreeJohannes SchönebergJane ClarkeChristian FreundThomas R. WeiklFrank NoéNature PortfolioarticleScienceQENNature Communications, Vol 8, Iss 1, Pp 1-10 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Fabian Paul Christoph Wehmeyer Esam T. Abualrous Hao Wu Michael D. Crabtree Johannes Schöneberg Jane Clarke Christian Freund Thomas R. Weikl Frank Noé Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations
description	Binding and unbinding kinetics are important determinants of protein-protein or small molecule protein functional interactions that can guide drug development. Here the authors exploit the multi-ensemble Markov model framework to develop a computational approach that allows the estimation of binding kinetics reaching into the seconds timescale.
format	article
author	Fabian Paul Christoph Wehmeyer Esam T. Abualrous Hao Wu Michael D. Crabtree Johannes Schöneberg Jane Clarke Christian Freund Thomas R. Weikl Frank Noé
author_facet	Fabian Paul Christoph Wehmeyer Esam T. Abualrous Hao Wu Michael D. Crabtree Johannes Schöneberg Jane Clarke Christian Freund Thomas R. Weikl Frank Noé
author_sort	Fabian Paul
title	Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations
title_short	Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations
title_full	Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations
title_fullStr	Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations
title_full_unstemmed	Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations
title_sort	protein-peptide association kinetics beyond the seconds timescale from atomistic simulations
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/895ac415114440f59bd90dfcfa45a3b0
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Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations

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