Protein conformational flexibility modulates kinetics and thermodynamics of drug binding

An understanding of the dynamics of drug binding and unbinding processes is important for drug discovery. Here, the authors give insights into the binding mechanism of small drug-like molecules to human Hsp90 by combining thermodynamics and kinetics studies as well as molecular dynamics simulations.

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Autores principales:	M. Amaral, D. B. Kokh, J. Bomke, A. Wegener, H. P. Buchstaller, H. M. Eggenweiler, P. Matias, C. Sirrenberg, R. C. Wade, M. Frech
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/8cad50c6a80c4f728aa29dd8ed5e414e
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spelling	oai:doaj.org-article:8cad50c6a80c4f728aa29dd8ed5e414e2021-12-02T14:41:58ZProtein conformational flexibility modulates kinetics and thermodynamics of drug binding10.1038/s41467-017-02258-w2041-1723https://doaj.org/article/8cad50c6a80c4f728aa29dd8ed5e414e2017-12-01T00:00:00Zhttps://doi.org/10.1038/s41467-017-02258-whttps://doaj.org/toc/2041-1723An understanding of the dynamics of drug binding and unbinding processes is important for drug discovery. Here, the authors give insights into the binding mechanism of small drug-like molecules to human Hsp90 by combining thermodynamics and kinetics studies as well as molecular dynamics simulations.M. AmaralD. B. KokhJ. BomkeA. WegenerH. P. BuchstallerH. M. EggenweilerP. MatiasC. SirrenbergR. C. WadeM. FrechNature PortfolioarticleScienceQENNature Communications, Vol 8, Iss 1, Pp 1-14 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q M. Amaral D. B. Kokh J. Bomke A. Wegener H. P. Buchstaller H. M. Eggenweiler P. Matias C. Sirrenberg R. C. Wade M. Frech Protein conformational flexibility modulates kinetics and thermodynamics of drug binding
description	An understanding of the dynamics of drug binding and unbinding processes is important for drug discovery. Here, the authors give insights into the binding mechanism of small drug-like molecules to human Hsp90 by combining thermodynamics and kinetics studies as well as molecular dynamics simulations.
format	article
author	M. Amaral D. B. Kokh J. Bomke A. Wegener H. P. Buchstaller H. M. Eggenweiler P. Matias C. Sirrenberg R. C. Wade M. Frech
author_facet	M. Amaral D. B. Kokh J. Bomke A. Wegener H. P. Buchstaller H. M. Eggenweiler P. Matias C. Sirrenberg R. C. Wade M. Frech
author_sort	M. Amaral
title	Protein conformational flexibility modulates kinetics and thermodynamics of drug binding
title_short	Protein conformational flexibility modulates kinetics and thermodynamics of drug binding
title_full	Protein conformational flexibility modulates kinetics and thermodynamics of drug binding
title_fullStr	Protein conformational flexibility modulates kinetics and thermodynamics of drug binding
title_full_unstemmed	Protein conformational flexibility modulates kinetics and thermodynamics of drug binding
title_sort	protein conformational flexibility modulates kinetics and thermodynamics of drug binding
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/8cad50c6a80c4f728aa29dd8ed5e414e
work_keys_str_mv	AT mamaral proteinconformationalflexibilitymodulateskineticsandthermodynamicsofdrugbinding AT dbkokh proteinconformationalflexibilitymodulateskineticsandthermodynamicsofdrugbinding AT jbomke proteinconformationalflexibilitymodulateskineticsandthermodynamicsofdrugbinding AT awegener proteinconformationalflexibilitymodulateskineticsandthermodynamicsofdrugbinding AT hpbuchstaller proteinconformationalflexibilitymodulateskineticsandthermodynamicsofdrugbinding AT hmeggenweiler proteinconformationalflexibilitymodulateskineticsandthermodynamicsofdrugbinding AT pmatias proteinconformationalflexibilitymodulateskineticsandthermodynamicsofdrugbinding AT csirrenberg proteinconformationalflexibilitymodulateskineticsandthermodynamicsofdrugbinding AT rcwade proteinconformationalflexibilitymodulateskineticsandthermodynamicsofdrugbinding AT mfrech proteinconformationalflexibilitymodulateskineticsandthermodynamicsofdrugbinding
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Protein conformational flexibility modulates kinetics and thermodynamics of drug binding

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