The role of water in host-guest interaction

Computational approaches to predict water’s role in host-ligand binding attract a great deal of attention. Here the authors use a metadynamics enhanced sampling method and machine learning to compute binding energies for host-guest systems from the SAMPL5 challenge and provide details of water struc...

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Autores principales:	Valerio Rizzi, Luigi Bonati, Narjes Ansari, Michele Parrinello
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/a4b07198de8a4271910537917f98b9a9
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spelling	oai:doaj.org-article:a4b07198de8a4271910537917f98b9a92021-12-02T11:46:01ZThe role of water in host-guest interaction10.1038/s41467-020-20310-02041-1723https://doaj.org/article/a4b07198de8a4271910537917f98b9a92021-01-01T00:00:00Zhttps://doi.org/10.1038/s41467-020-20310-0https://doaj.org/toc/2041-1723Computational approaches to predict water’s role in host-ligand binding attract a great deal of attention. Here the authors use a metadynamics enhanced sampling method and machine learning to compute binding energies for host-guest systems from the SAMPL5 challenge and provide details of water structural changes.Valerio RizziLuigi BonatiNarjes AnsariMichele ParrinelloNature PortfolioarticleScienceQENNature Communications, Vol 12, Iss 1, Pp 1-7 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Valerio Rizzi Luigi Bonati Narjes Ansari Michele Parrinello The role of water in host-guest interaction
description	Computational approaches to predict water’s role in host-ligand binding attract a great deal of attention. Here the authors use a metadynamics enhanced sampling method and machine learning to compute binding energies for host-guest systems from the SAMPL5 challenge and provide details of water structural changes.
format	article
author	Valerio Rizzi Luigi Bonati Narjes Ansari Michele Parrinello
author_facet	Valerio Rizzi Luigi Bonati Narjes Ansari Michele Parrinello
author_sort	Valerio Rizzi
title	The role of water in host-guest interaction
title_short	The role of water in host-guest interaction
title_full	The role of water in host-guest interaction
title_fullStr	The role of water in host-guest interaction
title_full_unstemmed	The role of water in host-guest interaction
title_sort	role of water in host-guest interaction
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/a4b07198de8a4271910537917f98b9a9
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The role of water in host-guest interaction

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