Instantaneous generation of protein hydration properties from static structures

Calculating the thermodynamic properties of biochemical systems typically requires resource intensive, multi-step molecular simulations. Here, two deep neural network machine learning methods generate the thermodynamic state of dynamic water molecules in a protein environment solely from information...

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Autores principales:	Ahmadreza Ghanbarpour, Amr H. Mahmoud, Markus A. Lill
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/138db84a81034657b88058276cc0d0a7
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spelling	oai:doaj.org-article:138db84a81034657b88058276cc0d0a72021-12-02T11:43:48ZInstantaneous generation of protein hydration properties from static structures10.1038/s42004-020-00435-52399-3669https://doaj.org/article/138db84a81034657b88058276cc0d0a72020-12-01T00:00:00Zhttps://doi.org/10.1038/s42004-020-00435-5https://doaj.org/toc/2399-3669Calculating the thermodynamic properties of biochemical systems typically requires resource intensive, multi-step molecular simulations. Here, two deep neural network machine learning methods generate the thermodynamic state of dynamic water molecules in a protein environment solely from information on the static protein structure.Ahmadreza GhanbarpourAmr H. MahmoudMarkus A. LillNature PortfolioarticleChemistryQD1-999ENCommunications Chemistry, Vol 3, Iss 1, Pp 1-19 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Chemistry QD1-999
spellingShingle	Chemistry QD1-999 Ahmadreza Ghanbarpour Amr H. Mahmoud Markus A. Lill Instantaneous generation of protein hydration properties from static structures
description	Calculating the thermodynamic properties of biochemical systems typically requires resource intensive, multi-step molecular simulations. Here, two deep neural network machine learning methods generate the thermodynamic state of dynamic water molecules in a protein environment solely from information on the static protein structure.
format	article
author	Ahmadreza Ghanbarpour Amr H. Mahmoud Markus A. Lill
author_facet	Ahmadreza Ghanbarpour Amr H. Mahmoud Markus A. Lill
author_sort	Ahmadreza Ghanbarpour
title	Instantaneous generation of protein hydration properties from static structures
title_short	Instantaneous generation of protein hydration properties from static structures
title_full	Instantaneous generation of protein hydration properties from static structures
title_fullStr	Instantaneous generation of protein hydration properties from static structures
title_full_unstemmed	Instantaneous generation of protein hydration properties from static structures
title_sort	instantaneous generation of protein hydration properties from static structures
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/138db84a81034657b88058276cc0d0a7
work_keys_str_mv	AT ahmadrezaghanbarpour instantaneousgenerationofproteinhydrationpropertiesfromstaticstructures AT amrhmahmoud instantaneousgenerationofproteinhydrationpropertiesfromstaticstructures AT markusalill instantaneousgenerationofproteinhydrationpropertiesfromstaticstructures
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Instantaneous generation of protein hydration properties from static structures

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