Theoretical and NMR-based Conformational Analysis of Phosphodiester-linked Disaccharides

Abstract The conformational behaviour of three phosphate-bridged dimannosides was studied by means of NMR and computational molecular modelling. First, the conformations of the phosphodiester linker were determined by quantum chemistry methods using dimethyl phosphate as a model. Then, a series of c...

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Autores principales:	Alexey G. Gerbst, Andrei V. Nikolaev, Dmitry V. Yashunsky, Alexander S. Shashkov, Andrey S. Dmitrenok, Nikolay E. Nifantiev
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/d95dc6dcc1e947b89d3413085ddd739c
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spelling	oai:doaj.org-article:d95dc6dcc1e947b89d3413085ddd739c2021-12-02T16:06:18ZTheoretical and NMR-based Conformational Analysis of Phosphodiester-linked Disaccharides10.1038/s41598-017-09055-x2045-2322https://doaj.org/article/d95dc6dcc1e947b89d3413085ddd739c2017-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-09055-xhttps://doaj.org/toc/2045-2322Abstract The conformational behaviour of three phosphate-bridged dimannosides was studied by means of NMR and computational molecular modelling. First, the conformations of the phosphodiester linker were determined by quantum chemistry methods using dimethyl phosphate as a model. Then, a series of conformations was constructed for each of the studied molecules. Preliminary molecular dynamics (MD) simulations revealed that the inclusion of a cation had a drastic influence on the obtained results. Additionally, triethylammonium had the same effect as sodium as the counter-ion. After that, another series of MD simulations was run. The resulting MD trajectories were used to define the conformations responsible for the observed nuclear Overhauser effects and inter-nuclear coupling.Alexey G. GerbstAndrei V. NikolaevDmitry V. YashunskyAlexander S. ShashkovAndrey S. DmitrenokNikolay E. NifantievNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-9 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Alexey G. Gerbst Andrei V. Nikolaev Dmitry V. Yashunsky Alexander S. Shashkov Andrey S. Dmitrenok Nikolay E. Nifantiev Theoretical and NMR-based Conformational Analysis of Phosphodiester-linked Disaccharides
description	Abstract The conformational behaviour of three phosphate-bridged dimannosides was studied by means of NMR and computational molecular modelling. First, the conformations of the phosphodiester linker were determined by quantum chemistry methods using dimethyl phosphate as a model. Then, a series of conformations was constructed for each of the studied molecules. Preliminary molecular dynamics (MD) simulations revealed that the inclusion of a cation had a drastic influence on the obtained results. Additionally, triethylammonium had the same effect as sodium as the counter-ion. After that, another series of MD simulations was run. The resulting MD trajectories were used to define the conformations responsible for the observed nuclear Overhauser effects and inter-nuclear coupling.
format	article
author	Alexey G. Gerbst Andrei V. Nikolaev Dmitry V. Yashunsky Alexander S. Shashkov Andrey S. Dmitrenok Nikolay E. Nifantiev
author_facet	Alexey G. Gerbst Andrei V. Nikolaev Dmitry V. Yashunsky Alexander S. Shashkov Andrey S. Dmitrenok Nikolay E. Nifantiev
author_sort	Alexey G. Gerbst
title	Theoretical and NMR-based Conformational Analysis of Phosphodiester-linked Disaccharides
title_short	Theoretical and NMR-based Conformational Analysis of Phosphodiester-linked Disaccharides
title_full	Theoretical and NMR-based Conformational Analysis of Phosphodiester-linked Disaccharides
title_fullStr	Theoretical and NMR-based Conformational Analysis of Phosphodiester-linked Disaccharides
title_full_unstemmed	Theoretical and NMR-based Conformational Analysis of Phosphodiester-linked Disaccharides
title_sort	theoretical and nmr-based conformational analysis of phosphodiester-linked disaccharides
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/d95dc6dcc1e947b89d3413085ddd739c
work_keys_str_mv	AT alexeyggerbst theoreticalandnmrbasedconformationalanalysisofphosphodiesterlinkeddisaccharides AT andreivnikolaev theoreticalandnmrbasedconformationalanalysisofphosphodiesterlinkeddisaccharides AT dmitryvyashunsky theoreticalandnmrbasedconformationalanalysisofphosphodiesterlinkeddisaccharides AT alexandersshashkov theoreticalandnmrbasedconformationalanalysisofphosphodiesterlinkeddisaccharides AT andreysdmitrenok theoreticalandnmrbasedconformationalanalysisofphosphodiesterlinkeddisaccharides AT nikolayenifantiev theoreticalandnmrbasedconformationalanalysisofphosphodiesterlinkeddisaccharides
_version_	1718385058284306432

Theoretical and NMR-based Conformational Analysis of Phosphodiester-linked Disaccharides

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