КФУ. Карточка публикации. Detailed NOESY/T-ROESY analysis as an effective method for eliminating spin diffusion from 2D NOE spectra of small flexible molecules

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DETAILED NOESY/T-ROESY ANALYSIS AS AN EFFECTIVE METHOD FOR ELIMINATING SPIN DIFFUSION FROM 2D NOE SPECTRA OF SMALL FLEXIBLE MOLECULES

Форма представления

Статьи в зарубежных журналах и сборниках

Год публикации

2016

Язык

английский

Авторы, сотрудники КФУ

Ефимов Сергей Владимирович, автор

Клочков Владимир Васильевич, автор

Ходов Илья Анатольевич, автор

Другие авторы

Berger Stefan -, автор

Киселев Михаил Григорьевич, автор

Раткова Екатерина Леонидовна, автор

Библиографическое описание на языке оригинала

Detailed NOESY/T-ROESY analysis as an effective method for eliminating spin diffusion from 2D NOE spectra of small flexible molecules

Аннотация

An intriguing property of the multistep magnetization transfer, so-called spin diffusion, is that it can affect the results of NMR-based analysis of conformer distribution of small molecules in solution. Therefore, the contribution of spin diffusion should be subtracted in order to obtain accurate data on molecular conformations and their distributions. Several methods have been developed for this purpose, but many of them have a lack of versatility. These methods were critically analysed, and two approaches to eliminate spin diffusion were tested during the study of felodipine as the drug molecule of small size. QUIET-NOESY was found to be a powerful technique to solve this problem. The second method, combined analysis of two sets of spectra, NOESY and T-ROESY, was tested and proved to be the most correct way of obtaining exact internuclear distances in a flexible molecule in solution. ? 2015 Elsevier B.V.

Ключевые слова

2D NOESY, spin diffusion, internal mobility, felodipine.

Название журнала

JOURNAL OF MOLECULAR STRUCTURE

URL

http://www.scopus.com/inward/record.url?eid=2-s2.0-84945232137&partnerID=40&md5=bb382ebce3936373f5b5ce1e63ce896a

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https://repository.kpfu.ru/?p_id=120416

Полная запись метаданных

Поле DC	Значение	Язык
dc.contributor.author	Ефимов Сергей Владимирович	ru_RU
dc.contributor.author	Клочков Владимир Васильевич	ru_RU
dc.contributor.author	Ходов Илья Анатольевич	ru_RU
dc.contributor.author	Berger Stefan -	ru_RU
dc.contributor.author	Киселев Михаил Григорьевич	ru_RU
dc.contributor.author	Раткова Екатерина Леонидовна	ru_RU
dc.date.accessioned	2016-01-01T00:00:00Z	ru_RU
dc.date.available	2016-01-01T00:00:00Z	ru_RU
dc.date.issued	2016	ru_RU
dc.identifier.citation	Detailed NOESY/T-ROESY analysis as an effective method for eliminating spin diffusion from 2D NOE spectra of small flexible molecules	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/?p_id=120416	ru_RU
dc.description.abstract	JOURNAL OF MOLECULAR STRUCTURE	ru_RU
dc.description.abstract	An intriguing property of the multistep magnetization transfer, so-called spin diffusion, is that it can affect the results of NMR-based analysis of conformer distribution of small molecules in solution. Therefore, the contribution of spin diffusion should be subtracted in order to obtain accurate data on molecular conformations and their distributions. Several methods have been developed for this purpose, but many of them have a lack of versatility. These methods were critically analysed, and two approaches to eliminate spin diffusion were tested during the study of felodipine as the drug molecule of small size. QUIET-NOESY was found to be a powerful technique to solve this problem. The second method, combined analysis of two sets of spectra, NOESY and T-ROESY, was tested and proved to be the most correct way of obtaining exact internuclear distances in a flexible molecule in solution. ? 2015 Elsevier B.V.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	2D NOESY	ru_RU
dc.subject	spin diffusion	ru_RU
dc.subject	internal mobility	ru_RU
dc.subject	felodipine.	ru_RU
dc.title	Detailed NOESY/T-ROESY analysis as an effective method for eliminating spin diffusion from 2D NOE spectra of small flexible molecules	ru_RU
dc.type	Статьи в зарубежных журналах и сборниках	ru_RU