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

- RUS
- 中文
- ES

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

Form of presentation

Articles in international journals and collections

Year of publication

2016

��

��

Authors, employees of KFU

Efimov Sergey Vladimirovich, author

Klochkov Vladimir Vasilevich, author

Khodov Ilya Anatolevich, author

Other authors

Berger Stefan -, author

Kiselev Mikhail Grigorevich, author

Ratkova Ekaterina Leonidovna, author

Bibliographic description in the original language

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

Annotation

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.

Keywords

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

The name of the journal

JOURNAL OF MOLECULAR STRUCTURE

URL

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

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=120416&p_lang=2

Full metadata record

Field DC	Value	Language
dc.contributor.author	Efimov Sergey Vladimirovich	ru_RU
dc.contributor.author	Klochkov Vladimir Vasilevich	ru_RU
dc.contributor.author	Khodov Ilya Anatolevich	ru_RU
dc.contributor.author	Berger Stefan -	ru_RU
dc.contributor.author	Kiselev Mikhail Grigorevich	ru_RU
dc.contributor.author	Ratkova Ekaterina Leonidovna	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/eng/?p_id=120416&p_lang=2	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	Articles in international journals and collections	ru_RU