A Computer Program for the Simulation of the NOE Effect in NMR Spectroscopy, and Its Implementation into the CICADA Conformational Search Program

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F03%3A00009077" target="_blank" >RIV/00216224:14310/03:00009077 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

A Computer Program for the Simulation of the NOE Effect in NMR Spectroscopy, and Its Implemetation into the CICADA Conformational Search Program

Popis výsledku v původním jazyce

Motivation. Three dimensional structure plays increasing role in the design of molecules with predefined features. Therefore, further development of methods that give 3 D information is necessary. Many molecules of interest are conformationally flexibleand difficulties with interpretation of experimental (for example, Nuclear Magnetic Resonance) data may occur. Computational methods are promising tools that can assist to eliminate the above problems. To begin with, however, computational methods and computer programs must be developed that are able to reproduce data for conformationally rigid molecules. Method. The previously developed computer program CICADA was used to describe conformational Potential Energy Surfaces (PESs) of selected molecules. The conformational flexibility of these molecules was deduced from the PESs. Equations describing the NMR technique termed Nuclear Overhauser Enhancement (NOE) were used to characterize NOE for different conformations. Results. The compute

Název v anglickém jazyce

A Computer Program for the Simulation of the NOE Effect in NMR Spectroscopy, and Its Implemetation into the CICADA Conformational Search Program

Popis výsledku anglicky

Motivation. Three dimensional structure plays increasing role in the design of molecules with predefined features. Therefore, further development of methods that give 3 D information is necessary. Many molecules of interest are conformationally flexibleand difficulties with interpretation of experimental (for example, Nuclear Magnetic Resonance) data may occur. Computational methods are promising tools that can assist to eliminate the above problems. To begin with, however, computational methods and computer programs must be developed that are able to reproduce data for conformationally rigid molecules. Method. The previously developed computer program CICADA was used to describe conformational Potential Energy Surfaces (PESs) of selected molecules. The conformational flexibility of these molecules was deduced from the PESs. Equations describing the NMR technique termed Nuclear Overhauser Enhancement (NOE) were used to characterize NOE for different conformations. Results. The compute

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LN00A016" target="_blank" >LN00A016: BIOMOLEKULÁRNÍ CENTRUM</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2003

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Internet Electronic Journal of Molecular Design

ISSN

1538-6414

e-ISSN

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Svazek periodika

2

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

CZ - Česká republika

Počet stran výsledku

15

Strana od-do

55-69

Kód UT WoS článku

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EID výsledku v databázi Scopus

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