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

Result code in 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>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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

Czech name

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

Czech description

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

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/LN00A016" target="_blank" >LN00A016: BIOMOLECULAR CENTER</a><br>

Continuities

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

Publication year

2003

Confidentiality

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

Name of the periodical

Internet Electronic Journal of Molecular Design

ISSN

1538-6414

e-ISSN

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Volume of the periodical

2

Issue of the periodical within the volume

2

Country of publishing house

CZ - CZECH REPUBLIC

Number of pages

15

Pages from-to

55-69

UT code for WoS article

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EID of the result in the Scopus database

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