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Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F03%3A00009077%21RIV%2F2004%2FMSM%2F143104%2FN
rdf:type
skos:Concept n16:Vysledek
dcterms: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 flexible and 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 computer program NOESIM 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 flexible and 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 computer program NOESIM
dcterms:title
A Computer Program for the Simulation of the NOE Effect in NMR Spectroscopy, and Its Implementation into the CICADA Conformational Search Program A Computer Program for the Simulation of the NOE Effect in NMR Spectroscopy, and Its Implementation into the CICADA Conformational Search Program
skos:prefLabel
A Computer Program for the Simulation of the NOE Effect in NMR Spectroscopy, and Its Implementation into the CICADA Conformational Search Program A Computer Program for the Simulation of the NOE Effect in NMR Spectroscopy, and Its Implementation into the CICADA Conformational Search Program
skos:notation
RIV/00216224:14310/03:00009077!RIV/2004/MSM/143104/N
n3:strany
55-69
n3:aktivita
n18:P
n3:aktivity
P(LN00A016)
n3:cisloPeriodika
2
n3:dodaniDat
n6:2004
n3:domaciTvurceVysledku
n13:4347374 n13:9309616
n3:druhVysledku
n5:J
n3:duvernostUdaju
n15:S
n3:entitaPredkladatele
n14:predkladatel
n3:idSjednocenehoVysledku
596835
n3:idVysledku
RIV/00216224:14310/03:00009077
n3:jazykVysledku
n12:eng
n3:klicovaSlova
Nuclear Overhauser Enhancement, Computer simulation, molecular mechanics, dingle coordinate driving method
n3:klicoveSlovo
n4:Computer%20simulation n4:dingle%20coordinate%20driving%20method n4:Nuclear%20Overhauser%20Enhancement n4:molecular%20mechanics
n3:kodStatuVydavatele
CZ - Česká republika
n3:kontrolniKodProRIV
[C53C17B4FB70]
n3:nazevZdroje
Internet Electronic Journal of Molecular Design
n3:obor
n10:CF
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
3
n3:pocetUcastnikuAkce
0
n3:pocetZahranicnichUcastnikuAkce
0
n3:projekt
n11:LN00A016
n3:rokUplatneniVysledku
n6:2003
n3:svazekPeriodika
2
n3:tvurceVysledku
Koča, Jaroslav Kříž, Zdeněk Carlsen, Per H. J.
s:issn
1538-6414
s:numberOfPages
15
n17:organizacniJednotka
14310