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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F08%3A00315508%21RIV09-AV0-61388963
rdf:type
n17:Vysledek skos:Concept
dcterms:description
The vibrational motions of the model peptide unit represented by the main-chain carbonyl carbon, oxygen, nitrogen, and amide hydrogen are analyzed quantum-mechanically using formamide, cis-N-methylformamide, trans-N-methylformamide, NN-dimethylformamide, L-alanyl-L-alanine, and N-benzoylphenylalanine as dynamical models. Importantly, the simplest dynamical (one-dimensional) problem based on the separation of the amide out-of-plane motion from the rest of the peptide unit motions allows for a physically correct description of the effective %22ground state%22 molecular geometry of all studied systems. The vibrational motions of the model peptide unit represented by the main-chain carbonyl carbon, oxygen, nitrogen, and amide hydrogen are analyzed quantum-mechanically using formamide, cis-N-methylformamide, trans-N-methylformamide, NN-dimethylformamide, L-alanyl-L-alanine, and N-benzoylphenylalanine as dynamical models. Importantly, the simplest dynamical (one-dimensional) problem based on the separation of the amide out-of-plane motion from the rest of the peptide unit motions allows for a physically correct description of the effective %22ground state%22 molecular geometry of all studied systems. Vibrační pohyby modelu peptidové vazby reprezentované atomy hlavního řetězce C,N,O a H byly analyzovány metodami kvantové výpočetní chemie na dynamických modelových systémech jako je formamid, cis-N-methylformamid, trans-N-methylformamid, NN-dimethylformamid, L-alanyl-L-alanine a N-benzoylphenylalanin . Nejjednoduší dynamický (jednodimensionální) problem založený na separatovatelnosti amidové out-of-plane vibrace od zbytku peptide dovoluje fyzikálně koretní popis efektivního základního stavu molekulární geometrie studovaného system.
dcterms:title
Quasiplanarity of the peptide bond Quasiplanarity of the peptide bond Kvaziplanarita peptidové vazby
skos:prefLabel
Kvaziplanarita peptidové vazby Quasiplanarity of the peptide bond Quasiplanarity of the peptide bond
skos:notation
RIV/61388963:_____/08:00315508!RIV09-AV0-61388963
n3:aktivita
n15:Z n15:P
n3:aktivity
P(GA203/06/0420), P(GA203/06/1727), P(IAA400550702), P(LC512), Z(AV0Z40550506)
n3:cisloPeriodika
4
n3:dodaniDat
n8:2009
n3:domaciTvurceVysledku
n16:5865875 n16:3215067 n16:7358946
n3:druhVysledku
n7:J
n3:duvernostUdaju
n12:S
n3:entitaPredkladatele
n11:predkladatel
n3:idSjednocenehoVysledku
391286
n3:idVysledku
RIV/61388963:_____/08:00315508
n3:jazykVysledku
n18:eng
n3:klicovaSlova
coupled-cluster singles; gas electron-diffraction; alanyl-L-alanine; molecular structure; microwawe spectrum
n3:klicoveSlovo
n13:molecular%20structure n13:gas%20electron-diffraction n13:microwawe%20spectrum n13:alanyl-L-alanine n13:coupled-cluster%20singles
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[AA6C88A9AF92]
n3:nazevZdroje
Journal of Physical Chemistry A
n3:obor
n6:CF
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
3
n3:projekt
n4:GA203%2F06%2F0420 n4:GA203%2F06%2F1727 n4:IAA400550702 n4:LC512
n3:rokUplatneniVysledku
n8:2008
n3:svazekPeriodika
112
n3:tvurceVysledku
Špirko, Vladimír Chalupský, Jakub Vondrášek, Jiří
n3:wos
000252618700015
n3:zamer
n5:AV0Z40550506
s:issn
1089-5639
s:numberOfPages
7