About: Computed and experimental chemical shift parameters for rigid and flexible YAF peptides in the solid state

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Description	DFT methods were employed to compute the 13C NMR chemical shift tensor (CST) parameters for crystals of YAF peptides (Tyr-Ala-Phe) with different stereochemistry for the Ala residue. Tyr-D-Ala-Phe 1 crystallizes in the C2 space group while Tyr- L-Ala-Phe crystallizes in either the P21212 space group (2a) or the P65 space group (2b). PISEMA MAS measurements for samples with a natural abundance of 1H and 13C nuclei and 2H QUADECHO experiments for samples with deuterium labeled aromatic rings were used to analyze the geometry and time scale of the molecular motion. The theoretical values of the CST were obtained for isolated molecules (IM) and clusters employing the ONIOM approach. The experimental 13C δii parameters for all of the samples were measured via a 2D PASS sequence. We show that the quality of the 13C σii/13C δii correlations, when properly interpreted, can be a source of important information about local molecular motions. DFT methods were employed to compute the 13C NMR chemical shift tensor (CST) parameters for crystals of YAF peptides (Tyr-Ala-Phe) with different stereochemistry for the Ala residue. Tyr-D-Ala-Phe 1 crystallizes in the C2 space group while Tyr- L-Ala-Phe crystallizes in either the P21212 space group (2a) or the P65 space group (2b). PISEMA MAS measurements for samples with a natural abundance of 1H and 13C nuclei and 2H QUADECHO experiments for samples with deuterium labeled aromatic rings were used to analyze the geometry and time scale of the molecular motion. The theoretical values of the CST were obtained for isolated molecules (IM) and clusters employing the ONIOM approach. The experimental 13C δii parameters for all of the samples were measured via a 2D PASS sequence. We show that the quality of the 13C σii/13C δii correlations, when properly interpreted, can be a source of important information about local molecular motions. (en)
Title	Computed and experimental chemical shift parameters for rigid and flexible YAF peptides in the solid state Computed and experimental chemical shift parameters for rigid and flexible YAF peptides in the solid state (en)
skos:prefLabel	Computed and experimental chemical shift parameters for rigid and flexible YAF peptides in the solid state Computed and experimental chemical shift parameters for rigid and flexible YAF peptides in the solid state (en)
skos:notation	RIV/61389013:_____/12:00374912!RIV12-AV0-61389013
http://linked.open...avai/predkladatel	Ústav makromolekulární chemie AV ČR, v. v. i.
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(2B08021), Z(AV0Z40500505)
http://linked.open...iv/cisloPeriodika	6
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Czernek, Jiří
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav makromolekulární chemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	128302
http://linked.open...ai/riv/idVysledku	RIV/61389013:_____/12:00374912
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	NMR; CST; DFT (en)
http://linked.open.../riv/klicoveSlovo	CST NMR DFT
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[31E28C7825AF]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry B
http://linked.open...in/vavai/riv/obor	CB
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	NMR crystallography of active pharmaceuticals ingredients for industrial applications
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	116
http://linked.open...iv/tvurceVysledku	Czernek, Jiří Pawlak, T. Potrzebowski, M. J. Ciesielski, W. Trzeciak-Karlikowska, K.
http://linked.open...ain/vavai/riv/wos	000300274900027
http://linked.open...n/vavai/riv/zamer	Progresivní makromolekulární materiály a supramolekulární systémy: syntéza a studium vlastností, jevů a možností využití pro speciální aplikace a moderní technologie
issn	1520-6106
number of pages	10 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/jp2111567
is http://linked.open...avai/riv/vysledek of	Computed and experimental chemical shift parameters for rigid and flexible YAF peptides in the solid state

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