About: Quasiplanarity of the peptide bond

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. (cs) 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. (en)
Title	Quasiplanarity of the peptide bond Kvaziplanarita peptidové vazby (cs) Quasiplanarity of the peptide bond (en)
skos:prefLabel	Quasiplanarity of the peptide bond Kvaziplanarita peptidové vazby (cs) Quasiplanarity of the peptide bond (en)
skos:notation	RIV/61388963:_____/08:00315508!RIV09-AV0-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/06/0420), P(GA203/06/1727), P(IAA400550702), P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	4
http://linked.open...vai/riv/dodaniDat	2009
http://linked.open...aciTvurceVysledku	Chalupský, Jakub Vondrášek, Jiří Špirko, Vladimír
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 organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	391286
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/08:00315508
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	coupled-cluster singles; gas electron-diffraction; alanyl-L-alanine; molecular structure; microwawe spectrum (en)
http://linked.open.../riv/klicoveSlovo	molecular structure alanyl-L-alanine coupled-cluster singles gas electron-diffraction microwawe spectrum
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[AA6C88A9AF92]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry A
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Conformational reorganizations in complex molecular systems Center for biomolecules and complex molecular systems Spectroscopic and theoretical methods for non-covalent molecular interactions Experimental and computational analysis of hydrophobic clusters in thermophilic proteins
http://linked.open...UplatneniVysledku	2008
http://linked.open...v/svazekPeriodika	112
http://linked.open...iv/tvurceVysledku	Vondrášek, Jiří Špirko, Vladimír Chalupský, Jakub
http://linked.open...ain/vavai/riv/wos	000252618700015
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	1089-5639
number of pages	7 (xsd:int)

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