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Interpretation of synchrotron radiation circular dichroism spectra of anionic, cationic, and zwitterionic dialanine forms

SYSNO ASEP	0087242
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Ostatní články
Title	Interpretation of synchrotron radiation circular dichroism spectra of anionic, cationic, and zwitterionic dialanine forms
Title	Interpretace SRCD spekter aniontu, kationtu a zwitteriontu dialaninu
Author(s)	Šebek, Jiří (UOCHB-X) Gyurcsik, B. (HU) Šebestík, Jaroslav (UOCHB-X)_{RID, ORCID} Kejík, Z. (CZ) Bednárová, Lucie (UOCHB-X)_{RID, ORCID} Bouř, Petr (UOCHB-X)_{RID, ORCID}
Source Title	Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639 Roč. 111, č. 14 (2007), s. 2750-2760
Number of pages	11 s.
Language	eng - English
Country	US - United States
Keywords	synchrotron radiation ; circular dichroism ; TD DFT
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	GA203/06/0420 GA ČR - Czech Science Foundation (CSF)
	IAA400550702 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
DOI	10.1021/jp068811y
Annotation	Electronic absorption and synchrotron radiation circular dichroism (SRCD) spectra of the anionic, cationic, and zwitterionic forms of L-alanyl-L-alanine (AA) in aqueous solutions were measured and interpreted by molecular dynamics (MD) and ab initio computations. Time-dependent density functional theory (TD DFT) was applied to predict the electronic excited states.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2008

Number of the records: 1