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

0087242 - ÚOCHB 2008 RIV US eng J - Journal Article
Šebek, Jiří - Gyurcsik, B. - Šebestík, Jaroslav - Kejík, Z. - Bednárová, Lucie - Bouř, Petr
Interpretation of synchrotron radiation circular dichroism spectra of anionic, cationic, and zwitterionic dialanine forms.
[Interpretace SRCD spekter aniontu, kationtu a zwitteriontu dialaninu.]
Journal of Physical Chemistry A. Roč. 111, č. 14 (2007), s. 2750-2760. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA203/06/0420; GA AV ČR IAA400550702
Institutional research plan: CEZ:AV0Z40550506
Keywords : synchrotron radiation * circular dichroism * TD DFT
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.918, year: 2007

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.

SRCD spectra aniontu, kationtu a zwitteriontu dialaninu ve vodných roztocích byla změřena a interpetována pomocí MD a ab initio výpočtů. TDDFT metoda vyla použita pro výpočet elektronových excitovaných stavů.
Permanent Link: http://hdl.handle.net/11104/0004180