0311279 - ÚOCHB 2009 RIV US eng J - Journal Article
Sychrovský, Vladimír - Buděšínský, Miloš - Benda, Ladislav - Špirko, Vladimír - Vokáčová, Zuzana - Šebestík, Jaroslav - Bouř, Petr
Dependence ofthe L-alanyl-L-alanine conformation on molecular charge determined from ab initio computations and NMR spectra.
[Zavislost konformace AlaAla na molekulovém náboji studovaná NMR spektroskopií.]
Journal of Physical Chemistry B. Roč. 112, č. 6 (2008), s. 1796-1805. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR GA203/06/0420; GA ČR GA202/07/0732; GA AV ČR IAA400550702; GA AV ČR IAA400550701; GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : NMR * ab initio * dipeptide
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.189, year: 2008 ; AIS: 1.526, rok: 2008
DOI: https://doi.org/10.1021/jp076557j

Chemical shifts and indirect spin-spin coupling constants of the AA cation, anion, and zwitterion were measured and compared to values obtained by density functional computations for various conformers of the dipeptide.

NMR spektra dipeptidu AA byla srovnana s ab initio vypocty a studovana korelace mezi molekularni strukturou a nabojem.
Permanent Link: http://hdl.handle.net/11104/0004724