"This project integrates calculation methods of quantum chemistry with experimental methods of molecular spectroscopy for solving the structural descriptors and dynamic features that characterise nature of solvated biologically important molecules. Main focus will be paid to the complexes of metals and metal cations with fragments of nucleic acids and short model peptides. The research will be focused on structural behaviour of molecular spectroscopy parameters, NMR, VCD and Raman that will be confronted with experiment with the following goals: a) detected structural motifs of metal complexes via change of spectroscopy parameters, b) to gain insight into the correspondence of spectroscopy parameters and local molecular structure, c) study relevance and applicability of investigated %22spectroscopy probes%22, d) study impact of metal specificity, effect of hydration/solvation on local properties of studied complexes." . " metal" . "Tento projekt slu\u010Duje teoretick\u00E9 metody v\u00FDpo\u010Detn\u00ED chemie s metodami experiment\u00E1ln\u00ED molekulov\u00E9 spektroskopie, kter\u00E9 budou aplikov\u00E1ny pro \u0159e\u0161en\u00ED strukturn\u00EDch a dynamick\u00FDch parametr\u016F solvatovan\u00FDch biologicky v\u00FDznamn\u00FDch molekul, komplex\u016F kov\u016F a kovov\u00FDch kationt\u016F s fragmenty nukleov\u00FDch kyselin a kr\u00E1tk\u00FDch modelov\u00FDch peptid\u016F. Parametry molekulov\u00E9 spektroskopie NMR, VCD a Raman budou konfrontov\u00E1ny s experimentem, c\u00EDle projektu jsou n\u00E1sleduj\u00EDc\u00ED: a) detekce strukturn\u00EDch motiv\u016F na z\u00E1klad\u011B zm\u011Bny spektroskopick\u00FDch parametr\u016F, b) v\u00FDpo\u010Dty z\u00E1vislosti vybran\u00FDch spektroskopick\u00FDch parametr\u016F na lok\u00E1ln\u00ED struktu\u0159e, c) kritick\u00E9 zhodnocen\u00ED aplikovatelnosti t\u011Bchto %22spektroskopick\u00FDch sond%22, d) studium specificity kov\u016F v dan\u00E9m vazebn\u00E9m motivu a jejich vliv na vlastnosti studovan\u00FDch komplex\u016F."@en . " Raman" . "IAA400550701" . . . "RNA" . . " NMR" . " DNA" . "Bylo prok\u00E1z\u00E1no, ze NMR parametry ur\u010Duj\u00EDc\u00ED strukturu p\u00E1te\u0159e nukleov\u00FDch kyselin z\u00E1vis\u00ED na pH a koordinaci kovov\u00FDch iont\u016F. Popis hyperkonjugace p\u00E1te\u0159e vy\u017Eaduje dynamickou elektronovou korelaci. V\u00FDpo\u010Dty rutheniov\u00FDch komplex\u016F poskytly mechanismus substitu\u010Dn\u00EDch"@cs . . "Struktura a dynamika v komplexech solvatovan\u00FDch biomolekul"@en . "2010-06-08+02:00"^^ . . . "1"^^ . . " solvation" . "3"^^ . . . "0"^^ . " VCD" . "RNA; DNA; solvation; ion; metal; NMR; VCD; Raman; spektroskopie"@en . . " ion" . . "http://www.isvav.cz/projectDetail.do?rowId=IAA400550701"^^ . . . . "2009-12-31+01:00"^^ . . "Structure and dynamics in complexes of solvated biomolecules" . "NMR parameters determining structure of nucleic acid backbone depends on pH and metal ion coordination. Modeling hyper conjugation in the backbone requires the dynamic el. correlation. Mechanism of reactions in the ruthenium complexes was elucidated."@en . . . "2007-01-01+01:00"^^ . . "2009-04-28+02:00"^^ . "28"^^ . "28"^^ .