. "Studies of structure and dynamics of Nucleic acids (NA) and their relationship to biologiocal functions of NA represents key task of contemporary science. NA three-dimensional structure and dynamics will be investigated by advanced computational methods combined with X-ray and NMR analyses. The aim is to substantially improve the quality of structure refinement procedures, by predicting the structural and dynamical characteristics of the NA molecular fragments which are essential for reliable refinement. Biologicaly relevant structural motifs will be extracted from X-ray crystallography data and analyzed using state of the art quantum chemical and molecular dynamics calculations. Emphasis will be put on dynamics of the selected NA structural moieties (e.g., out-of-plane vibrations of the atoms involved in NA bases) by calculating their nonharmonic vibrational wave functions. The force-field utilized in the refinements will be re-parametrized accordingly. The wave functions will in turn be"@en . . . "http://www.isvav.cz/projectDetail.do?rowId=GA203/05/0388"^^ . . . . . . "Konforma\u010Dn\u00ED dynamika nukleov\u00FDch kyselin" . . "DNA" . . "30"^^ . . "30"^^ . "Conformational dynamics of nucleic acids"@en . "Studium struktury a dynamiky nukleov\u00FDch kyselin (NK) a jejich vztah k biologick\u00FDm funkc\u00EDm NK p\u0159edstavuje kl\u00ED\u010Dov\u00E9 t\u00E9ma sou\u010Dasn\u00E9 v\u011Bdy. Struktura a dynamika NK budou zkoum\u00E1ny u\u017Eit\u00EDm modern\u00EDch v\u00FDpo\u010Detn\u00EDch metod v kombinaci s krystalografickou a NMR anal\u00FDzou.C\u00EDlem projektu je z\u00E1sadn\u00EDm zp\u016Fsobem zlep\u0161it kvalitu procedury strukturn\u00ED rafinace molekulov\u00FDch fragment\u016F NK v\u00FDpo\u010Dtem jejich strukturn\u00EDch a dynamick\u00FDch parametr\u016F. Biologicky relevantn\u00ED strukturn\u00ED motivy budou vybr\u00E1ny z p\u0159\u00EDslu\u0161n\u00FDch krystalografick\u00FDch dat ad\u00E1le analyzov\u00E1ny u\u017Eit\u00EDm metod kvantov\u00E9 chemie a molekulov\u00E9 dynamiky. D\u016Fraz bude kladen na dynamick\u00E9 chov\u00E1n\u00ED vybran\u00FDch fragment\u016F strukturn\u00EDch motiv\u016F NK (nap\u0159\u00EDklad mimorovinn\u00FD pohyb atom\u016F b\u00E1z\u00ED nukleov\u00FDch kyselin) v\u00FDpo\u010Dtem p\u0159\u00EDslu\u0161n\u00E9 neharmonick\u00E9 vibra\u010Dn\u00ED vlnov\u00E9 funkce. Silov\u00E9 pole u\u017Eit\u00E9 pro rafinace biomolekul\u00E1rn\u00EDch struktur bude p\u0159\u00EDslu\u0161n\u011B reparamatrizov\u00E1no. Vibra\u010Dn\u00ED vlnov\u00E1 funkce bude pou\u017Eita ke st\u0159edov\u00E1n\u00ED povrch\u016F parametr\u016F NMR (posun, spin-spinov\u00E1 \u0161tep\u00EDc\u00ED konstanta,CSA). Zpr\u016Fm\u011Brovan\u00E9 NMR parametry" . . "2007-12-31+01:00"^^ . . . . " NMR" . " X-ray" . . "2008-12-16+01:00"^^ . " RNA" . . " force field" . . "0"^^ . "GA203/05/0388" . "1"^^ . . . "2"^^ . "2005-01-01+01:00"^^ . "Rozsah teoretick\u00FDch metod aplikovan\u00FDch p\u0159i \u0159e\u0161en\u00ED zahrnuj\u00EDc\u00ED metody v\u00FDpo\u010Detn\u00ED kvantov\u00E9 chemie a molekulov\u00E9 dynamiky, modelov\u00E1n\u00ED parametr\u016F NMR spekter a strukturn\u00ED X-ray datab\u00E1zov\u00E9 studie, umo\u017Enil komplexn\u00ED v\u00FDzkum \u0159e\u0161en\u00E9 problematiky v souladu s n\u00E1vrhem p"@cs . "DNA; RNA; X-ray; NMR; force field; computer modeling"@en . "Applied theoretical methods including the calculation methods of quantum chemistry and molecular dynamics, the theoretical modelling of NMR spectroscopy parameters and the structural X-ray database studies allowed for complex research of the problematics"@en . "2007-05-02+02:00"^^ .