. "2007-12-31+01:00"^^ . " ab initio quantum chemical calculations" . . . "GA203/05/0009" . " molecular dynamics" . "2007-05-02+02:00"^^ . "Nekovalentn\u00ED interakce baz\u00ED nukleov\u00FDch kyselin a jejich vliv na strukturu, energetiku, dynamiku a vlastnosti DNA byly studov\u00E1ny pomoc\u00ED \u0161irok\u00E9ho spektra metod v\u00FDpo\u010Detn\u00ED chemie. P\u00E1rov\u00E9 interakce byly pops\u00E1ny nejp\u0159esn\u011Bj\u0161\u00EDmi metodami kvantov\u00E9 chemie a tento"@cs . . "Struktura a dynamika b\u00E1z\u00ED, p\u00E1r\u016F b\u00E1z\u00ED nukleov\u00FDch kyselin, oligonukleotid\u016F a jejich komplex\u016F s vodou, ionty a l\u00E9\u010Divy" . . "http://www.isvav.cz/projectDetail.do?rowId=GA203/05/0009"^^ . . "0"^^ . . . "Structure and dynamics of DNA nitrogeneous bases, base pairs, oligonucleotides and their complexes with water, ions and drugs"@en . . "1"^^ . "DNA; DNA bases; molecular dynamics; ab initio quantum chemical calculations; solvation"@en . . "1"^^ . "DNA" . . . "Struktura a dynamika nukleov\u00FDch kyselin (NK) je d\u00E1na intermolekul\u00E1rn\u00EDmi interakcemi mezi komponenty NK a elektronov\u00FDmi vlastnostmi b\u00E1z\u00ED nukleov\u00FDch kyselin a cukrfosf\u00E1tov\u00E9 p\u00E1te\u0159e. C\u00EDlem projektu je studium t\u011Bchto vlastnost\u00ED a interakc\u00ED s vyu\u017Eit\u00EDm cel\u00E9 \u0161k\u00E1ly nejmodern\u011Bj\u0161\u00EDch v\u00FDpo\u010Detn\u00EDch technik. Pro studium vlastnost\u00ED izolovan\u00FDch b\u00E1z\u00ED (v\u010Detn\u011B jejich tautomer\u016F), p\u00E1r\u016F b\u00E1z\u00ED v\u00E1zan\u00FDch vod\u00EDkov\u00FDmi vazbami a p\u00E1r\u016F b\u00E1z\u00ED v patrov\u00E9m uspo\u0159\u00E1d\u00E1n\u00ED budou pou\u017Eity metody kvantov\u00E9 chemie na nejvy\u0161\u0161\u00ED mo\u017En\u00E9 dostupn\u00E9 \u00FArovni. Sebelep\u0161\u00ED v\u00FDpo\u010Dty ve vakuu v\u0161ak nemohou poskytnout kompletn\u00ED obraz o chov\u00E1n\u00ED NK in vivo, a tud\u00ED\u017E je nezbytn\u00E9 zahrnout do na\u0161ich studi\u00ED i vliv okoln\u00EDho prost\u0159ed\u00ED. Proto je n\u00E1\u0161 projekt zam\u011B\u0159en rovn\u011B\u017E na studium komplex\u016F NK a jejich komponent s vodou, iontya l\u00E9\u010Divy s vyu\u017Eit\u00EDm jak kvantov\u011B-chemick\u00E9ho, tak klasick\u00E9ho (molekulov\u00E1 dynamika a mechanika) p\u0159\u00EDstupu." . . "Structure and dynamics of nucleic acids are determined by molecular interactions and electronic properties of nucleic acid bases. In-depth analysis of the molecular interactions in nucleic acids will be carried out using a wide range of modern computational techniques. The highest quality quantum chemical approaches will characterise the electronic properties of nucleobases including their tautomeric eqiulibria, hydrogen bonding, base stacking and cation binding. However, the gas phase studiesthemselves are not sufficient to understand the role of molecular interactions in DNA. To achieve this, the role of environment must be properly accounted for. Thus, nucleobases and their complexes will also be studied in polar environment using a variety of classical and quantum chemical approaches. In order to complete the research, molecular dynamics will be used to investigate the role of molecular interactions in DNA oligonucleotides and their complexes with drugs."@en . . "66"^^ . "66"^^ . . "2008-12-16+01:00"^^ . . "Noncovalent interactions of nucleic acid bases and their role to structure, energetics, dynamic and properties of DNA were studied using a variety of state of the art computational methods. Pair interactions were described by accurate quantum chemical pr"@en . . " DNA bases" . . "2005-01-01+01:00"^^ . .