"Aims of the project were accomplished. Influence of solvent on tautomeric equilibrium of base pairs was clarified, method for assignment of vibration frequencies was developed and interactions of DNA chips with surface and fluorescent dyes were modeled."@en . . . . "2008-01-01+01:00"^^ . " hydration" . "2012-02-29+01:00"^^ . . "http://www.isvav.cz/projectDetail.do?rowId=IAA400550808"^^ . . "nucleic acids; amino acids; hydration; solvation; ions; conformation; ab initio calculations"@en . "IAA400550808" . "Struktura biomolekul je z\u00E1visl\u00E1 na cel\u00E9 \u0159ad\u011B interakc\u00ED. Z nekovalentn\u00EDch interakc\u00ED krom\u011B vod\u00EDkov\u00FDch vazeb a patrov\u00FDch sil m\u00E1 na stabilitu biopolymer\u016F vliv okoln\u00ED prost\u0159ed\u00ED, v kter\u00E9m se tyto molekuly nach\u00E1zej\u00ED. Konformace a stabilita aminokyselin a slo\u017Eek nukleov\u00FDch kyselin v p\u0159\u00EDtomnosti vody a iont\u016F bude studov\u00E1na jak metodami molekulov\u00E9 dynamiky a mechaniky, tak predev\u0161\u00EDm na ab initio \u00FArovni metodami, kter\u00E9 korektn\u011B popisuj\u00ED v\u0161echny slo\u017Eky interak\u010Dn\u00ED energie uveden\u00FDch komplex\u016F. Po podrobn\u00E9m prozkoum\u00E1n\u00ED povrch\u016F potenci\u00E1ln\u00ED a voln\u00E9 energie komplex\u016F s pou\u017Eit\u00EDm \u010Dasov\u011B m\u00E9n\u011B n\u00E1ro\u010Dn\u00FDch metod budou pro nejstabiln\u011Bj\u0161\u00ED struktury spo\u010Dteny p\u0159esn\u00E9 hodnoty interak\u010Dn\u00EDch energi\u00ED na kvalitativn\u011B vy\u0161\u0161\u00ED \u00FArovni. Pro tyto struktury budou rovn\u011B\u017E vypo\u010Dtena IR spektra, kter\u00E1 budou pou\u017Eita pro interpretaci experiment\u00E1ln\u00EDch dat." . " ions" . "2012-12-31+01:00"^^ . "Hydration and solvation of building blocks of biopolymers"@en . "2014-02-12+01:00"^^ . "Hydratace a solvatace stavebn\u00EDch jednotek biopolymer\u016F" . . . "9"^^ . . " solvation" . "9"^^ . "C\u00EDle projektu se poda\u0159ilo naplnit. Byl objasn\u011Bn vlivu solventu na tautomern\u00ED rovnov\u00E1hu p\u00E1r\u016F b\u00E1z\u00ED, vyvinuta metoda pro neempirick\u00E9 p\u0159i\u0159azov\u00E1n\u00ED charakteristick\u00FDch vibracn\u00EDch frekvenc\u00ED a byly modelov\u00E1ny interakce DNA \u010Dip\u016F s nabit\u00FDm povrchem a fluorofory."@cs . "Non-covalent interactions are very important for structure and dynamics of biomolecules (DNA, proteins). Between these interactions besides H-bonded and stacked interactions between the bases in nucleic acids and amino acids in proteins the environment - water molecules and ions - plays a very important role. The complexes amino acids, short peptides of nucleosides and nucleotides an their pairs with water and ions will be characterized by classical molecular dynamics, mechanics and mainly by the ab initio quantum chemical approaches. After detailed exploration of conformational landscapes of complexes using cheaper methods, the most stable structures will be studied at ab initio level. Geometries (inluding binding sites for water and ions) and exact values of interaction energies will be obtained and the calculated IR spectra will serve for an interpretation of experimental results."@en . "nucleic acids" . . . " conformation" . . . "0"^^ . . . "1"^^ . . " amino acids" . . . . "0"^^ .