. . "Project devoted to the design of theoretical models and methods of intermolecular interactions in complex molecular systems was completed according to the plan. It provided significant results in methodology and applications, particularly description of weakly bound molecular systems and biomolecular interactions. The results were published in 10 papers in impacted journals and one book chapter."@en . "0"^^ . . . "2010-01-01+01:00"^^ . . "GAP208/10/0725" . . "Intermolecular Interactions in Molecular Solids and Proteins"@en . . . "1"^^ . "Interactions in molecular solids display an intricate balance between dispersion, electrostatic, and exchange forces. This situation is not particularly favorable for the widely used density functional theory (DFT) approaches employing the local density functionals (LDA, GGA). DFT calculations typically fail to describe dispersive (van der Waals) molecular systems. Many examples occur in organic (aromatic) crystals and graphitic nanomaterials with intermolecular \u03C0-\u03C0 interactions. A proper description of the \u03C0-\u03C0 stacking interactions is also essential for many biologically relevant molecules (e.g. DNA, RNA, proteins). Recently, a novel DFT/CC correction scheme has been proposed in our laboratory for precise calculations of weakly bound molecular solids (O. Bludsky et al., J. Chem. Phys., 128, 114102 (2008)). The DFT/CC method was tested for well-studied systems, both from the theoretical and experimental point of view. The main emphasis of this project is to develop theoretical methods for precise description of intermolecular interactions in molecular solids, and, in turn, from an accurate parameterization of the DFT/CC correction scheme obtain valuable information on interactions in proteins."@en . "Fyzik\u00E1ln\u011B korektn\u00ED popis mezimolekulov\u00FDch interakc\u00ED je zcela z\u00E1sadn\u00ED pro pochopen\u00ED struktury a vlastnost\u00ED biologicky relevantn\u00EDch syst\u00E9m\u016F, jako jsou nap\u0159. DNA, RNA a proteiny. Interakce v t\u011Bchto syst\u00E9mech jsou d\u00E1ny jemnou rovnov\u00E1hou disperzn\u00EDch, elektrostatick\u00FDch a v\u00FDm\u011Bnn\u00FDch sil, kterou b\u011B\u017En\u011B pou\u017E\u00EDvan\u00E9 kvantov\u011B chemick\u00E9 metody zalo\u017Een\u00E9 na lok\u00E1ln\u00EDch funkcion\u00E1lech hustot (LDA, GGA metody) nedok\u00E1\u017E\u00ED popsat. \u010Cetn\u00E9 p\u0159\u00EDklady selh\u00E1n\u00ED DFT v\u00FDpo\u010Dt\u016F lze naj\u00EDt v organick\u00FDch (aromatick\u00FDch) krystalech nebo grafitick\u00FDch nanomateri\u00E1lech s intermolekul\u00E1rn\u00EDmi \u03C0-\u03C0 interakcemi. Jedno z mo\u017En\u00FDch \u0159e\u0161en\u00ED v\u00FD\u0161e zm\u00EDn\u011Bn\u00E9ho probl\u00E9mu p\u0159edstavuje DFT/CC korek\u010Dn\u00ED metoda vyvinut\u00E1 na na\u0161em pracovi\u0161ti (O. Bludsk\u00FD et al., J. Chem. Phys., 128, 114102 (2008)). Tato metoda umo\u017E\u0148uje velmi p\u0159esn\u00FD popis \u03C0-\u03C0 interakc\u00ED v molekulov\u00FDch krystalech a byla ji\u017E \u00FAsp\u011B\u0161n\u011B testov\u00E1na na \u0159ad\u011B teoreticky i experiment\u00E1ln\u011B dob\u0159e prostudovan\u00FDch syst\u00E9m\u016F (grafit, benzen, C60). Projekt "Studium mezimolekulov\u00FDch interakc\u00ED v molekulov\u00FDch krystalech a proteinech" bude zam\u011B\u0159en na vyu\u017Eit\u00ED DFT/CC metody pro \u0159adu modelov\u00FDch syst\u00E9m\u016F. V\u00FDsledky t\u011Bchto studi\u00ED budou pot\u00E9 aplikov\u00E1ny pro charakterizaci mezimolekulov\u00FDch interakc\u00ED protein\u016F." . "1"^^ . "2013-06-12+02:00"^^ . . . "intermolecular interactions proteins"@en . . . . "http://www.isvav.cz/projectDetail.do?rowId=GAP208/10/0725"^^ . "11"^^ . . "Studium mezimolekulov\u00FDch interakc\u00ED v molekulov\u00FDch krystalech a proteinech" . . "11"^^ . . "Projekt zab\u00FDvaj\u00EDc\u00ED se v\u00FDvojem teoretick\u00FDch model\u016F a metod mezimolekulov\u00FDch interakc\u00ED v komplexn\u00EDch molekulov\u00FDch syst\u00E9mech byl \u0159e\u0161en v souladu s pl\u00E1nem. Byly dosa\u017Eeny v\u00FDznamn\u00E9 v\u00FDsledky v oblasti metodologick\u00E9 i aplika\u010Dn\u00ED, zejm\u00E9na v popisu slab\u011B v\u00E1zan\u00FDch molekulov\u00FDch syst\u00E9m\u016F a biomolekul\u00E1rn\u00EDch interakc\u00ED. V\u00FDsledky byly shrnuty v 10 publikac\u00EDch v impaktovan\u00FDch \u010Dasopisech a v jedn\u00E9 kapitole v knize."@cs . . . "2014-07-01+02:00"^^ . "2013-12-31+01:00"^^ .