" vibrational" . . "The main result is advanced theoretical analysis of vibrational spectra of selected molecules. The results, adequately described in the closing summary, bring about a progress in the interpretation of vibrational spectra. The output is seven original articles with multiple dedications in IF journals. Failure to comply with the rules of the grant or disbursement of funds were not identified."@en . "2012-12-31+01:00"^^ . "Development of precise molecular mechanic force fields for vibrational spectroscopy"@en . "Hlavn\u00EDm v\u00FDsledkem projektu jsou pokro\u010Dil\u00E9 teoretick\u00E9 anal\u00FDzy vibra\u010Dn\u00EDch spekter vybran\u00FDch molekul. V\u00FDsledky, adekv\u00E1tn\u011B popsan\u00E9 v z\u00E1v\u011Bre\u010Dn\u00E9 kart\u011B, p\u0159edstavuj\u00ED pokrok v interpretaci vibra\u010Dn\u00EDch spekter. V\u00FDstupem je sedm p\u016Fvodn\u00EDch \u010Dl\u00E1nk\u016F v IF \u010Dasopisech s n\u00E1sobn\u00FDmi dedikacemi. Nedostatky v dodr\u017Eov\u00E1n\u00ED grantov\u00FDch pravidel nebo v \u010Derp\u00E1n\u00ED finan\u010Dn\u00EDch prost\u0159edk\u016F nebyly zji\u0161t\u011Bn\u00E9."@cs . . "2014-01-27+01:00"^^ . "2012-03-30+02:00"^^ . "Dynamick\u00E9 studie makromolekul za pou\u017Eit\u00ED molekulov\u011B-mechanick\u00FDch silov\u00FDch pol\u00ED jsou hlavn\u00EDm n\u00E1strojem pro teoretick\u00E9 modelov\u00E1n\u00ED biochemick\u00FDch d\u011Bj\u016F. U protein\u016F nap\u0159. umo\u017E\u0148uj\u00ED pochopit jejich denaturaci, re-folding, \u010Di vazbu ligand\u016F. Existuj\u00EDc\u00ED silov\u00E1 pole se li\u0161\u00ED kvalitou, slo\u017Eitost\u00ED a pou\u017Eitelnost\u00ED na konkr\u00E9tn\u00ED typy molekul (proteiny, nukleov\u00E9 kyseliny apod.). P\u0159itom parametrizace pol\u00ED je \u010Dasto jen p\u0159ibli\u017En\u00E1 a z\u00E1visl\u00E1 na referen\u010Dn\u00ED datech. Proto v\u00A0projektu navrhujeme pou\u017E\u00EDt pokro\u010Dil\u00E9 metody vibra\u010Dn\u00ED spektroskopie jako relativn\u011B snadno dostupn\u00FD standard. Spektra poskytuj\u00ED cenn\u00E9 informace o struktu\u0159e, flexibilit\u011B, dynamick\u00E9m chov\u00E1n\u00ED l\u00E1tek, jejich afinit\u011B k okol\u00ED, \u010Di elektrostatick\u00E9m chov\u00E1n\u00ED jednotliv\u00FDch \u010D\u00E1st\u00ED molekuly. V\u00A0projektu budeme rozv\u00EDjet origin\u00E1ln\u00ED metody zejm\u00E9na pro anal\u00FDzu polarizovan\u00FDch (opticky aktivn\u00EDch) spekter. Kombinac\u00ED kvantov\u00FDch a molekulov\u011B-dynamick\u00FDch v\u00FDpo\u010Dt\u016F, a spektr\u00E1ln\u00EDch dat tak z\u00EDsk\u00E1me n\u00E1stroj k\u00A0nov\u00FDm aplikac\u00EDm zahrnuj\u00EDc\u00EDm zejm\u00E9na flexibiln\u00ED l\u00E1tky a vyu\u017E\u00EDvaj\u00EDc\u00ED dynamiky, solvataci a komplexa\u010Dn\u00ED aktivitu molekul." . . . . "10"^^ . . "10"^^ . "2010-01-01+01:00"^^ . "V\u00FDvoj p\u0159esn\u00FDch molekulov\u011B-mechanick\u00FDch silov\u00FDch pol\u00ED pro vibra\u010Dn\u00ED spektroskopii" . . "molecular; dynamics; vibrational; spectroscopy; force; field; ab; initio"@en . . . . "0"^^ . "molecular" . . "1"^^ . . " spectroscopy" . . " ab" . "0"^^ . "GPP208/10/P356" . . "Dynamical studies of macromolecules using molecular dynamics force fields became principle tools in theoretical modeling of biochemical processes. For proteins, for example, such methods revealed many interesting aspects concerning their denaturation, re-folding, and ligand binding. Available force fields differ in quality, complexity, and variety of systems which they can be used for (proteins, nucleic acids etc.). However, the force field parametrizations are often inaccurate and dependent on the reference data. In this project, we propose to utilize advanced methods of vibrational spectroscopy as relatively easily accessible reference data. The spectra provide precious information about structure, flexibility, dynamical behavior, or the affinity to the environment and ligands. We will expand or develop original methods, especially for polarized (optical active) spectral analyses. The combination of the quantum and molecular-dynamics calculations, and the accurate spectroscopic data will provide a powerful instrument for new applications, especially those including flexible biologically relevant compounds, their dynamics and reactivity."@en . . " field" . . . . " force" . " dynamics" . "http://www.isvav.cz/projectDetail.do?rowId=GPP208/10/P356"^^ .