. . . . . . "Projekt je zam\u011B\u0159en na teoretick\u00E9 modelov\u00E1n\u00ED \u00FA\u010Dinku ionizuj\u00EDc\u00EDho z\u00E1\u0159en\u00ED (IZ) na komplexy DNA s r\u016Fzn\u00FDmi ligandy (interkal\u00E1tory, ligandy v mal\u00E9 a velk\u00E9 r\u00FDze). Navrhovan\u00FD p\u0159\u00EDstup vyu\u017E\u00EDv\u00E1 d\u0159\u00EDve vytvo\u0159en\u00FD teoretick\u00FD model, kter\u00FD simuluje \u00FA\u010Dinek voln\u00FDch radik\u00E1l\u016F vznikl\u00FDch radiol\u00FDzou prost\u0159ed\u00ED obklopuj\u00EDc\u00EDho studovanou DNA. Model je zalo\u017Een na simula\u010Dn\u00ED metod\u011B Monte Carlo (simulace vzniku a difuse radik\u00E1l\u016F) a teorii Smoluchowsk\u00E9ho (chemick\u00E9 reakce radik\u00E1l\u016F s DNA a ligandy). T\u0159\u00EDdimension\u00E1ln\u00ED atomick\u00E9 struktury komplex\u016F DNA-ligand pou\u017E\u00EDvan\u00E9 v simulac\u00EDch budou z\u00EDsk\u00E1ny bu\u010Fto z databank (PDB, NDB) a nebo budou ur\u010Deny molekul\u00E1rn\u00EDm modelov\u00E1n\u00EDm pomoc\u00ED minimalizace energie studovan\u00FDch komplex\u016F (program SYBYL). Pravd\u011Bpodobnosti reakc\u00ED radik\u00E1l\u016F s rea\u010Dn\u00EDmi m\u00EDsty DNA a ligand\u016F budou porovn\u00E1v\u00E1ny s parametry struktury komplex\u016F a dostupn\u00FDmi experiment\u00E1ln\u00EDmi daty. V\u00FDsledky budou analyzov\u00E1ny s ohledem na v\u00FDt\u011B\u017Eky a z\u00E1va\u017Enost po\u0161kozen\u00ED DNA zp\u016Fsoben\u00FDch IZ."@cs . . "0"^^ . . "6"^^ . "0"^^ . "6"^^ . "Vliv ligand\u016F na radia\u010Dn\u011B indukovan\u00E1 po\u0161kozen\u00ED DNA"@cs . "Effects of drugs on radiation induced damages of DNA"@en . . . "The project includes simulation of radiation attack on DNA complexes with ligands interacting by intercalation, minor or major groove binding. The suggested approach applies an original theoretical model which takes into account the effects of free radicals produced by the radioation in DNA surrounding. Our recently developed model is based on Monte Carlo simulation method (simulation of origin and diffusion of radicals) and Smoluchowski theory (chemical reactions of radicals with ligands and DNA).The three-dimensional atomic structures of DNA-ligand complexed used in simulations will be obtained from structure databanks (PDB, NDB) or will be calculated by the energy minimization of studied complexes (software SYBYL). Probabilities of radical attack to the reaction sites of DNA and ligands will be calculated and compared to the structural parameters of complexes. The results will be analyzed in relation to radiation induced DNA damages."@en . "1"^^ . . "282"^^ . "226"^^ .