. "Computational study of interactions of organic matter and biomolecules with mineral surfaces"@en . . "natural organic matter" . "GA13-08651S" . . "natural organic matter, biomolecules, amino acids, quartz, rutile, simulation, molecular dynamics, ab initio calculations"@en . "2013-02-01+01:00"^^ . . " quartz" . . " simulation" . "Projekt je zam\u011B\u0159en na po\u010D\u00EDta\u010Dov\u00E9 modelov\u00E1n\u00ED interakc\u00ED organick\u00FDch molekul (p\u0159\u00EDrodn\u00EDch organick\u00FDch hmot, polycyklick\u00FDch aromatick\u00FDch uhlovod\u00EDk\u016F), biomolekul (stavebn\u00EDch blok\u016F DNA) a sm\u011Bs\u00ED rozpou\u0161t\u011Bdel s miner\u00E1ln\u00EDmi povrchy s d\u016Frazem na ekologicky a technologicky d\u016Fle\u017Eit\u00E9 syst\u00E9my. Interakce t\u011Bchto molekul s povrchy tvo\u0159en\u00FDmi k\u0159emenem a rutilem budou studov\u00E1ny pomoc\u00ED molekul\u00E1rn\u00ED mechaniky, molekul\u00E1rn\u00ED dynamiky a ab initio v\u00FDpo\u010Detn\u00EDmi metodami pro r\u016Fzn\u00E9 povrchov\u00E9 hustoty n\u00E1boje povrch\u016F, kter\u00E9 odpov\u00EDdaj\u00ED rozmez\u00ED hodnot pH za podm\u00EDnek experimentu \u010Di v p\u0159\u00EDrodn\u00EDch procesech. Ze simulac\u00ED budou z\u00EDsk\u00E1ny struktury adsorbovan\u00FDch komplex\u016F, termodynamick\u00E9 vlastnosti, tj. interak\u010Dn\u00ED energie, voln\u00E9 energie a adsorp\u010Dn\u00ED izotermy vznikl\u00FDch komplex\u016F a d\u00E1le budou identifikov\u00E1ny nejv\u00FDznamn\u011Bj\u0161\u00ED typy interakc\u00ED v komplexech a vliv jednotliv\u00FDch atom\u016F a funk\u010Dn\u00EDch skupin na jejich stabilitu. V\u00FDsledky na\u0161ich simulac\u00ED budou porovn\u00E1ny s experiment\u00E1ln\u00EDmi daty, a to jak se st\u00E1vaj\u00EDc\u00EDmi, tak s v\u00FDsledky prob\u00EDhaj\u00EDc\u00EDho v\u00FDzkumu na\u0161ich spolupracovn\u00EDk\u016F zab\u00FDvaj\u00EDc\u00EDch se experimenty." . . . . . "Po\u010D\u00EDta\u010Dov\u00E9 modelov\u00E1n\u00ED interakc\u00ED organick\u00E9 hmoty a biomolekul s miner\u00E1ln\u00EDmi povrchy" . "2016-12-31+01:00"^^ . "2014-03-31+02:00"^^ . . "0"^^ . . "4"^^ . . "4"^^ . " molecular dynamics" . "1"^^ . " biomolecules" . " amino acids" . "The project is focused on computer modeling of interactions of organic molecules (natural organic matter, polycyclic aromatic hydrocarbons), biomolecules (DNA building blocks) and binary mixtures of solvents with mineral surfaces applied on environmentally and technologically important systems. Interactions of these molecules with quartz and rutile surfaces will be studied for a set of surface charge densities corresponding to the experimentally or naturally relevant ranges of pH values employing molecular mechanics, molecular dynamics and ab initio techniques. The simulation outputs will provide conformations of the adsorption complexes, thermodynamic properties, i.e. interaction energies, free energies and adsorption isotherms. Leading interactions and roles of participating atoms and groups will be identified in the complexes. Our simulation results will be linked with experimental results, both using existing experimental data as well as carrying out simulations related to ongoing experimental research of our partners."@en . "0"^^ . . . . "2015-04-23+02:00"^^ . . " rutile" . . "http://www.isvav.cz/projectDetail.do?rowId=GA13-08651S"^^ .