. "998"^^ . . "Molecular Dynamics Simulations of Annealed Polyelectrolytes"@en . "1"^^ . "The aim of the project is to study weak polyelectrolytes (PEs) using molecular dynamics (MD) simulations. Weak PEs have peculiar properties and many applications in industry and technology. They are an essential part of biological systems, since most proteins are weak PEs. Unlike strong PEs, the weak ones are capable of reversible dissociation and hence the charges on them are mobile. Current MD methods do not provide a tool for simulating weak PEs because the mobility of charges is a complication which has not been overcome yet. Within our project a simple phenomenological model will be developed which will account for the mobility of charges in weak PEs. Next the effect of the mobility of charges on the properties of the PE will be studied. Later the dissociation will be treated in a more sophisticated manner and simulations using the more sophisticated model will be performed. Thus for the first time the essential characteristics of weak PEs will be accounted for in an MD simulation"@en . . "2007-01-01+01:00"^^ . . . . "998"^^ . . "C\u00EDlem projektu je studium slab\u00FDch polyelektrolyt\u016F (PE) pomoc\u00ED molekulov\u00E9 dynamiky (MD). Slab\u00E9 PE maj\u00ED specifick\u00E9 vlastnosti a mnoho aplikac\u00ED v pr\u016Fmyslu a technologii. Jsou tak\u00E9 ned\u00EDlnou sou\u010D\u00E1st\u00ED biologick\u00FDch syst\u00E9m\u016F, proto\u017Ee mezi n\u011B pat\u0159\u00ED v\u011Bt\u0161ina protein\u016F. Na rozd\u00EDl od siln\u00FDch PE, slab\u00E9 PE jsou schopny reverzibiln\u00ED disociace, co\u017E zp\u016Fsobuje pohyblivost n\u00E1boj\u016F na polymern\u00EDm \u0159et\u011Bzci. Sou\u010Dasn\u00E9 metody MD neobsahuj\u00ED n\u00E1stroj na simulaci slab\u00FDch PE, proto\u017Ee pohyblivost n\u00E1boj\u016F je komplikace, kter\u00E1 zat\u00EDm nebyla vy\u0159e\u0161ena. V r\u00E1mci na\u0161eho projektu chceme vyvinout jednoduch\u00FD fenomenologick\u00FD model, kter\u00FD zahrne pohyblivost n\u00E1boj\u016F na \u0159et\u011Bzc\u00EDch slab\u00FDch PE. D\u00E1le budeme studovat vliv pohyblivosti n\u00E1boj\u016F na vlastnosti slab\u00FDch PE. Pozd\u011Bji vytvo\u0159\u00EDme sofistikovan\u011Bj\u0161\u00ED model disociace a vykon\u00E1me simulace pomoc\u00ED tohoto modelu. T\u00EDmto zp\u016Fsobem budou poprv\u00E9 v MD simulaci zahrnuty specifick\u00E9 vlastnosti slab\u00FDch PE."@cs . . . "2009-12-31+01:00"^^ . . "0"^^ . "4"^^ . . "polyelectrolytes; simulation; molecular dynamics; weak polyelectrolytes; SCF; Monte Carlo; rate of dissociation; chain transfer"@en . "Po\u010D\u00EDta\u010Dov\u00E9 simulace slab\u00FDch polyelektrolyt\u016F pomoc\u00ED molekulov\u00E9 dynamiky"@cs . "4"^^ . "0"^^ .