. "10"^^ . "Odborn\u00FD p\u0159\u00EDnos projektu je vysok\u00FD. \u00DAdaje v z\u00E1v\u011Bre\u010Dn\u00E9 kart\u011B jsou adekv\u00E1tn\u00ED. V\u00FDsledky projektu budou d\u00E1le vyu\u017Eity v dal\u0161\u00EDch projektech z\u00E1kladn\u00EDho v\u00FDzkumu. Publika\u010Dn\u00ED \u010Dinnost je na vysok\u00E9 \u00FArovni. Drobn\u00E9 nedostatky v \u010Derp\u00E1n\u00ED jednotliv\u00FDch polo\u017Eek u spolu\u0159e\u0161it"@cs . . . . . . "0"^^ . . "Povrchy potenci\u00E1ln\u00ED energie mal\u00FDch aminokyselin budou ur\u010Deny pomoc\u00ED ab initio kvantov\u011Bmechanick\u00FDch v\u00FDpo\u010Dt\u016F zahrnuj\u00EDc\u00EDch korela\u010Dn\u00ED energii. V energetick\u00FDch minimech bude metodami teoretick\u00E9 chemie ur\u010Dena entropie a voln\u00E1 energie. Ab initio povrchy potenci\u00E1ln\u00ED energie poslou\u017E\u00ED k reparametrizaci, p\u0159\u00EDpadn\u011B designu empirick\u00E9ho potenci\u00E1lu. Tento potenci\u00E1l bude u\u017Eit v po\u010D\u00EDta\u010Dov\u00FDch simulac\u00EDch povrchu voln\u00E9 energie r\u016Fzn\u00FDch aminokyselin. Verifikace potenci\u00E1lu i teoretick\u00FDch procedur bude provedena srovn\u00E1n\u00EDvypo\u010Dten\u00FDch veli\u010Din (vibra\u010Dn\u00ED frekvence, ioniza\u010Dn\u00ED potenci\u00E1ly, elektronov\u00E9 afinity) s pokusn\u00FDmi \u00FAdaji ur\u010Den\u00FDmi fotoelektronovou spektroskopi\u00ED. Z\u00EDskan\u00FD potenci\u00E1l bude u\u017Eit pro v\u00FDpo\u010Dty potenci\u00E1ln\u00ED a voln\u00E9 energie mal\u00FDch peptid\u016F." . "1"^^ . . . . . . "http://www.isvav.cz/projectDetail.do?rowId=GA203/98/1166"^^ . "0"^^ . "Struktura a dynamika aminokyselin" . "Structure and dynamics of animo acids"@en . . . "Potential energy surface of small amino acids will be studied using ab initio quantum chemical methods covering corelation energy. Entropy and free energy will be determined using rigid rotor - harmonic oscillator approximations. Ab initio surface will be used for reparametrisation and/or design of empirical potential. This potential will be used in computer simulations of free energy surfaces of amino acids studied. Verification of potential found will be done by comparing calculated vibration frequencies, ionization potentials and electron affinities of selected amino acids with the respective experimental values obtained from photoelectron spectroscopy. Potential obtained will be used for generating potential energy and free energy surfaces of peptides."@en . "GA203/98/1166" . "10"^^ . .