"Protein adsorption on molecular sieves: Ab initio modeling"@en . "2016-12-31+01:00"^^ . . . . "2014-01-01+01:00"^^ . . . . "adsorption, mesoporous silica, proteins, ab initio modeling, force-field parameterization"@en . . . . "adsorption" . . . "Adsorpce protein\u016F na molekulov\u00FDch s\u00EDtech: Ab initio modelov\u00E1n\u00ED" . . "0"^^ . . . . . "GP14-18521P" . "http://www.isvav.cz/projectDetail.do?rowId=GP14-18521P"^^ . " mesoporous silica" . "2014-04-07+02:00"^^ . "2015-02-09+01:00"^^ . . "1"^^ . "The adsorption of proteins onto ordered mesoporous silica (OMS) is important due to the possible industrial applications as biocatalyst or drug delivery systems etc. The theoretical description of those materials is quite challenging task due to the complex structural features of both adsorbent (such as SBA-15) and adsorbate (protein). The common theoretical description of those host-guest systems is with force-fields, which accuracy has not been validated. A new systematic approach for the interactions between the OMS and protein interface is proposed. The strategy is based on highly accurate ab initio calculations of model systems to parameterize the force-field parameters and its validation is performed by means of adsorption of small peptides at well-defined microporous materials. The role of the solvent (water) on the interaction between OMS and proteins will be also addressed. The search for the interaction patterns between OMS and proteins should indicate some general features, which could be helpful in designing new OMS materials."@en . "1"^^ . "Porozum\u011Bn\u00ED adsorpce protein\u016F na mezopor\u00E9zn\u00EDch molekulov\u00FDch s\u00EDt\u00EDch (ordered mesoporous silica, OMS) je podstatn\u00E9 zejm\u00E9na z d\u016Fvodu pr\u016Fmyslov\u00E9ho vyu\u017Eit\u00ED (biokatal\u00FDza, l\u00E9\u010Diva, atd.). Teoretick\u00FD popis t\u011Bchto syst\u00E9m\u016F je v\u00FDzvou vzhledem k jejich komplikovan\u00E9 struktu\u0159e. Popis na \u00FArovni standardn\u00EDch silov\u00FDch pol\u00ED nemus\u00ED b\u00FDt dostate\u010Dn\u00FD a jejich p\u0159esnost nebyla po\u0159\u00E1dn\u011B ov\u011B\u0159ena. V tomto projektu navrhuji systematick\u00FD p\u0159\u00EDstup k popisu interakce mezi OMS materi\u00E1ly a proteiny. Z\u00E1kladn\u00EDm v\u00FDchoz\u00EDm bodem je velmi p\u0159esn\u00FD ab initio popis modelov\u00FDch syst\u00E9m\u016F, kter\u00E9 slou\u017E\u00ED pro parametrizaci silov\u00E9ho pole. Parametry silov\u00E9ho pole jsou testov\u00E1ny (ov\u011B\u0159eny) proti p\u0159esn\u00FDm v\u00FDpo\u010Dt\u016Fm adsorpce mal\u00FDch peptid\u016F na dob\u0159e definovan\u00FDch mikropor\u00E9zn\u00EDch materi\u00E1lech. Rovn\u011B\u017E je nutn\u00E9 porozum\u011Bt roli solventu (voda) mezi OMS a proteiny. S v\u00FDsledn\u00FDm silov\u00FDm polem lze modelovat adsorpci protein\u016F na OMS materi\u00E1lech s dostate\u010Dnou p\u0159esnost\u00ED, a tud\u00ED\u017E z\u00EDskat obecn\u00E9 trendy, na jejich\u017E z\u00E1klad\u011B je mo\u017En\u00E9 navrhovat nov\u00E9 a z hlediska adsorpce lep\u0161\u00ED mezopor\u00E9zn\u00ED materi\u00E1ly." . " proteins" . " ab initio modeling" . "0"^^ . "1"^^ .