. "3"^^ . "RIV/61388963:_____/06:00038968" . "Binding of cationic and neutral phenanthridine intercalators to a DNA oligomer is controlled by the dispersion energy. Quantum chemical calculations and molecular mechanics simulations" . "11"^^ . "DE - Spolkov\u00E1 republika N\u011Bmecko" . "280;290" . "[C6FF9F87FD2D]" . . "Vazba kationtov\u00E9ho i neutr\u00E1ln\u00EDho interkal\u00E1toru na b\u00E1zi fenantridinu do DNA je \u0159\u00EDzena disperzn\u00ED energi\u00ED: kvantov\u011Bchemick\u00E9 v\u00FDpo\u010Dty a simulace molekulov\u00E9 mechaniky"@cs . "RIV/61388963:_____/06:00038968!RIV07-AV0-61388963" . . "Binding of cationic and neutral phenanthridine intercalators to a DNA oligomer is controlled by the dispersion energy. Quantum chemical calculations and molecular mechanics simulations"@en . . . "Kuba\u0159, Tom\u00E1\u0161" . . "Kvantov\u011Bchemick\u00E9 v\u00FDpo\u010Detn\u00ED metody a simulace molekulov\u00E9 mechaniky byly pou\u017Eity ke studiu interkalace deriv\u00E1t\u016F ethidia do DNA. Proces interkalace je \u0159\u00EDzen nekovalentn\u00ED patrovou interakc\u00ED a jeho hlavn\u00ED hnac\u00ED silou je disperzn\u00ED energie. Voln\u00E1 energie vazby ethidia do DNA byla stanovena jako \u20134.5 kcal/mol. Interkalace ovliv\u0148uje flexibilitu dvou\u0161roubovice DNA."@cs . "Chemistry - A European Journal" . "Vazba kationtov\u00E9ho i neutr\u00E1ln\u00EDho interkal\u00E1toru na b\u00E1zi fenantridinu do DNA je \u0159\u00EDzena disperzn\u00ED energi\u00ED: kvantov\u011Bchemick\u00E9 v\u00FDpo\u010Dty a simulace molekulov\u00E9 mechaniky"@cs . "Hanus, Michal" . . . . . . "P(GA203/05/0009), P(LC512), Z(AV0Z4055905)" . "Ryj\u00E1\u010Dek, F." . "Binding of cationic and neutral phenanthridine intercalators to a DNA oligomer is controlled by the dispersion energy. Quantum chemical calculations and molecular mechanics simulations" . "Quantum chemical calculations and molecular dynamics simulations were used to study the intercalation of ethidium derivatives to DNA. The intercalation process is governed by the non-covalent stacking interaction and the dominant driving force of intercalation is represented by dispersion energy. The binding free energy of ethidium intercalation to DNA was estimated at \u20134.5 kcal/mol. The intercalation affects the macroscopic properties of DNA in terms of its flexibility." . "1" . "466924" . . . "0947-6539" . "Quantum chemical calculations and molecular dynamics simulations were used to study the intercalation of ethidium derivatives to DNA. The intercalation process is governed by the non-covalent stacking interaction and the dominant driving force of intercalation is represented by dispersion energy. The binding free energy of ethidium intercalation to DNA was estimated at \u20134.5 kcal/mol. The intercalation affects the macroscopic properties of DNA in terms of its flexibility."@en . . . "Hobza, Pavel" . . . "Binding of cationic and neutral phenanthridine intercalators to a DNA oligomer is controlled by the dispersion energy. Quantum chemical calculations and molecular mechanics simulations"@en . . . . "4"^^ . "12" . "intercalators; quantum chemical calculations; free energy; ab initio calculations"@en . .