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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F06%3A00038968%21RIV07-AV0-61388963
rdf:type
n16:Vysledek skos:Concept
dcterms:description
Kvantověchemické výpočetní metody a simulace molekulové mechaniky byly použity ke studiu interkalace derivátů ethidia do DNA. Proces interkalace je řízen nekovalentní patrovou interakcí a jeho hlavní hnací silou je disperzní energie. Volná energie vazby ethidia do DNA byla stanovena jako –4.5 kcal/mol. Interkalace ovlivňuje flexibilitu dvoušroubovice DNA. 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 –4.5 kcal/mol. The intercalation affects the macroscopic properties of DNA in terms of its flexibility. 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 –4.5 kcal/mol. The intercalation affects the macroscopic properties of DNA in terms of its flexibility.
dcterms:title
Vazba kationtového i neutrálního interkalátoru na bázi fenantridinu do DNA je řízena disperzní energií: kvantověchemické výpočty a simulace molekulové mechaniky Binding of cationic and neutral phenanthridine intercalators to a DNA oligomer is controlled by the dispersion energy. Quantum chemical calculations and molecular mechanics simulations Binding of cationic and neutral phenanthridine intercalators to a DNA oligomer is controlled by the dispersion energy. Quantum chemical calculations and molecular mechanics simulations
skos:prefLabel
Binding of cationic and neutral phenanthridine intercalators to a DNA oligomer is controlled by the dispersion energy. Quantum chemical calculations and molecular mechanics simulations Vazba kationtového i neutrálního interkalátoru na bázi fenantridinu do DNA je řízena disperzní energií: kvantověchemické výpočty a simulace molekulové mechaniky Binding of cationic and neutral phenanthridine intercalators to a DNA oligomer is controlled by the dispersion energy. Quantum chemical calculations and molecular mechanics simulations
skos:notation
RIV/61388963:_____/06:00038968!RIV07-AV0-61388963
n3:strany
280;290
n3:aktivita
n4:Z n4:P
n3:aktivity
P(GA203/05/0009), P(LC512), Z(AV0Z4055905)
n3:cisloPeriodika
1
n3:dodaniDat
n7:2007
n3:domaciTvurceVysledku
n10:2932016 n10:9650199 n10:4957962
n3:druhVysledku
n17:J
n3:duvernostUdaju
n8:S
n3:entitaPredkladatele
n14:predkladatel
n3:idSjednocenehoVysledku
466924
n3:idVysledku
RIV/61388963:_____/06:00038968
n3:jazykVysledku
n15:eng
n3:klicovaSlova
intercalators; quantum chemical calculations; free energy; ab initio calculations
n3:klicoveSlovo
n9:ab%20initio%20calculations n9:free%20energy n9:quantum%20chemical%20calculations n9:intercalators
n3:kodStatuVydavatele
DE - Spolková republika Německo
n3:kontrolniKodProRIV
[C6FF9F87FD2D]
n3:nazevZdroje
Chemistry - A European Journal
n3:obor
n13:CF
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
4
n3:projekt
n11:LC512 n11:GA203%2F05%2F0009
n3:rokUplatneniVysledku
n7:2006
n3:svazekPeriodika
12
n3:tvurceVysledku
Kubař, Tomáš Hanus, Michal Ryjáček, F. Hobza, Pavel
n3:zamer
n18:AV0Z4055905
s:issn
0947-6539
s:numberOfPages
11