About: Binding of cationic and neutral phenanthridine intercalators to a DNA oligomer is controlled by the dispersion energy. Quantum chemical calculations and molecular mechanics simulations

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About: Binding of cationic and neutral phenanthridine intercalators to a DNA oligomer is controlled by the dispersion energy. Quantum chemical calculations and molecular mechanics simulations Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. (en) 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. (cs)
Title	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 (cs) 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)
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 (cs) 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)
skos:notation	RIV/61388963:_____/06:00038968!RIV07-AV0-61388963
http://linked.open.../vavai/riv/strany	280;290
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/05/0009), P(LC512), Z(AV0Z4055905)
http://linked.open...iv/cisloPeriodika	1
http://linked.open...vai/riv/dodaniDat	2007
http://linked.open...aciTvurceVysledku	Kubař, Tomáš Hanus, Michal Hobza, Pavel
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	466924
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/06:00038968
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	intercalators; quantum chemical calculations; free energy; ab initio calculations (en)
http://linked.open.../riv/klicoveSlovo	ab initio calculations quantum chemical calculations free energy intercalators
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[C6FF9F87FD2D]
http://linked.open...i/riv/nazevZdroje	Chemistry - A European Journal
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems Structure and dynamics of DNA nitrogeneous bases, base pairs, oligonucleotides and their complexes with water, ions and drugs
http://linked.open...UplatneniVysledku	2006
http://linked.open...v/svazekPeriodika	12
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Kubař, Tomáš Hanus, Michal Ryjáček, F.
http://linked.open...n/vavai/riv/zamer	Chemical principles of selected biological phenomena in medicine and ecology
issn	0947-6539
number of pages	11 (xsd:int)

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