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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F06%3A00038968" target="_blank" >RIV/61388963:_____/06:00038968 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language 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.

Czech name

Vazba kationtového i neutrálního interkalátoru na bázi fenantridinu do DNA je řízena disperzní energií: kvantověchemické výpočty a simulace molekulové mechaniky

Czech 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 vazbyethidia do DNA byla stanovena jako ?4.5 kcal/mol. Interkalace ovlivňuje flexibilitu dvoušroubovice DNA.

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2006

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Chemistry - A European Journal

ISSN

0947-6539

e-ISSN

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Volume of the periodical

12

Issue of the periodical within the volume

1

Country of publishing house

DE - GERMANY

Number of pages

11

Pages from-to

280-290

UT code for WoS article

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EID of the result in the Scopus database

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