Počet záznamů: 1
Theoretical study of the stability of the DNA duplexes modified by a series of hydrophobic base analogues
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SYSNO ASEP 0328589 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Theoretical study of the stability of the DNA duplexes modified by a series of hydrophobic base analogues Tvůrce(i) Zendlová, Lucie (UOCHB-X)
Řeha, D. (GB)
Hocek, Michal (UOCHB-X) RID, ORCID
Hobza, Pavel (UOCHB-X) RID, ORCIDCelkový počet autorů 4 Zdroj.dok. Chemistry - A European Journal. - : Wiley - ISSN 0947-6539
Roč. 15, č. 31 (2009), s. 7601-7610Poč.str. 10 s. Jazyk dok. eng - angličtina Země vyd. DE - Německo Klíč. slova DNA structures ; solvent effects ; stacking interactions Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP LC512 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy IAA400550510 GA AV ČR - Akademie věd GA203/05/0043 GA ČR - Grantová agentura ČR CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000268845000013 DOI 10.1002/chem.200802170 Anotace The geometries of a 13 mer of a DNA double helix (5’-GCGTACACATGCG-3’) were determined by molecular dynamics simulations using a Cornell et al. empirical force field. The bases in the central base pair were replaced by a series of hydrophobic base analogues (phenyl, biphenyl, phenylnaphathalene, phenylanthracene and phenylphenanthrene). Due to the large fluctuations of the systems, an average geometry could not be determined. The interaction energies of the Model A, which consisted of three central steps of a duplex without a sugar phosphate backbone, taken from molecular dynamics simulations, were calculated by the selfconsistent charge density functional based tight-binding (SCC-DFTB-D) method and were subsequently averaged. The higher the stability of the systems the higher the aromaticity of the base analogues. To estimate the desolvation energy of the duplex, the COSMO continuum solvent model was used and the calculations were provided on a larger model. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Rok sběru 2010
Počet záznamů: 1