| SYSNO ASEP | 0181426
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| Druh ASEP | J - Článek v odborném periodiku
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| Zařazení RIV | J - Článek v odborném periodiku
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| Poddruh J | Ostatní články
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| Název | Exploring the Structure of a DNA Hairpin with the Help of NMR Spin-Spin Coupling Constants: An Experimental and Quantum Chemical Investigation
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| Tvůrce(i) | Sychrovský, Vladimír (UFCH-W)
Vacek, Jaroslav (UFCH-W)
Hobza, Pavel (UFCH-W)
Žídek, L. (CZ)
Sklenář, V. (CZ)
Cremer, D. (SE)
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| Zdroj.dok. | Journal of Physical Chemistry A. - : American Chemical Society
- ISSN 1089-5639
Roč. 106, - (2002), s. 10242-10250
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| Poč.str. | 9 s.
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| Jazyk dok. | eng - angličtina
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| Země vyd. | US - Spojené státy americké
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| Klíč. slova | DNA ; help of NMR spin-spin coupling constants ; quantum chemical investigation
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| Vědní obor RIV | CF - Fyzikální chemie a teoretická chemie
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| CEP | LN00A032 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy
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| CEZ | AV0Z4040901 - UFCH-W
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| Anotace | A 13C, 15N-labeled DNA hairpin molecule of the sequence d(GCGAAGC) = d(G1C2G3A4A5G6C7) is investigated by NMR spectroscopy to determine one-bond and two-bond NMR spin-spin coupling constants 1J(X, H) (X= C, N), 1J(C, X) (X= C, N), and 2J(X,H) (X=C,N). Measured J values for the Watson-Crick (WC) base-pairs G1C7, G6C2, the mismatched base-pair G3A5 and the unpaired base A4 were compared with calculated J values to verify sign and magnitude. For the J-calculations, coupled perturbed density functional theory (CP-DFT) in connection with the B3LYP hybrid functional and basis sets (9s5p1d/5s,1p)[6s,4p,1d/3s,1p] as well as (11s,7p,2d/6s,2p)[7s,6p,2d/4s,2p] was employed to determine diamagnetic spin-orbit (DSO), paramagnetic spin-orbit (PSO), Fermi contact (FC), and spinůdipolar (SD) contributions to the total isotropic coupling constant J. Coupling constants 1J(C,H) and 2J(N,H) turn out to be very sensitive to the position of C and N in the pyrimidine or purine rings .
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| Pracoviště | Ústav fyzikální chemie J.Heyrovského
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| Kontakt | Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
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| Rok sběru | 2003
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