The Effect of Water Solvent on NMR Spin- Spin Couplings in DNA: Improvement of Calculated Values by Application of Two Solvent Models
1.
SYSNO ASEP
0181584
Druh ASEP
J - Článek v odborném periodiku
Zařazení RIV
J - Článek v odborném periodiku
Poddruh J
Ostatní články
Název
The Effect of Water Solvent on NMR Spin- Spin Couplings in DNA: Improvement of Calculated Values by Application of Two Solvent Models
Tvůrce(i)
Sychrovský, Vladimír (UFCH-W) Schneider, Bohdan (UFCH-W) Hobza, Pavel (UFCH-W) Žídek, L. (CZ) Sklenář, V. (CZ)
Zdroj.dok.
Physical Chemistry Chemical Physics. - : Royal Society of Chemistry
- ISSN 1463-9076
Roč. 5, - (2003), s. 734-739
Poč.str.
6 s.
Jazyk dok.
eng - angličtina
Země vyd.
GB - Velká Británie
Klíč. slova
NMR ; DNA ; water solvent
Vědní obor RIV
CF - Fyzikální chemie a teoretická chemie
CEP
LN00A032 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy
CEZ
AV0Z4040901 - UFCH-W
Anotace
A water solvent effects on isotropic one ů bond 1J(X,H), 1J(C,X) and two ů bond 2J(X,H), (X=C,N) indirect NMR spin ů spin coupling constants measured previously in 13C, 15N ů labeled DNA hairpin molecule d(GCGAAGC) were investigated theoretically at ab initio level by application of explicit and PCM solvent models. Sensitivity of the Fermi contact contribution to the total J coupling towards the solvent inclusion calculated using coupled perturbed density functional theory with B3LYP hybrid functional is dominating, while the solvent shifts of the other three J contributions are negligible. Consideration of the solvent leads to the noticeable shift of especially 1J(C,H) couplings. The largest shift of 6.1 Hz was found for 1J(C8,H8) coupling in guanine. Further inclusion of solvent decreases mean absolute deviation between calculated and experimental J constants from 1.7 to 1.1 Hz for guanine, from 2.4 to 0.6 Hz for cytosine, and from 2.3 to 1.6 Hz for adenine.
