0181584 - UFCH-W 20030008 RIV GB eng J - Článek v odborném periodiku
Sychrovský, Vladimír - Schneider, Bohdan - Hobza, Pavel - Žídek, L. - Sklenář, V.
The Effect of Water Solvent on NMR Spin- Spin Couplings in DNA: Improvement of Calculated Values by Application of Two Solvent Models.
Physical Chemistry Chemical Physics. Roč. 5, - (2003), s. 734-739. ISSN 1463-9076. E-ISSN 1463-9084
Grant CEP: GA MŠMT LN00A032
Výzkumný záměr: CEZ:AV0Z4040901
Klíčová slova: NMR * DNA * water solvent
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 1.959, rok: 2003

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.
Trvalý link: http://hdl.handle.net/11104/0078130