| dc.creator | MADARIAGA,SANDRA T | |
| dc.creator | CONTRERAS,J.GUILLERMO | |
| dc.creator | SEGUEL,C.GLORIA | |
| dc.date | 2005-03-01 | |
| dc.date.accessioned | 2020-02-17T15:35:35Z | |
| dc.date.available | 2020-02-17T15:35:35Z | |
| dc.identifier | https://scielo.conicyt.cl/scielo.php?script=sci_arttext&pid=S0717-97072005000100013 | |
| dc.identifier.uri | https://revistaschilenas.uchile.cl/handle/2250/131978 | |
| dc.description | Ab initio calculations at the MP2/6-31G** level have been carried out on the non-Watson-Crick nucleic acids pairs G<FONT FACE=Symbol>·</FONT>U and U<FONT FACE=Symbol>·</FONT>U to obtain the interaction energies and to see whether the derived values are comparable or not with the canonical G-C, A-T and A-U pairs. Optimized geometries of the pairs show that the structural parameters of the isolated bases differ very little on pairing. The guanine -NH2 group does not participate in the hydrogen bonding formation and possesses a pyramidal structure; its intrinsic nonplanarity plays an important role in the out-of-plane intermolecular interactions. Thus, the G<FONT FACE=Symbol>·</FONT>U pair projects three hydrogen bonding acceptor sites, namely, N7(G), O6(G) and O4(U) to the RNA major groove. The interaction energy (DHºint) calculated for the G<FONT FACE=Symbol>·</FONT>U pair (-13.6 kcal/mol) is comparable to that determined for A-T (-13.0 kcal/mol), but considerable smaller than the experimental value reported for G-C (-21.0 kcal/mol). The U<FONT FACE=Symbol>·</FONT>U pair follows the trend that pairing between pyrimidines bases should have lower interacting energies than purine-pyrimidine pairs | |
| dc.format | text/html | |
| dc.language | en | |
| dc.publisher | Sociedad Chilena de Química | |
| dc.relation | 10.4067/S0717-97072005000100013 | |
| dc.rights | info:eu-repo/semantics/openAccess | |
| dc.source | Journal of the Chilean Chemical Society v.50 n.1 2005 | |
| dc.subject | Ab initio | |
| dc.subject | interaction energies | |
| dc.subject | G<FONT FACE=Symbol>·</FONT>U | |
| dc.subject | <FONT FACE=Symbol>·</FONT>U pairs | |
| dc.title | INTERACTION ENERGIES IN NON WATSON-CRICK PAIRS: AN AB INITIO STUDY OF G·U AND U·U PAIRS | |
