THEORETICAL STUDY OF THE NON-WATSON-CRICK BASE PAIR GUANINE-GUANINE

THEORETICAL STUDY OF THE NON-WATSON-CRICK BASE PAIR GUANINE-GUANINE

A theoretical study of the non canonical base pair, Guanine-Guanine (G-G) has been carried out in the frame of molecular orbital theory using density functional theory (DFT). The Becke three parameter hybrid including correlation functional that contains local and non-local terms (B3LYP) was used th...

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Autores principales: MADARIAGA,S. TERESA, CONTRERAS,J. GUILLERMO
Lenguaje:English
Publicado: Sociedad Chilena de Química 2010
Acceso en línea:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000100012
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spelling oai:scielo:S0717-970720100001000122010-04-29THEORETICAL STUDY OF THE NON-WATSON-CRICK BASE PAIR GUANINE-GUANINEMADARIAGA,S. TERESACONTRERAS,J. GUILLERMOA theoretical study of the non canonical base pair, Guanine-Guanine (G-G) has been carried out in the frame of molecular orbital theory using density functional theory (DFT). The Becke three parameter hybrid including correlation functional that contains local and non-local terms (B3LYP) was used thoroughly The 6-31G(d,p) basis set was employed to obtain the optimized geometry and energy of the non-Watson-Crick pair formed between two molecules of guanine. The results compare well with the properties of other base pairs of biological interest. At the DFT level the non-planarity of the pair is evident. The two guanines molecules are bent by ca 12° and buckled. The interaction energy corrected by BSSE is equal to -10.7 kcal / mol, similar to that calculated for other pairs involving bases of nucleic acids.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.55 n.1 20102010-01-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000100012en10.4067/S0717-97072010000100012
institution Scielo Chile
collection Scielo Chile
language English
description A theoretical study of the non canonical base pair, Guanine-Guanine (G-G) has been carried out in the frame of molecular orbital theory using density functional theory (DFT). The Becke three parameter hybrid including correlation functional that contains local and non-local terms (B3LYP) was used thoroughly The 6-31G(d,p) basis set was employed to obtain the optimized geometry and energy of the non-Watson-Crick pair formed between two molecules of guanine. The results compare well with the properties of other base pairs of biological interest. At the DFT level the non-planarity of the pair is evident. The two guanines molecules are bent by ca 12° and buckled. The interaction energy corrected by BSSE is equal to -10.7 kcal / mol, similar to that calculated for other pairs involving bases of nucleic acids.
author MADARIAGA,S. TERESA
CONTRERAS,J. GUILLERMO
spellingShingle MADARIAGA,S. TERESA
CONTRERAS,J. GUILLERMO
THEORETICAL STUDY OF THE NON-WATSON-CRICK BASE PAIR GUANINE-GUANINE
author_facet MADARIAGA,S. TERESA
CONTRERAS,J. GUILLERMO
author_sort MADARIAGA,S. TERESA
title THEORETICAL STUDY OF THE NON-WATSON-CRICK BASE PAIR GUANINE-GUANINE
title_short THEORETICAL STUDY OF THE NON-WATSON-CRICK BASE PAIR GUANINE-GUANINE
title_full THEORETICAL STUDY OF THE NON-WATSON-CRICK BASE PAIR GUANINE-GUANINE
title_fullStr THEORETICAL STUDY OF THE NON-WATSON-CRICK BASE PAIR GUANINE-GUANINE
title_full_unstemmed THEORETICAL STUDY OF THE NON-WATSON-CRICK BASE PAIR GUANINE-GUANINE
title_sort theoretical study of the non-watson-crick base pair guanine-guanine
publisher Sociedad Chilena de Química
publishDate 2010
url http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000100012
work_keys_str_mv AT madariagasteresa theoreticalstudyofthenonwatsoncrickbasepairguanineguanine
AT contrerasjguillermo theoreticalstudyofthenonwatsoncrickbasepairguanineguanine
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