Energy barriers between H-bonded and stacked structures of 9-methyladenine...1-methylthymine and 9-methylguanine...1-methylcytosine complexes

0338231 - BTÚ 2010 RIV GB eng J - Článek v odborném periodiku
Černý, Jiří - Hobza, Pavel
Energy barriers between H-bonded and stacked structures of 9-methyladenine...1-methylthymine and 9-methylguanine...1-methylcytosine complexes.
Chemical Communications. Roč. 46, č. 3 (2010), s. 383-385. ISSN 1359-7345. E-ISSN 1364-548X
Grant CEP: GA MŠMT LC512
Výzkumný záměr: CEZ:AV0Z50520701; CEZ:AV0Z40550506
Klíčová slova: DENSITY-FUNCTIONAL THEORY * BASE-PAIRS * AB-INITIO
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 5.787, rok: 2010

The transition structures (TS) between H-bonded (H) and stacked (S) structures of 9-methyladenine...1-methylthymine and 9-methylguanine...1-methylcytosine base pairs were localized at the DFT-D/TZVP potential energy surface. The energy barrier between the S and TS structures is considerably higher for the former pair than for the latter, which makes localization of the stacked structure of this pair possible
Trvalý link: http://hdl.handle.net/11104/0182067