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Energy barriers between H-bonded and stacked structures of 9-methyladenine...1-methylthymine and 9-methylguanine...1-methylcytosine complexes
- 1.0338231 - BTÚ 2010 RIV GB eng J - Journal Article
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
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z50520701; CEZ:AV0Z40550506
Keywords : DENSITY-FUNCTIONAL THEORY * BASE-PAIRS * AB-INITIO
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.787, year: 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
Permanent Link: http://hdl.handle.net/11104/0182067
File Download Size Commentary Version Access Cerny_ChemCommun_46_383_10.pdf 4 1 MB Publisher’s postprint require
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