Energy barriers between H-bonded and stacked structures of 9-methyladenine1-methylthymine and 9-methylguanine1-methylcytosine complexes

Jiří Černý; Pavel Hobza

doi:10.1039/B913209K

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Chemical Communications

Issue 3, 2010

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Energy barriers between H-bonded and stacked structures of 9-methyladenine1-methylthymine and 9-methylguanine1-methylcytosine complexes

Jiří Černý and Pavel Hobza

Chem. Commun., 2010, 46, 383-385

DOI: 10.1039/B913209K
Received 03 Jul 2009, Accepted 04 Nov 2009
First published on the web 13 Nov 2009

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Abstract
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The transition structures (TS) between H-bonded (H) and stacked (S) structures of 9-methyladenine1-methylthymine and 9-methylguanine1-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.

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Optimized structures in the xyz format as well as their absolute energies
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Chemical Communications

Energy barriers between H-bonded and stacked structures of 9-methyladenine1-methylthymine and 9-methylguanine1-methylcytosine complexes

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