Institute of Biotechnology, Academy of Sciences of the Czech Republic, 142 00 Prague 4, Czech Republic.
Chem Commun (Camb). 2010 Jan 21;46(3):383-5. doi: 10.1039/b913209k. Epub 2009 Nov 13.
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.
在 DFT-D/TZVP 势能表面上定位了 9-甲基腺嘌呤...1-甲基胸腺嘧啶和 9-甲基鸟嘌呤...1-甲基胞嘧啶碱基对的氢键（H）和堆积（S）结构之间的过渡结构（TS）。前一对 S 和 TS 结构之间的能垒比后一对高得多，这使得前一对碱基对的堆积结构得以定位。
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