期刊
STRUCTURAL CHEMISTRY
卷 30, 期 1, 页码 351-359出版社
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-018-1253-7
关键词
Adenine; Stacking interaction; Hydrogen bond; Computational method
资金
- National Science Centre
- Ministry of Science and Higher Education of Poland [UMO-2016/23/B/ST4/00082]
- European Social Fund
Stacking interactions play an important role in stabilizing DNA and RNA secondary structure. To select a computational level to study the stacking interactions, both energy and geometric criteria, as well as the time necessary to optimize the system, should be taken into account. In this work, an attempt was made to find the most optimal level of theory describing the stacking interactions in adenine dimers. The obtained results have shown that for this purpose, wB97XD/6-311G(p,d), wB97XD/aug-cc-pvdz, or B97D3/aug-cc-pvdz should be used. What is more, geometry of the most preferable arrangements of molecules was also pointed out, ensuring an optimal starting system for further analyses.
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