Theoretical study on the binding mechanism
between N6-methyladenine and natural DNA
bases
Qi-Xia Song, Zhen-Dong Ding, Jian-Hua Liu, Yan Li, Hai-Jun Wang
The Key Laboratory of Food Colloids and Biotechnology, Ministry of Education, School of
Chemical and Material Engineering, Jiangnan University, Wuxi, Jiangsu, 214122, China
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Corresponding author: Hai-Jun Wang (e-mail: wanghj@jiangnan.edu.cn;
86-0510-85917763)
Tel: 13382888162; Fax:
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Supplementary information
Fig. S1. The optimized geometries for the bases calculated at the MP2/6-31G** level:
adenine (A), guanine (G), thymine (T), and cytosine (C).
Fig. S2. The optimized configurations for base pairs including m6A (trans and cis
forms) calculated at the MP2/6-31G** level in aqueous solution. H-bonds are
indicated by dotted line, and the corresponding atom numbering is given.
Fig. S3. AIM analysis (MP2/6-31G**, in aqueous solution) of the base pairs with
bond critical points, and the corresponding bond critical points are given.
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A
G
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T
C
Fig. S1. The optimized geometries for the bases calculated at the MP2/6-31G** level:
adenine (A), guanine (G), thymine (T), and cytosine (C).
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cis-m6A:A
cis-m6A:T
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cis-m6A:C
cis-m6A:G
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trans-m6A:A
trans-m6A:T
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trans-m6A:C
trans-m6A:G
Fig. S2. The optimized configurations for base pairs including m6A (trans and cis
forms) calculated at the MP2/6-31G** level in aqueous solution. H-bonds are
indicated by dotted line, and the corresponding atom numbering is given.
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cis-m6A:A
cis-m6A:T
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cis-m6A:C
cis-m6A:G
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trans-m6A:A
trans-m6A:T
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trans-m6A:C
trans-m6A:G
Fig. S3. AIM analysis (MP2/6-31G**, in aqueous solution) of the base pairs with
bond critical points, and the corresponding bond critical points are given.
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