期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 115, 期 40, 页码 19455-19462出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp202491J
关键词
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资金
- Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic [Z40550506]
- Ministry of Education, Youth and Sports of the Czech Republic [LC512, MSM6198959216, MSM6046137305]
- Research and Development for Innovations of the European Social Fund [CZ.1.05/1.1.00/03.0058]
- Praemium Academiae, Academy of Sciences of the Czech Republic
It has been demonstrated by molecular modeling and experiments that free nucleic acid bases form hydrogen-bonded complexes in vacuum but prefer pi-pi stacking in partially and fully solvated systems. Here we show using molecular dynamics simulations and metadynamics that the addition of a surface (in this case a nanographene monolayer) reverts the situation from stacking back to hydrogen bonding. Watson-Crick as well as several non-Watson-Crick base pairs lying on a graphene surface are significantly more stable in a water environment than a pi-pi-pi-stacked graphene-base-base assembly. It illustrates that the thermodynamics of nucleobase interactions results from a fine balance among hydrogen bonding, stacking, and solvation, and that these effects must be considered in molecular design.
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