期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 130, 期 47, 页码 16055-16059出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja805428q
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资金
- Institute of Organic Chemistry and Biochemistry [Z40550506]
- Academy of Sciences of the Czech Republic
- Ministry of Education, Youth and Sports of the Czech Republic [LC512, MSM6198959216]
- Czech Science Foundation [IAA400550808]
- Praemium Academiae, Academy of Sciences of the Czech Republic 2007
The role of the dispersion energy and electrostatic energy on the geometry and stability of the B-DNA helix was investigated. Both molecular dynamics simulations with empirical force field and hybrid quantum mechanical/molecular mechanics molecular dynamics simulations, where the dispersion or electrostatics term is suppressed/increased, on the one hand and an ab initio minimization procedure on the other have shown that the lack of the dispersion term leads to an increase of the vertical separation of the bases as well as to a loss of helicity, thus resulting in a ladder-like structure. A decrease of the electrostatic term produces a separation of the DNA strands. The biological consequences of both electrostatic and dispersion forces in DNA are enormous, and without either of them, DNA would become unstable and unable to, provide the storage and transfer of genetic information.
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