Project supported by the National Key Research and Development Project(No.2016YFB0201404)
The four nucleic acid DNA bases(adenine, thymine, guanine, cytosine) and ten cis Watson-Crick/Watson-Crick(cis WC/WC) DNA base pairs were investigated by density functional theory(DFT) quantum chemical calculati...
V. ACKNOWLEDGMENT This work was supported by the National Natural Science Foundation of China (No.20773136 and No.30870591), the National High-Tech Research and Development Program of China (No.2007AA02Z139), and the Hundred Talent Fund of the Chinese Academy of Sciences.
Changes of molecular structure and associated charge distributions, and changes of anharmonic vibrational parameters from DNA base monomers to the Watson-Crick base pairs, have been investigated at the density functio...
The effect of Pt(Ⅱ), Pd(Ⅱ) and Ni(Ⅱ) adducts on nucleobase in DNA has been investigated by DFT method. The calculation shows the coordination of metal adducts to the N(7) site of guanine can cause significant chang...
This project was financially supported by the Natural Science Foundation of Fujian Province (E0200014); the Provincial Education Foundation of Fujian and the Test Foundation of Jinan University
Comprehensive ab initio calculations were performed on the coordination of Pt(II), Pd(II) and Ni(II) adducts to the N(7) of guanine and guanine-cytosine (GC) base pair at the DFT level. The fully optimized geometrie...