1)中北大学信息与通信工程学院,太原 030051;2)中北大学前沿交叉科学技术研究院,太原 030051
国防科技创新特区(02-ZT-008)资助项目。
1)School of Information and Communication Engineering, North University of China, Taiyuan030051, China;2)Academy for Advanced Interdisciplinary Research, North University of China, Taiyuan030051, China
This work was supported by a grant from National Defense Science and Technology Innovation Special Zone of China (02-ZT-008).
目的 本文探讨了太赫兹(THz)频率下的外电场对吸附在金(111)表面的水合双链脱氧核糖核酸(dsDNA)系统的影响。方法 采用GolDNA-Amber 力场进行分子动力学模拟。结果 DNA的碱基侧链比糖磷酸骨架更容易吸附在金层表面。当水合DNA分子置于频率高达10 THz的电场中时,振动态密度(VDoS)分别在5个不同频率下观察到峰值强度。此外,强电场会导致狭缝内DNA双链之间的氢键断裂。此现象在8.8 THz和9.6 THz的电场频率下尤为明显,并且在不同的电场强度下展示出不同的振动模式。结论 这些发现有助于加深对镀金生物界面的分子组织的理解。
Objective This work examines the impact of external electric fields at terahertz (THz) frequencies on double-stranded deoxyribonucleic acid (dsDNA) systems adsorbed on Au(111) surfaces in aqueous environments.Methods The investigation utilizes a molecular dynamics (MD) approach at the atomic level and vibrational dynamics calculations using the GolDNA-Amber force field.Results The results reveal that the sugar-phosphate backbone of the DNA exhibits reduced adherence to the gold surface, while the side chains display a stronger affinity. When subjecting the hydrated DNA strands to an electric field with frequencies up to 10 THz, peak intensities of vibrational dynamic density (VDoS) are observed at five different frequencies. Moreover, the strong electric field causes hydrogen bonds in the DNA within the slit to break. The sensitivity to the electric field is particularly pronounced at 8.8 THz and 9.6 THz, with different vibrational modes observed at varying electric field strengths.Conclusion These findings contribute to an enhanced understanding of the molecular organization of gold-plated charged biological interfaces.
姜端杰,王艳红,武京治,张瑞.太赫兹电场诱导金纳米狭缝中双链DNA的氢键断裂和振动[J].生物化学与生物物理进展,2024,51(12):3279-3291
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