中国物理B ›› 2026, Vol. 35 ›› Issue (7): 73101-073101.doi: 10.1088/1674-1056/ae118c

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Effect of hydrogen bond site on proton irradiation of guanine-cytosine base pair: A real-time first-principles study

Chao-Yi Xue(薛超怡)1,†, Zhihua Hu(胡志花)1,†, Xin Wang(王欣)2,‡, Ming-Zi Wang(王明梓)1,§, and Hong-Jian Feng(冯宏剑)1   

  1. 1 School of Physics, Northwest University, Xi'an 710127, China;
    2 School of Physics and Electrical Engineering, Weinan Normal University, Weinan 714099, China
  • 收稿日期:2025-06-07 修回日期:2025-09-22 接受日期:2025-10-10 发布日期:2026-07-15
  • 通讯作者: Xin Wang, Ming-Zi Wang E-mail:wangx@wnu.edu.cn;mzwang@nwu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 11904286) and the Scientific Research Program Funded by Science and Technology Department of Shaanxi Province, China (Grant No. 2024JC-YBQN-0045).

Effect of hydrogen bond site on proton irradiation of guanine-cytosine base pair: A real-time first-principles study

Chao-Yi Xue(薛超怡)1,†, Zhihua Hu(胡志花)1,†, Xin Wang(王欣)2,‡, Ming-Zi Wang(王明梓)1,§, and Hong-Jian Feng(冯宏剑)1   

  1. 1 School of Physics, Northwest University, Xi'an 710127, China;
    2 School of Physics and Electrical Engineering, Weinan Normal University, Weinan 714099, China
  • Received:2025-06-07 Revised:2025-09-22 Accepted:2025-10-10 Published:2026-07-15
  • Contact: Xin Wang, Ming-Zi Wang E-mail:wangx@wnu.edu.cn;mzwang@nwu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 11904286) and the Scientific Research Program Funded by Science and Technology Department of Shaanxi Province, China (Grant No. 2024JC-YBQN-0045).

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摘要： Ion beam irradiation is widely used in radiotherapy and radiation protection. Investigating hydrogen bond site effects on DNA ionization under proton irradiation is crucial for understanding DNA damage mechanisms. We use real-time time-dependent density functional theory (rt-TDDFT) to establish guanine-cytosine (GC) base pair models and investigate their ionization damage processes under proton irradiation with different hydrogen bond positions in this study. By tracking the deposition energy, electronic stopping power (ESP), atomic forces, charge density, and excited electrons, we explore the impact of hydrogen bond positions on GC base pair ionization damage. The analysis indicates that, compared with the configurations of hydrogen bonds, the hydrogen bond donor (cytosine for LHB, guanine for MHB and RHB) cannot be ignored. Our findings offer important insights into the ionization mechanism and damage processes of DNA molecules during ion beam irradiation, which can guide applications in radiotherapy and radiation protection.

关键词: proton irradiation, time-dependent density-functional theory, electronic stopping power, charge population

Abstract: Ion beam irradiation is widely used in radiotherapy and radiation protection. Investigating hydrogen bond site effects on DNA ionization under proton irradiation is crucial for understanding DNA damage mechanisms. We use real-time time-dependent density functional theory (rt-TDDFT) to establish guanine-cytosine (GC) base pair models and investigate their ionization damage processes under proton irradiation with different hydrogen bond positions in this study. By tracking the deposition energy, electronic stopping power (ESP), atomic forces, charge density, and excited electrons, we explore the impact of hydrogen bond positions on GC base pair ionization damage. The analysis indicates that, compared with the configurations of hydrogen bonds, the hydrogen bond donor (cytosine for LHB, guanine for MHB and RHB) cannot be ignored. Our findings offer important insights into the ionization mechanism and damage processes of DNA molecules during ion beam irradiation, which can guide applications in radiotherapy and radiation protection.

Key words: proton irradiation, time-dependent density-functional theory, electronic stopping power, charge population

中图分类号:  (Theory of electronic structure, electronic transitions, and chemical binding)

  • 31.10.+z
34.50.Bw (Energy loss and stopping power) 25.40.Lw (Radiative capture)