Deng Anlin, Li Hanze, Bo Maolin, Huang ZhongKai, Li Lei, Yao Chuang, Li Fengqin
Chongqing Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology (EBEAM), Yangtze Normal University, Chongqing, 408100, China.
Division of Physical Biology and Bioimaging Center, CAS Key Laboratory of Interfacial Physics and Technology, Shanghai Synchrotron Radiation Facility, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai, 201800, China.
Biochem Biophys Rep. 2020 Aug 30;24:100804. doi: 10.1016/j.bbrep.2020.100804. eCollection 2020 Dec.
Deoxyribonucleic acid (DNA) is an important molecule that has been extensively researched, mainly due to its structure and function. Herein, we investigated the electronic behavior of the DNA molecule containing 1008 atoms using density functional theory. The bond-charge (BC) model shows the relationship between charge density and atomic strain. Besides, the model mentioned above is combined with the bond-order-length-strength (BOLS) notion to calculate the atomic cohesive energy, the bond energy, and the local bond strain of the DNA chain. Using the BOLS-BC model, we were able to obtain information on the bonding features of the DNA chain and better comprehend the associated properties of electrons in biological systems. Consequently, this report functions as a theoretical reference for the precise regulation of the electrons and the bonding states of biological systems.
脱氧核糖核酸（DNA）是一种重要的分子，因其结构和功能而受到广泛研究。在此，我们使用密度泛函理论研究了包含1008个原子的DNA分子的电子行为。键电荷（BC）模型显示了电荷密度与原子应变之间的关系。此外，上述模型与键序-长度-强度（BOLS）概念相结合，以计算DNA链的原子内聚能、键能和局部键应变。使用BOLS-BC模型，我们能够获得有关DNA链键合特征的信息，并更好地理解生物系统中电子的相关性质。因此，本报告可为生物系统中电子和键合状态的精确调控提供理论参考。
