School of Electronic Science and Engineering, University of Electronic Science and Technology of China, No. 4, Section 2, North Jianshe Road, Chengdu, Sichuan, China.
School of Life Science and Technology, University of Electronic Science and Technology of China, No. 4, Section 2, North Jianshe Road, Chengdu, Sichuan, China.
Phys Chem Chem Phys. 2020 May 6;22(17):9316-9321. doi: 10.1039/d0cp01247e.
Local oriented intense electric fields play a vital role in biochemical reactions such as enzyme catalysis. Many researchers have gradually applied external oriented electric fields to control specific chemical reactions. The rapidly developing intense field of terahertz technology can provide a strong enough oriented electric field with specific polarization direction on a sub-picosecond timescale, which matches the timescale and intensity requirements for affecting specific ultrafast chemical reactions. Inspired by this, this paper theoretically studied the full quantum model of the proton transfer process in DNA base pair hydrogen bonds induced by intense terahertz radiation (ITR) with a sub-picosecond-oriented electric field through simulation based on density functional theory (DFT) and the Schrodinger equation. The result shows that the ITR with an electric field intensity up to 10 GV m-1 in a specific polarization direction can precisely control the proton transfer process in the base pair hydrogen bonds. Based on flexible optical methods, the ITR is expected to go beyond the traditional techniques for applying strong electric fields to chemical systems through solid electrodes and become a catalyst for controlling chemical reactions or a scalpel to manipulate molecular structures.
局部定向强电场在酶催化等生化反应中起着至关重要的作用。许多研究人员已经逐渐将外部定向电场应用于控制特定的化学反应。快速发展的太赫兹技术领域可以在亚皮秒时间尺度上提供一个足够强的具有特定极化方向的定向电场，这与影响特定超快化学反应的时间尺度和强度要求相匹配。受此启发，本文通过基于密度泛函理论（DFT）和薛定谔方程的模拟，从理论上研究了在具有亚皮秒定向电场的太赫兹辐射（ITR）作用下 DNA 碱基对氢键中质子转移过程的全量子模型。结果表明，在特定极化方向上达到 10GV/m-1 的电场强度的 ITR 可以精确控制碱基对氢键中的质子转移过程。基于灵活的光学方法，ITR 有望超越通过固体电极将强电场应用于化学系统的传统技术，成为控制化学反应的催化剂或操纵分子结构的手术刀。
