Key Laboratory for Physical Electronics and Devices of the Ministry of Education, Xi'an Jiaotong University, Xi'an 710049, China.
School of Electronic Science and Engineering, Xi'an Jiaotong University, Xi'an 710049, China.
Int J Mol Sci. 2023 Jun 17;24(12):10271. doi: 10.3390/ijms241210271.
In this paper, the influence of external terahertz electromagnetic fields with different frequencies of 4 THz, 10 THz, 15 THz, and 20 THz on the permeability of the Kv1.2 voltage-gated potassium ion channel on the nerve cell membrane was studied using the combined model of the "Constant Electric Field-Ion Imbalance" method by molecular dynamics. We found that although the applied terahertz electric field does not produce strong resonance with the -C=O groups of the conservative sequence T-V-G-Y-G amino acid residue of the selective filter (SF) of the channel, it would affect the stability of the electrostatic bond between potassium ions and the carbonyl group of T-V-G-Y-G of SF, and it would affect the stability of the hydrogen bond between water molecules and oxygen atoms of the hydroxyl group of the 374THR side chain at the SF entrance, changing the potential and occupied states of ions in the SF and the occurrence probability of the permeation mode of ions and resulting in the change in the permeability of the channel. Compared with no external electric field, when the external electric field with 15 THz frequency is applied, the lifetime of the hydrogen bond is reduced by 29%, the probability of the "soft knock on" mode is decreased by 46.9%, and the ion flux of the channel is activated by 67.7%. Our research results support the view that compared to "direct knock-on", "soft knock-on" is a slower permeation mode.
本文采用分子动力学“恒电场-离子失衡”联合模型,研究了频率分别为 4 THz、10 THz、15 THz 和 20 THz 的不同外太赫兹电磁场对细胞膜上 Kv1.2 电压门控钾离子通道渗透率的影响。我们发现,虽然外加太赫兹电场与通道选择性滤器(SF)保守序列 T-V-G-Y-G 氨基酸残基的 -C=O 基团没有产生强烈的共振,但它会影响钾离子与 SF 中 T-V-G-Y-G 的羰基之间静电键的稳定性,并且会影响 SF 入口处 374THR 侧链羟基氧原子与水分子之间氢键的稳定性,改变 SF 中离子的势能和占据状态以及离子渗透模式的发生概率,从而导致通道渗透率的变化。与没有外加电场相比,当施加频率为 15 THz 的外加电场时,氢键的寿命缩短了 29%,“软敲入”模式的概率降低了 46.9%,通道的离子通量被激活了 67.7%。我们的研究结果支持了这样一种观点,即与“直接敲入”相比,“软敲入”是一种更慢的渗透模式。