Terahertz wave induces the structural and functional changes in voltage-gated calcium channel Cav1.1: A molecular dynamics study

Terahertz waves, owing to the special feature of inducing resonance with numerous biomolecules, thus affecting biological activities, have become a novel and promising biological technology. Recently, the effect of terahertz waves on neuroscience via ion channel proteins on the cell membrane has received more attention. A cell membrane model with the voltage-gated calcium channel Cav1.1 embedded was constructed. The vibrational spectra of TIP3P molecules and carboxyl and carbonyl groups in the selectivity filter region (13.4, 48.7, and 53.2 THz) were calculated. The change in ion channel pore radius distribution and secondary structures of Cav1.1 triggered by external terahertz electromagnetic fields are measured. The umbrella sampling method is carried out to assess the functional changes of Cav1.1 via potential of mean force profiles of Ca2+ permeation. The results showed that Cav1.1 has highly frequency specificity, emphasizing the importance of terahertz resonance with biomolecules in terahertz-related neuroscience research.