Resonant Coupling Between Electromagnetic Waves and Protein Conformational Dynamics Revealed by Molecular Dynamics Simulations

Abstract

The biological effects of electromagnetic fields on proteins remain controversial beyond well-established thermal mechanisms, particularly with respect to frequency-dependent responses. Here, we propose that electromagnetic waves can modulate protein conformation through resonant coupling with intrinsic protein dynamics. Molecular dynamics simulations were employed to characterize spontaneous conformational fluctuations in the absence of external fields, and a tiered screening strategy combined with fast Fourier transform analysis was used to identify dominant intrinsic frequencies associated with periodically fluctuating non-covalent atom or residue pairs. Oscillating external electric fields were subsequently applied at resonant and off-resonant frequencies to evaluate conformational responses across diverse protein systems. The results demonstrate that resonant excitation induces significantly enhanced backbone conformational deviations compared to off-resonant conditions, with the effect becoming more pronounced in structurally flexible and multichain proteins. These findings provide atomistic evidence for frequency-specific resonance between electromagnetic fields and protein conformational dynamics, offering mechanistic insight into frequency-dependent electromagnetic effects and a computational framework for electromagnetic wave-based modulation of protein function.