*2.3. Simulation Details*

For Model I, 500 ps of canonical tethered MD simulations were carried out with a simulated temperature of 300 K. For Model II, 500 ps of isothermal isobaric (NPT) MD simulations were first carried out with a pressure level of 0.1 MPa, followed by 500 ps of canonical tethered MD simulations, with three simulated temperatures of 300 K, 330 K, and 360 K selected. The Andersen method [24] was used for temperature control; the Be-redden method [25] was used for pressure control; the Coulomb interaction was calculated using the Ewald method [26]; the truncation radius was 1 nm; the step size was 1.0 fs; and every 100 ps the system trajectory information was recorded once.
