For all MD simulations, an integration time step of 2 fs was used while constraining bonds involving hydrogen with the LINCS algorithm. A leap-frog integrator was used, and the motion of the center of mass of the system was reset every 0.2 ps. Long-range electrostatics were treated with the PME method using a grid spacing of 0.12 nm and 4-th order interpolation, while the van der Waals interactions were cut off at 1.0 nm using a shifted potential to avoid discontinuities in the potential-energy function. The temperature was kept at 300 K using the stochastic velocity rescaling (v-rescale) thermostat, and the pressure was set to 1 bar using stochastic cell rescaling (c-rescale) . The isothermal compressibility parameter of the barostat was set to 4.5 × 10 -5 bar -1 in water, 1.0 × 10 -4 bar -1 in chloroform , and 5.5 × 10 -5 bar -1 in DMSO . During production simulations, coordinates (excluding the solvent) were written every 1 ps.