Table 1.

List of parameters and configurations used for the MD simulations.

Parameter/configurations	Value/details
Temperature	310 K
Force field	AMBER99SB-ILDN [25]
Solvation	TIP3P water model [26]. Cubic box with periodic boundaries of at least 8 Å and counterions
Electrostatic interactions	Particle Mesh Ewald with 1.0 nm cutoff [29]
Integrator	Leap-frog with timestep of 2 fs [30]
Minimization	Gradient-descent (1000 steps)
Equilibration (NVT)	100 ps using modified Berendsen thermostat [27]
Equilibration (NPT)	100 ps using Parrinello-Rahman barostat [28]
Production	200 ns (initial simulation). 100 ns (post-design simulations).