All simulations were performed with DREDING ff.
The charges for the amino acids are from Charmm18 ff. Only polar groups hydrogen atoms were included explicitly.
Counterions sodium and chloride were added to neutralize side chain charges for Glu, Asp, Arg and Lys.
All MD calculations were carried out at constant temperature (300K) and volume (NVT).
Various dynamics methods were used with SGB solvation.
All simulations performed on Origin 2000 SGI machine.