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The protein orientation and conformation on surfaces were investigated by multiscalesimulations.Based on a coarse-grained protein model,parallel tempering Monte Carlo algorithmwas developed to identify the most favorable adsorption orientation; then all-atom moleculardynamics simulations were applied to further optimize the protein orientation and to investigatethe protein conformation change.Effects of surface charge density and sign,and solution ionicstrength were examined.Simulation results show that van der Waals and electrostatic interactions codetermine the orientation of adsorbed proteins.The electric dipole and hydrophobic dipole ofadsorbed proteins play important roles in determining the protein orientation on charged andhydrophobic surfaces.