It is becoming increasingly important to get bioenergy from biomass with enzyme immobilization technology. The interactions between enzymes and carrier surfaces strongly influence the orientation of the immobilized enzymes and thereby affect catalytic efficiency. In this work

Parallel Tempering Monte Carlo (PTMC) simulations were performed to study the adsorption orientations of three kinds of bioenergy-related enzymes (lipase

cellobiohydrolase and hydrogenase) on different electrically charged surfaces and under different solution ionic strength conditions. Simulation results showed that the adsorption of the three enzymes was dominated by electrostatic interactions

and largely relied on the distribution of charged surface amino acids and the screening effect from ions in the solution. It was also found that lipase and hydrogenase adsorbed on negatively charged surface with the active sites toward the solution and the electron transfer channel close to the surface

respectively; while cellobiohydrolase took a preferred orientation on the positively charged surface. This work will provide some guidance for immobilization of industrial enzymes on carrier materials with proper orientation.