Abstract: It had been reported that a novel molecular recognition, in which there was a hydroxyl group at β site, had excellent adsorption capacity of endotoxin. In this work, the computer simulation method was used to investigate the interaction mechanism between the adsorbents and the endotoxin. The computer simulation showed that the hydroxyl group at β site of adsorbent with dimethylamine ligand could form H bond with endotoxin, as a result an eightmembered ring was formed. The electrostatic interaction, hydrogen bond and cooperative effect of the eightmembered ring were formed simultaneously. The interaction between a series of adsorbents model with hydroxyl group at different sites and endotoxin were investigated by computer simulation, too. The result indicated that electrostatic interaction was the main interaction force, and the site of hydroxyl group could affect the adsorption capacity of adsorbents obviously.

Key words: Endotoxin, Computer simulation, Adsorption mechanism