Molecular dynamics simulation of the interaction between Maps and Cu(100) surface

Applying the molecular dynamic simulation, we have studied the interaction between two groups of adhesion-proteins and Cu (100) surface by the “double-layer” model. The two groups of proteins are respectively Mefp-1, Mefp-3, Mefp-5, and Mefp-1-Cl, Mefp-3-Cl, Mefp-5-Cl after modification by HOCl. The results show: the interaction energy per mole or per unit mass for the protein & Cu(100) is larger than that one after modification by HOCl, and the interaction energy for the adhesion proteins & Cu(100) surface decreases, which isn´t beneficial to mussel adhesion; with DOPA content increasing, the interaction energy declines due to the reduction of DOPA´s absorbing effect. After calculation, we found that the anti-foul goal had been achieved by electrolysis of seawater to generate HOCl to modify the adhesion proteins, which led to the reduction of the interaction energy and Mefp´s adhesion capacity. These indicated that HOCl could inhibit and block the adhesion of fouling organisms.