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.