Molecular dynamics study on the influence of different crystal faces of single-crystal Al and various initial orientations of AMPs molecule on the adsorption behavior of AMPs molecule in a vacuum environment

Abstract Biofouling has been recognized as an urgent issue to be addressed in marine environments to protect navigation equipment and mechanical facilities. The modification of contact surfaces with antimicrobial peptides was explored as a promising antifouling technology. The influence of different crystal planes of single-crystal Al and various initial orientations of AMPs molecule on the adsorption behavior of a single AMPs molecule on a single-crystal Al substrate was investigated using molecular dynamics (MD) simulation methods. Through adsorption analysis methods, including adsorption conformation, density distribution, centroid position, and interaction energy, it was concluded that the Al (111) crystal plane and AMPs-120° were more conducive to the adsorption of a single AMPs molecule.