Molecular dynamics simulation of peptide adhesion

A recent paper investigates the peptide attachment on several Al-based surfaces for long-term use against biofouling.

Peptides can be used in ship antifouling.  Image source: adriankirby - Pixabay (symbol image).

Biofouling is a serious problem for devices or facilities working in marine environment. Modifying the contact surface with antimicrobial peptides is a promising technique to inhibit biofouling. However, the attachment behaviors of peptides on targeted surface need to be fully understood before using them as marine antifouling agents.

Distribution of surface atoms has a great influence

In a new study, the molecular dynamics simulation was employed to analyse the attachment behaviors of peptides on eight different Al-based surfaces at an atomistic level under two environmental conditions. The simulation results indicate that the distribution of surface atoms has a great influence on the attachment performance of peptides. Since water molecules can hinder the attachment of peptides, surface modification is feasible to bind peptides. Three common active groups, amino, hydroxyl, and carboxyl, modified to the surface can effectively capture peptides.

These findings can according to the researchers contribute to discover the interfacial interactions between peptide and surface, which has a guiding significance for the use of new peptides in ship antifouling.

The study has been published in Progress in Organic Coatings, Volume 157, August 2021.

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