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Engineering >> 2020, Volume 6, Issue 2 doi: 10.1016/j.eng.2018.12.012

Multi-Peptide Adsorption on Uncharged Solid Surfaces: A Coarse-Grained Simulation Study

a China-Australia Joint Research Center in Future Dairy Manufacturing, School of Chemical and Environmental Engineering, College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123, China

b Department of Chemical Engineering, Monash University, Clayton, VIC 3800, Australia

Received: 2018-08-07 Revised: 2018-11-30 Accepted: 2018-12-09 Available online: 2020-02-27

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Abstract

On-aim control of protein adsorption onto a solid surface remains challenging due to the complex interactions involved in this process. Through computational simulation, it is possible to gain molecular-level mechanistic insight into the movement of proteins at the water-solid interface, which allows better prediction of protein behaviors in adsorption and fouling systems. In this work, a mesoscale coarse-grained simulation method was used to investigate the aggregation and adsorption processes of multiple 12-Ala hydrophobic peptides onto a gold surface. It was observed that around half (46.6%) of the 12-Ala peptide chains could form aggregates. 30.0% of the individual peptides were rapidly adsorbed onto the solid surface; after a crawling process on the surface, some of these (51.0%) merged into each other or merged with floating peptides to form adsorbed aggregates. The change in the solid-liquid interface due to peptide deposition has a potential influence on the further adsorption of single peptide chains and aggregates in the bulk water. Overall, the findings from this work help to reveal the mechanism of multi-peptide adsorption, and consequentially build a basis for the understanding of multi-protein adsorption onto a solid surface.

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