The study of sodium dodecyl sulfate self-assembly behavior at three different concentrations in the presence and absence of lysozyme: Molecular dynamics simulation approach

In this work, aggregation behavior of sodium dodecyl sulfate (SDS) at three different concentrations and in the presence and absence of lysozyme was studied using molecular dynamics simulation. The range of surfactant concentrations we have studied is from the concentration below the critical micellar concentration (CMC) to far above it. The abundance of self-assembled surfactant structures within this concentration range and in the absence and presence of protein was calculated. Based on the results provided, self-aggregation behavior of SDS above and below the CMC and as well as in the presence and absence of enzyme is different so that over this concentration and in the presence of protein, the number of surfactant monomers decreased and most surfactants have a tendency to contribute in aggregates. However, the aggregation number of formed clusters grew in the absence of protein. In addition to these pointed results, the effect of concentration from the structural point of view was investigated, and observations indicated that concentration increase did not create remarkable changes in β-sheet content whereas it had a tremendous impact on helices and acted as a structure breaking. Therefore, it reduced the helical content of protein and on the other hand; it increased the percentage of random coils.

Micelle; Pearl-and-necklace model; Aggregation number