EF4K bola-amphiphilic peptide nanomembrane: structural, energetic and dynamic properties using molecular dynamics

Exploring How System Dimensions and Periodic Boundary Conditions Influence the Molecular Dynamics Simulation of A6H Peptide Self-Assembly Nanostructures

“…Theoretical and experimental studies have indicated the significant potential of amphiphilic structures in the formation of nanostructured materials. − These structures can be incorporated into biologically active materials, making them highly applicable in the field of biomaterials. , Recent articles further underscore that amphiphilic structures are capable of giving rise to variousmaterials, including micelles, nanotubes, and nanosheets. − Research demonstrates thatdipeptides composed of -histidine have potential as neuromodulators and neuroprotective agents. , Additionally, structures composed of alanine, such as A 6 R, exhibit antimicrobial characteristics . Therefore, the experimental work carried out by Castelletto et al investigated the self-assemblyprocess of A 6 H structures, demonstrating that, when mixed with water, they can formnanostructures such as ribbons and sheets.…”