Modeling, energetic and structural analysis of peptide membranes formed by arginine and phenylalanine (R2F4R2) using fully atomistic molecular dynamics

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

“…Recent studies have highlighted the importance of HBs in maintaining membrane structures, influencing the arrangement of certain amino acids. , HBs also play a role in permeability properties, as they can form between water molecules and polar groups in the membrane structure, allowing for hydration of these structures. These bonds can be formed and broken enabling changes and adaptation of the membrane structure. Figure represents the HBs after 100 ns of MD simulation for model A 6 H-11.…”

“…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.…”

“…Theoretical and experimental studies have indicated the significant potential of amphiphilic structures in the formation of nanostructured materials. 1 − 4 These structures can be incorporated into biologically active materials, making them highly applicable in the field of biomaterials. 5 , 6 Recent articles further underscore that amphiphilic structures are capable of giving rise to variousmaterials, including micelles, nanotubes, and nanosheets.…”