Design and analysis of polypeptide nanofiber using full atomistic Molecular Dynamic

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

“…For fibers cases, the use of a short fiber may obscure interpretations of ripple and twist effects, as the fiber’s ends are confined within the same degree of freedom. This effect was demonstrated by de Andrade et al , For membranes, restricting the simulation area of the membrane creates constraints at the membrane edges that may hinder the converged analysis of a structural or energetic property. However, choosing the dimensions of the simulated structure and managing computational costs are challenging balancing acts.…”

“…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.…”

Polar Zipper on a Peptide Nanomembrane: A Characterization by Potential of Mean Force

“…Among the architectures found in the peptide scenario, ,,,,,− the nanomembranes stand out. In addition to having several applications, ,− understanding the nanomembranes’ self-organization can help in the formation of more complex architectures .…”