Molecular dynamics study of hydrogen bond in peptide membrane at 150–300 K

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

“…MD simulations results show that the I 3 X GK nanomembranes are very stable mainly due to the formation of numerous HBs between the peptides, forming a network consistent with the previous work. ,, As shown in Figure , in polar nanomembranes, the formation of polar zippers occurs, laterally linking the neighboring β-sheets. Then, due to the high computational cost of the methodology used to obtain configurations and free energy calculations, we selected a small region where polar zippers are present.…”

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.…”