Molecular Dynamics Simulations of Self-Assembled E(SW)E Peptide Nanofibers: Implications for Drug Delivery and Biomimetic Material Design.

This work investigates the molecular dynamics of the peptide nanofiber E(SW)E, a biomolecule/structure in an aqueous solution, characterized by hydrophilic and hydrophobic contrasts. Through classical molecular dynamics simulations, the study examines the energetic, structural, and dynamic properties of this nanofiber, with a focus on energetic and hydrogen bond (HB) interactions between peptides and peptide-water. Simulations of different fiber lengths indicate that larger models exhibit increased structural stability and longer HB lifetimes, contributing to enhanced fiber flexibility and integrity. Additionally, the analysis of the mass density profile along the nanofiber length reveals local decreases (but not zero) in mass density. The results further emphasize the potential of these structures for applications in ion and drug transport due to their hydrophobic core and hydrophilic surface. This work provides a comprehensive understanding of molecular interactions in self-assembled bionanomaterials in aqueous solutions.