Diphenylalanine peptides can form nanotubes through self-assembling and their versatility makes them potential candidate materials for wide applications. To further understand the diphenylalanine peptide nanotubes and the dynamics of its confined water molecules as well as the effect of the interactions between peptides and water molecules, comprehensive molecular dynamics (MD) simulation and state of the arts grand canonical Monte Carlo simulations with CHARMM36m force field and Drude polarizable force field are carried out. These confined water molecules are found to stabilize the nanotubes on the pore plane through the hydrogen bonds network. The transportation of these confined water molecules is found to follow Ficakian-type when taking them as a whole, the bound water move significant slower than the free water. Our results demonstrate that regarding available experimental results, the Drude polarizable force field gives better modeling of the dynamics of water molecules and the peptide nanotubes. This work provides detailed information on the diphenylalanine peptides nanotubes with models both implicitly and explicitly consideration of polarization. Meanwhile, these results can be a reference point for further improvement of the understanding of water dynamics in analogous peptide nanotubes.

Polarization effect on self-assembled diphenylalanine peptide nanotubes and the behavior of the confined water

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