مشخصات پژوهش

In this study, molecular dynamics simulation was used to explore the structural characteristics and the transport performance of water molecules of cyclic peptide nanotubes (CPNTs). MD simulation was used to explain how the hydrophobic modification of functional group affects the structure, channel volume, interior affinity, and transportation behavior of water in CPNTs. Pressure-driven water flow through CPNTS Different sequences ranging from 10 to 50 nm is simulated. We show CPNTs modified by replacing LGlycine or D- Glycine groups with an L- Alanine or DAlanine has a negligible effect on the resulting mass flow rate.