Structural behavior of phenylalanine–tryptophan peptide nanotubes at anhydrous conditions: a theoretical investigation

Abstract

We study the structural behavior of peptide nanotubes formed by zwitterionic molecules under water-unfilled condition. The study is conducted via density functional-based tight-binding molecular dynamics simulations. During the simulation, each molecule that forms the peptide subunit keeps the zwitterionic structure stable without the presence of an external factor even at considerable temperatures. With our results, we can thus speculate on the temperature range the system will work without undergoing the degradation process and thus be safely used in possible applications.