Controllable synthetic molecular channels: biomimetic ammonia switch.

摘要: We use molecular dynamics simulations combined with iterative screening to test if one can design mechanically controllable and selective pores. The first model pore is formed by two stacked carbon nanocones connected aliphatic chains at their open tips, in analogy aquaporins. It turns out that when nanocone gradually rotated respect the other, alter size of nanopore cone tips control flow rates liquid pentane through it. second nanotubes joined a cylindrical structure antiparallel peptides. By application torque nanotubes, while holding we reversibly fold peptides into forward or backward-twisted barrels. have modified internal residues these barrels make pores controllable. Eventually, found folded configurations has very different transmission for hydrated NH(3) molecules.