Energetic and Frictional Effects in the Transport of Ions in a Cyclic Peptide Nanotube

The effects of geometric restraints and frictional parameters on the energetics and dynamics of ion transport through a synthetic ion channel are investigated using molecular dynamics (MD) simulations for several different ions. To do so, potential of mean force profiles and position‐dependent diffusion coefficients for Na+, K+, Ca2+, and Cl− transport through a simple cyclic peptide nanotube, which is composed of 4× cyclo[−(D‐Ala‐Glu‐D‐Ala‐Gln)2−] rings, are calculated via an adaptive biasing force MD simulation method and a Baysian inference/Monte Carlo algorithm. Among the restraints and parameters examined in this work, the radius parameter used in the flat‐bottom half‐harmonic restraint at the entrance and exit to channel has a great effect on the energetics of ion transport through the variation of entropy in the outside of the channel. The diffusivity profiles for the ions show a strong dependence on the damping coefficient, but the dependence on the coefficient becomes minimal inside the channel, indicating that the most important factor which affects the diffusivity of ions inside the channel is local interactions of ions with the structured channel water molecules through confinement.