Molecular Dynamics Simulations for Polymer Systems.

Abstract

Molecular dynamics simulation studies of the translocationof charged homopolymers of length, N, driven by an electric potential gradient through a channel have been performed. We find that the translocation time, tau, displays an inverse power dependence on the temperature of the simulation tau similar to (T - T-0)(-7/4), which is in very good agreement with experimental results. In addition, the dependence of tau on the driving field strength and the velocity of translocation on the polymer length N have also been obtained. The results suggest that such minimalist models are useful in modelling biological processes and that the molecular dynamics method is a suitable approach for carrying out these simulations.