Polymer translocation through a nanopore: a two-dimensional Monte Carlo simulation

Translocation of a Polymer through a Nanopore across a Viscosity Gradient

The translocation of a polymer through a pore in a membrane separating fluids of different viscosities is studied via several computational approaches. Starting with the polymer halfway, we find that as a viscosity difference across the pore is introduced, translocation will predominately occur towards one side of the membrane. These results suggest an intrinsic pumping mechanism for translocation across cell walls which could arise whenever the fluid across the membrane is inhomogeneous. Somewhat surprisingly, the sign of the preferred direction of translocation is found to be strongly depend…

Multiscale modeling of biopolymer translocation through a nanopore

We employ a multiscale approach to model the translocation of biopolymers through nanometer size pores. Our computational scheme combines microscopic Langevin molecular dynamics (MD) with a mesoscopic lattice Boltzmann (LB) method for the solvent dynamics, explicitly taking into account the interactions of the molecule with the surrounding fluid. Both dynamical and statistical aspects of the translocation process were investigated, by simulating polymers of various initial configurations and lengths. For a representative molecule size, we explore the effects of important parameters that enter …

利用拥挤介质和聚合物长度不对称性控制聚合物易位

Controlling polymer translocation with crowded medium and polymer length asymmetry

本文通过 Langevin 动力学模拟研究自由、单侧和双侧拥挤环境中的聚合物孔道易位，揭示链长不对称、拥挤尺寸与填充分数对易位概率和方向的调控机制。

Event distributions of polymer translocation

We present event distributions for the polymer translocation obtained by extensive Langevin dynamics simulations. Such distributions have not been reported previously and they provide new understanding of the stochastic characteristics of the process. We extract at a high length scale resolution distributions of polymer segments that continuously traverse through a nanoscale pore. The obtained log-normal distributions together with the characteristics of polymer translocation suggest that it is describable as a multiplicative stochastic process. In spite of its clear out-of-equilibrium nature …

Translocation through a narrow pore under a puling force

We employ a three-dimensional molecular dynamics to simulate translocation of a polymer through a nanopore driven by an external force. The translocation is investigated for different three pore diameter and two different external forces. In order to see the polymer and pore interaction effects on translocation time, we studied 9 different interaction energies. Moreover, to better understand the simulation results we investigate polymer center of mass, shape factor and the monomer distribution through the translocation. Our results unveil that while increasing the polymer-pore interaction ener…

Unifying model of driven polymer translocation

We present a Brownian dynamics model of driven polymer translocation, in which non-equilibrium memory effects arising from tension propagation (TP) along the cis side subchain are incorporated as a time-dependent friction. To solve the effective friction, we develop a finite chain length TP formalism, expanding on the work of Sakaue [Sakaue, PRE 76, 021803 (2007)]. The model, solved numerically, yields results in excellent agreement with molecular dynamics simulations in a wide range of parameters. Our results show that non-equilibrium TP along the cis side subchain dominates the dynamics of d…

Critical evaluation of the computational methods used in the forced polymer translocation

In forced polymer translocation, the average translocation time, $τ$, scales with respect to pore force, $f$, and polymer length, $N$, as $τ\sim f^{-1} N^β$. We demonstrate that an artifact in Metropolis Monte Carlo method resulting in breakage of the force scaling with large $f$ may be responsible for some of the controversies between different computationally obtained results and also between computational and experimental results. Using Langevin dynamics simulations we show that the scaling exponent $β\le 1 + ν$ is not universal, but depends on $f$. Moreover, we show that forced translocati…

Quantification of tension to explain bias dependence of driven polymer translocation dynamics

Motivated by identifying the origin of the bias dependence of tension propagation we investigate methods for measuring tension propagation quantitatively in computer simulations of driven polymer translocation. Here the motion of flexible polymer chains through a narrow pore is simulated using Langevin dynamics. We measure tension forces, bead velocities, bead distances, and bond angles along the polymer at all stages of translocation with unprecedented precision. Measurements are done at a standard temperature used in simulations and at zero temperature to pin down the effect of fluctuations.…