Translocation of Hydrophobic Polyelectrolytes under Electrical Field: Molecular Dynamics Study.

ABSTRACT: We studied the translocation of polyelectrolyte (PE) chains driven by an electric field through a pore by means of molecular dynamics simulations of a coarse-grained HP model mimicking high salt conditions. Charged monomers were considered as polar (P) and neutral monomers as hydrophobic (H). We considered PE sequences that had equally spaced charges along the hydrophobic backbone. Hydrophobic PEs were in the globular form in which H-type and P-type monomers were partially segregated and they unfolded in order to translocate through the narrow channel under the electric field. We provided a quantitative comprehensive study of the interplay between translocation through a realistic pore and globule unraveling. By means of molecular dynamics simulations, incorporating realistic force fields

SUBMITTER: Kim S 

PROVIDER: S-EPMC10255193 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature