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 inside the channel, we investigated the translocation dynamics of PEs at various solvent conditions. Starting from the captured conformations, we obtained distributions of waiting times and drift times at various solvent conditions. The shortest translocation time was observed for the slightly poor solvent. The minimum was rather shallow, and the translocation time was almost constant for medium hydrophobicity. The dynamics were controlled not only by the friction of the channel, but also by the internal friction related to the uncoiling of the heterogeneous globule. The latter can be rationalized by slow monomer relaxation in the dense phase. The results were compared with those from a simplified Fokker–Planck equation for the position of the head monomer.

pNIPAm-Based pH and Thermoresponsive Copolymer Hydrogel for Hydrophobic and Hydrophilic Drug Delivery

“…Similarly, the respective swelling-deswelling behaviors of pNIPAm-co-pGMA and pNIPAm-co-pGMA-Mela hydrogel samples were determined by DLS analysis at 25 • C and 45 • C. As displayed in Figure 5A, the pNIPAm-co-pGMA copolymer sample showed no noticeable particle size changes at 25 • C, whereas significant microparticles were formed at 45 • C. The same observation was noted for the melamine-functionalized pNIPAm-co-pGMA-Mela hydrogel sample (Figure 5B). These results suggest that the pNIPAm-co-pGMA-Mela hydrogel is thermoresponsive and undergoes a significant phase transition at the above LCST (Figure 5C) [30].…”

“…The same observation was noted for the melamine-functionalized pNIPAm-co-pGMA-Mela hydrogel sample ( Figure 5 B). These results suggest that the pNIPAm-co-pGMA-Mela hydrogel is thermoresponsive and undergoes a significant phase transition at the above LCST ( Figure 5 C) [ 30 ].…”