Coarse-Grained Simulation of Polycation/DNA-Like Complexes: Role of Neutral Block

Abstract

Complexes formed by polycations and DNA are of great research interest because of their prospective application in gene therapy. Whereas the applications of multiblock based polycation generally exhibit promising features, a thorough understanding on the effect of neutral block incorporated in polycation is still lacking. By using coarse-grained dynamics simulation with the help of a simple model for solvent mediated interaction, we perform a theoretical study on the physicochemical properties of various polyplexes composed of a single DNA-like polyanion chain and numbers of linear polycationic chains with different modifications. By analyzing various properties, we find the hydrophobic/hydrophilic modifications of linear polycations may bring an improvement on one aspect of the properties as gene carrier but also involve a trade-off with another one. In particular, polycation with a hydrophobic middle block and a hydrophilic tail block display distinct advantages among di- and triblock linear polycations as gene carrier, while careful design of the hydrophobic block should be made to reduce the zeta potential. The simulation results are compared with available experimental data displaying good agreements.

Protection of Double-Stranded RNA via Complexation with Double Hydrophilic Block Copolymers: Influence of Neutral Block Length in Biologically Relevant Environments

“…It surrounds the electrostatically collapsed interpolyelectrolyte core comprising the dsRNA and PQDMAEMA, as previously predicted by coarse-grained simulation. 36 Beyond steric stabilization, the hydrophilic corona formed by the PDMA block has the potential to provide further protection for the genetic material. 36 It is important, however, to highlight that in all of these systems, the number of dsRNA chains within each of the polyplexes may not be constant, and this will play an important role in determining the size of the resulting polyplexes.…”

“… 36 Beyond steric stabilization, the hydrophilic corona formed by the PDMA block has the potential to provide further protection for the genetic material. 36 It is important, however, to highlight that in all of these systems, the number of dsRNA chains within each of the polyplexes may not be constant, and this will play an important role in determining the size of the resulting polyplexes. Previous studies on the structure and morphology of interpolyelectrolyte complexes formed between cationic and anionic polyelectrolytes have revealed a dependence on the polymer composition with respect to neutral block length.…”

Molecular dynamics study on the mechanism of polynucleotide encapsulation by chitosan

“…For example, Zhan et al . 31 reported that the hydrophobic/hydrophilic modifications of linear polycations may bring improvement on its properties as gene carrier. Ding et al .…”

Predicting Adhesive Free Energies of Polymer--Surface Interactions with Machine Learning

“…We utilize model polymer chains containing 20 backbone beads based on the classic model of Kremer and Grest, 33 which has been widely utilize to investigate polymer interfacial properties. 32,[34][35][36] The pair interaction between beads is described via a 12-6 Lennard-Jones (LJ) potential:…”