Systematic coarse-grained modeling of complexation between small interfering RNA and polycations.

摘要: All-atom molecular dynamics simulations can provide insight into the properties of polymeric gene-delivery carriers by elucidating their interactions and detailed binding patterns with nucleic acids. However, to explore nanoparticle formation through complexation these polymers acids study behavior at experimentally relevant time length scales, a reliable coarse-grained model is needed. Here, we systematically develop such for small interfering RNA (siRNA) grafted polyethyleneimine copolymers, promising candidate siRNA delivery. We compare predictions this all-atom demonstrate that it capable reproducing patterns, charge characteristics, water release kinetics. Since accelerates one two orders magnitude, will make possible quantitatively investigate involving multiple molecules cationic copolymers.