“…Complex formations of a double-stranded DNA with associating molecules such as proteins, NPs, dendrimers, and polyamines have been investigated extensively using computer simulations with various models at different scales. ,,,,− MD simulations using all-atom models have provided detailed information on DNA binding with proteins and NPs. − However, all-atom MD simulations are too time-consuming and computationally demanding to investigate the dynamic process of DNA bending and wrapping around proteins and NPs, except for a few recent works. , Simple physics-based models of DNA and NPs have also been used to investigate DNA bending and wrapping around a cationic NP, where DNA is modeled as a semiflexible polymer chain and NP as a charged sphere. ,,,,− Due to the simplicity of the molecular description, simulations of long-time and large-scale processes concerning DNA wrapping have been enabled. In particular, by using a polymer chain model of DNA with flexibility variation, it was shown that a cationic NP wrapped around by DNA rolls along the DNA from less flexible to more flexible regions to reduce the elastic energy of DNA bending. , However, several critical assumptions were made regarding the molecular interactions of DNA and an NP.…”