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Due to their relative easy synthesis and commercial availability, nanovectors based on dendrimers and dendrons are among the most utilized non‐viral vectors for gene transfer. Concomitantly, recent advances in molecular simulations and computer architectures not only allow for accurate predictions of many structural, energetical, and eventual self‐assembly features of these nanocarriers per se, but are able to yield fundamental information about the interactions of these nanovectors with their nucleic acid cargoes at a molecular level. In this chapter, we aim at presenting some of our own, collaborative efforts in the field of multiscale molecular modeling of these fascinating materials. The contribution is written with the specific purpose of illustrating the potentiality of computational methodologies and the usefulness of multiscale molecular modeling as an innovative and complementary tool in the current experimental research.

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