Title:Tell Me Something I Do Not Know. Multiscale Molecular Modeling of Dendrimer/ Dendron Organization and Self-Assembly In Gene Therapy
VOLUME: 19 ISSUE: 29
Author(s):P. Posocco, E. Laurini, V. Dal Col, D. Marson, K. Karatasos, M. Fermeglia and S. Pricl
Affiliation:MOSE-DI3, University of Trieste, Via Valerio 10, 34127 Trieste, Italy.
Keywords:Multiscale molecular modeling, dendrimers, dendrons, self-assembly, gene therapy
Abstract:Due to the relative easy synthesis and commercial availability, nanovectors based on dendrimers and dendrons are among the
most utilized non-viral vectors for gene transfer. Contextually, 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 vital (and perhaps otherwise unattainable) molecular information about the interactions of these nanovectors with their
nucleic acid cargoes. In the present work, we aim at reviewing our own efforts in the field of multiscale molecular modeling of these interesting
materials. In particular, our originally developed computational recipes will be presented, and the link between simulations and
experiments will be described and discussed in detail. This review is written by computational scientists for experimental scientists, with
the specific purpose of illustrating the potentiality of these methodologies and the usefulness of multiscale molecular modeling as an
innovative and complementary tool in their current research.
