Tell Me Something I Do Not Know. Multiscale Molecular Modeling of Dendrimer/ Dendron Organization and Self-Assembly In Gene Therapy

Author(s): P. Posocco, E. Laurini, V. Dal Col, D. Marson, K. Karatasos, M. Fermeglia, S. Pricl

Journal Name: Current Medicinal Chemistry

Volume 19 , Issue 29 , 2012

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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.

Keywords: Multiscale molecular modeling, dendrimers, dendrons, self-assembly, gene therapy

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Article Details

Year: 2012
Published on: 10 October, 2012
Page: [5062 - 5087]
Pages: 26
DOI: 10.2174/0929867311209025062
Price: $65

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