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Posocco P.,Molecular Simulation Engineering MOSE Laboratory | Laurini E.,Molecular Simulation Engineering MOSE Laboratory | Dal Col V.,Molecular Simulation Engineering MOSE Laboratory | Marson D.,Molecular Simulation Engineering MOSE Laboratory | And 4 more authors.
Current Medicinal Chemistry | Year: 2012

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. © 2012 Bentham Science Publishers. Source


Marson D.,Molecular Simulation Engineering MOSE Laboratory | Dal Col V.,Molecular Simulation Engineering MOSE Laboratory | Posocco P.,Molecular Simulation Engineering MOSE Laboratory | Laurini E.,Molecular Simulation Engineering MOSE Laboratory | And 3 more authors.
Chemical and Biochemical Engineering Quarterly | Year: 2012

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 work, we aim at reviewing some of our own efforts in the field of multiscale molecular modeling of these fascinating materials. 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. Source

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