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Molecular Dynamics (MD) simulations can provide a glimpse of complex atomistic and molecular events at the interface of biomaterials and biosystems. Gene therapy efforts that deploy biomaterial mediated delivery of nucleic acids could benefit immensely from such MD simulations. These efforts most commonly employ supramolecular assembly whose structure is highly dynamic and influential in the final outcomes. By careful analysis of the behavior of constituting elements, one can visualize the assembly as it makes its way though biosystems. We highlight the beneficial information to be gained from MD studies in this short perspective and outline a vision for future activity in the field.