Abstract
Despite of a growing use of the poly-L-lysine dendrigrafts in biomedical applications , a deeper understanding of the molecular level properties of these macromolecules is missing. Herein, we report a simple methodology for the construction of three dimensional structures of poly-L-lysine dendrigrafts, and the subsequent investigation of their structural features using microsecond molecular dynamics simulations. Thismethodology relies on the encoding of the polymers– experimental characterizations (i.e.composition, degrees of polymerization, branching ratios, charges) into alphanumeric strings that are readable by the Amber simulation package. Such an original approach opens avenues toward thein silico exploration of dendrigrafts and hyper-branched polymers