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Article Dans Une Revue Journal of Chemical Information and Modeling Année : 2017

Digitizing Poly- l -lysine Dendrigrafts: From Experimental Data to Molecular Dynamics Simulations

Résumé

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. This methodology 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 the in silico exploration of dendrigrafts and hyper-branched polymers

Domaines

Chimie organique
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Dates et versions

hal-01814838 , version 1 (13-06-2018)

Identifiants

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Jean-Patrick Francoïa, Jean-Christophe Rossi, Gerald Monard, Laurent Vial. Digitizing Poly- l -lysine Dendrigrafts: From Experimental Data to Molecular Dynamics Simulations. Journal of Chemical Information and Modeling, 2017, 57 (9), pp.2173 - 2180. ⟨10.1021/acs.jcim.7b00258⟩. ⟨hal-01814838⟩
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