(496) Molecular Dynamics Investigation of Poloxamer/Alginate Hydrogel with Neomycin Sulfate

Introduction: We previously reported a 3D bioprinted hydrogel comprised of Poloxamer 407 (P407)/ alginate, containing neomycin sulfate (NMS) for treatment of surface wounds. [1] The purpose of this study is to explore molecular interactions and energetics of the system using coarse grained (CG) martini representations of hydrogel components. GROMACS simulations of the hydrogel with representations of a lipid bilayer and bacterial cell wall were conducted to elucidate the critical molecular interactions underlying hydrogel properties at a macromolecular level.