Development of a MARTINI Coarse-Grained Model of the Rosette Nanotubes

A significant challenge in healthcare is providing effective treatments with minimal side effects. This is particularly true in chemotherapies, where side effects can range from nausea to chemo-induced seizures. As a result, the area of nanotechnology can provide targeted drug delivery systems to boost the efficacy of the drugs and potentially minimize the side effects for more personalized treatment. To develop these systems, building models can complement experiments and provide guidance on which systems could be more effective to reduce research and development costs and potentially speed up the process. In this paper, the first-of-its-kind coarse-grained MARTINI v2.2 model of a biocompatible rosette nanotube was developed, tested, and compared to previ- ous simulation and experimental work. The coarse-grained model structure was in good agreement with the all-atom structure based on the nanotube characterizations performed (eg. axial rise was approximately 0.39 nm, which is close to experimen- tal values). However, more optimization is needed, especially for when the RNT is functionalized.