Self-assembly of cyclic grafted copolymers with rigid rings and their potential as drug nanocarriers

Self-assembly of rigid amphiphilic graft cyclic-brush copolymers to nanochannels using dissipative particle dynamics simulation

“…For the self-assembly process of nanochannels, cyclic molecules that tend to be planar are good monomers for self-assembly. 21,32 However, a theoretical gap persists in computational simulations of the self-assembly process of nanochannel aggregation. In order to obtain a stable planar ring structure, we set the model as a rigid body, which replaces the general bond potential and makes the structure more stable.…”

“…Moreover, some studies have found that rigidity characteristics are of great significance for the cyclization of cyclic macromolecules as well. 22,[32][33][34][35] In this study, 605 dynamic models were designed. Of these, 240 models were employed to investigate the influence of the interaction parameters related to hydrophobic beads on the self-assembly process, 240 models were dedicated to studying the effects of the interaction parameters related to hydrophilic beads, and the remaining 125 models were designed to explore the effects of the AGCC size and concentration.…”

Copolymer-Functionalized Cellulose Nanocrystals as a pH- and NIR-Triggered Drug Carrier for Simultaneous Photothermal Therapy and Chemotherapy of Cancer Cells

“…Dissipative particle dynamics (DPD) simulation, as a mesoscopic coarse-grained method, was used to investigate the dispersion in aqueous solution, drug distribution, and endocytosis kinetics of drug carriers. In the simulation, the repeat units or cluster of molecules were grouped together, and represented by a single bead, for larger time and length scales than the typical molecular dynamics approach. − In this work, the drug carrier was composed of a rod-shaped CNC core made from the face-centered cubic unit cells of CNC beads and 570 graft copolymers of PCL- b -PDMAEMA with four CL beads connected by six DMAEMA beads. The length and diameter of the rod-like core were 14 and 4 r c ( r c is the DPD length unit), respectively.…”

A computational study of the influence of nanoparticle shape on clathrin-mediated endocytosis

“…In previous work, numerous results have indicated that the physicochemical properties of NPs 12 such as size, [13][14][15][16][17][18] shape, [19][20][21][22][23][24][25] stiffness [26][27][28][29][30] and surface property [31][32][33][34] can affect their internalization pathway and efficiency. In particular, experimental studies demonstrated that CME is size-dependent internalization of NPs.…”