Learn More
Wrapping dendrimer-like soft nanoparticles by cell membrane is an essential event in their endocytosis in drug and gene delivery, but this process remains poorly elucidated. Using computer simulations and theoretical analysis, we report the detailed dynamics of the process in which a lipid bilayer membrane fully wraps a dendrimer-like soft nanoparticle. By(More)
Flexibility or rigidity of the linker between two fused proteins is an important parameter that affects the function of fusion proteins. In this study, we constructed a linker library with five elementary units based on the combination of the flexible (GGGGS) and the rigid (EAAAK) units. Molecular dynamics (MD) simulation showed that more rigid units in the(More)
Janus nanoparticles with two chemically different compartments have been shown to be a unique class of building blocks in solution. Here we perform mesoscale simulations to explore the self-assembly of Janus nanoparticles with widely varying architectures in diblock copolymers. We demonstrate that the coassembly of these amphiphilic building blocks forms(More)
Dendrimers have successfully proved themselves as functional nanodevices for drug delivery because they can render drug molecules a greater water solubility, bioavailability, and biocompatibility. It has recently been suggested that the structural changes of cell membranes (e.g., local lipid density and actual pore or hole) could affect the permeability(More)
Recent studies suggest the great promise of functionalized nanosized graphene in biomedical applications, but the transmembrane translocation mechanisms of this two-dimensional nanomaterial have remained poorly understood. Understanding how graphene interacts with cell membrane is related to the fundamental biological responses and cytotoxicity, and is(More)
Clarifying the mechanisms of cellular interactions of graphene family nanomaterials is an urgent issue to the development of guidelines for safer biomedical applications and to the evaluation of health and environment impacts. By combining large-scale computer simulations, theoretical analysis, and experimental discussions, here we present a systematic(More)
Using computational modeling, we suggest and demonstrate a novel class of building blocks for nanoparticle self-assembly, that is, shape-shifting patchy nanoparticles. These nanoparticles are designed by harnessing dynamic covalent bonds between nanoparticles and patches decorated on them. The breaking and reforming of these bonds in response to their(More)
Mesoscale simulations are performed to study the complexes between a dendrimer and a vesicle of amphiphilic molecules. In particular, the assembled structures and dynamics of these complexes are investigated by tuning vesicle size and the surface tension of vesicle membrane. Our simulations demonstrate that a dendrimer-based bulge containing amphiphilic(More)
Focusing on the off-critical condition, the quench depth dependence of surface-directed phase separation in the polymer binary mixture is numerically investigated by combination of the Cahn-Hilliard-Cook theory and the Flory-Huggins-de Gennes theory. Two distinct situations, i.e., for the wetting, the minority component is preferred by the surface and the(More)
Clusters with diverse structures and functions have been used to create novel cluster-assembled materials (CAMs). Understanding their self-assembly process is a prerequisite to optimize their structure and function. Herein, two kinds of unlike organo-functionalized inorganic clusters are covalently linked by a short organic tether to form a dumbbell-shaped(More)