Abstract
Nanoparticles (NPs), owing to their ultrasmall size, have been extensively researched for potential applications in biomedicine. During their delivery and functionalization within the organism, they frequently interact with cells. The resulting nano-bio interfaces between the NPs and cell membrane play an important role in dominating the physiological effects of NPs. Therefore, understanding how the properties of NPs affect their nano-bio interface interactions with the cell membrane is important. Compared to experimental and theoretical analyses, simulations can provide atomic-level accuracy regarding dynamic changes in structure, which can reveal the mechanisms of nano-bio interface interactions for feasible modulation. Thus, we reviewed the current advances in nano-bio interfaces from the perspective of simulations. This study will determine how the properties of NPs affect their interactions with cell membranes to provide insights for the design of NPs and summarize their corresponding biomedical applications.
Highlights
Nanoparticles (NPs) are typically defined as particles of matter with a diameter between 1 and 100 nm, regardless of their morphological characteristics[1]
The PEGylated rigid NPs were fully wrapped by the cell membrane. They concluded that the main reasons were the large free energy penalty induced by PEG aggregation and ligand-free regions on the liposome surface (Fig. 5d). These studies provided fundamental insights into the endocytosis of NPs with different elasticities; that is, compared to soft NPs, rigid NPs tend to be transported across the membrane, which can help in designing NPs with high efficiencies for potential applications
Nano-bio interfaces between NPs and cell membranes occur widely in organisms. These nano-bio interfaces contain a series of time-dependent dynamic interactions, which dominate the physical and chemical interactions, kinetics, and thermodynamic exchanges between the NPs
Summary
Page 3 of 18 52 definition of the interactional parameters between beads, CG simulation methods mainly include CGMD and DPD. Each bead is converted from an atom group and represents the nature of its group, such as the polar hydrophilic and hydrophobic beads in the head and tail, respectively Their interactional parameters are determined in the Martini CG force field. In the AAMD simulation method, the parameter F is determined by a specific potential energy function U (which varies slightly in different force fields), following the equation F 1⁄4 À∇U. The basic theoretical principles of AAMD, CGMD, and DPD simulation methods are consistent (following Newton’s second law), but there are differences in the specific expression of interior parameters, especially F. To ensure physiological rationality and improve computational efficiency, the receptors and their corresponding ligands were simplified using beads on the cell membrane and surface of the NPs, respectively (Fig. 3a) They found that the size of the NPs determined whether endocytosis could be achieved.
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