Interactions of neutral gold nanoparticles with DPPC and POPC lipid bilayers: simulation and experiment

Abstract

Molecular dynamics simulations of neutral gold nanoparticles (AuNPs) interacting with dipalmitoylphosphatidylcholine (DPPC) and 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) membranes were studied using a model system.

How does aggregation of doxorubicin molecules affect its solvation and membrane penetration?

“…This showed that the process of DOX entering the membrane from the water phase faces a free energy barrier that needs to be overcome. 90,91 Also, no appreciable changes were observed in the analysis of RDF plots and snapshots when compared to previous results as shown in Fig. S18 and S19A (ESI †).…”

Atomistic Molecular Dynamics Simulation Study on the Interaction between Atomically Precise Thiolate-Protected Gold Nanoclusters and Phospholipid Membranes

“…The PMF is the free energy potential energy surface along the reaction coordinate, which reflected the free energy change of Au NCs transmembrane process. Zolghadr calculated the PMF to gain the free-energy barriers of the transmembrane process of neutral Au NPs with large size, and the result showed that the free-energy barrier of neutral Au NPs permeating from the water phase to the hydrophilic surface of the phospholipid membranes was about 62 kJ mol –1 . Shimizu calculated the PMF of the interaction process of Au NPs with anion membranes (asymmetric structure) by the coarse-grained molecular dynamics simulation, and the result indicated that Au NPs needed to overcome 185 kJ mol –1 free energy barrier to penetrate the phospholipid membranes.…”

“…Attaching and penetrating Au NCs on the biological systems was the first step of realizing the function of gold nanomaterials. So far, a lot of studies had been performed on the study of the interaction process amid Au NCs with phospholipid membranes through experimental methods and molecular simulation technologies. − Experimentally, different ligand protected gold nanoclusters or nanoparticles were synthesized and used to study phospholipid membranes penetration efficiency and transmembrane process. It was found that the Au NCs entered the cell membrane via different mechanisms such as the endocytosis or direct penetration, depending on the size of NCs. ,, The change proportion of ligands such as sodium-dodecyl-sulfonate (MUS) and n -octane (OT) significantly affected the penetration and internalization process of gold nanoparticles. − ,, Specifically, the mixed MUS and OT ligands modified gold nanoparticles demonstrated a rapider membrane internalization process than the single ligand modified nanoparticles. − , The mixed ligands with a “striated” configuration can promote the penetration of gold nanoparticles into phospholipid membranes. ,, …”

Interaction mechanism of egg derived peptides RVPSL and QIGLF with dipalmitoyl phosphatidylcholine membrane: microcalorimetric and molecular dynamics simulation studies

“…The peptides were placed on top of the DPPC membrane so that the peptides entered the bilayer perpendicularly. The direction in which the peptides enter the membrane we defined as the Z‐direction 28 . The TIP3P water model was selected to describe water molecules.…”

“…The direction in which the peptides enter the membrane we defined as the Z-direction. 28 The TIP3P water model was selected to describe water molecules. All simulations were performed with periodic boundary conditions applied in the X and Y directions.…”