The interaction between nanomaterials and phospholipid membranes underlies many emerging biological applications. To what extent hydrophilic phospholipid heads shield the bilayer from integration of hydrophobic nanomaterials remains unclear, and this...

The α-Synuclein (α-Syn) plays an important role in the pathology of Parkinson’s disease (PD), and its oligomers and fibrils are toxic to the nervous system. As organisms age, the cholesterol content in biological membranes increases, which is a potential cause of PD. Cholesterol may affect the membrane binding of α-Syn and its abnormal aggregation, but the mechanism remains unclear. Here, we present our molecular dynamics simulation studies on the interaction between α-Syn and lipid membranes, with or without cholesterol. It is demonstrated that cholesterol provides additional hydrogen bond interaction with α-Syn; however, the coulomb interaction and hydrophobic interaction between α-Syn and lipid membranes could be weakened by cholesterol. In addition, cholesterol leads to the shrinking of lipid packing defects and the decrease of lipid fluidity, thereby shortening the membrane binding region of α-Syn. Under these multifaceted effects of cholesterol, membrane-bound α-Syn shows signs of forming a β-sheet structure, which may further induce the formation of abnormal α-Syn fibrils. These results provide important information for the understanding of membrane binding of α-Syn, and they are expected to promote the bridging between cholesterol and the pathological aggregation of α-Syn.

(1) The COF-SILMs show excellent CO2 selectivity over N2, and gas permeability. (2) It was revealed that the anions act as gatekeepers for the gas transport across membranes.

Vesicle structures assembled from short peptides are superb carriers for drug delivery. Modifying peptides with photo-responsive azobenzene (azo) moieties is expected to generate smart vesicles that could release cargos under...

Silane is known as an effective coating for enhancing the resistance of concrete to harmful acids and radicals that are usually produced by the metabolism of microorganisms. However, the mechanism of silane protection is still unclear due to its nanoscale attributes. Here, the protective behavior of silane on the calcium silicate hydrate (C–S–H) surface is examined under the attack environment of nitrate/sulfate ions using molecular dynamics simulations. The findings revealed that silane coating improved the resistance of C–S–H to nitrate/sulfate ions. This resistance is considered the origin of silane protection against harmful ion attacks. Further research on the details of molecular structures suggests that the interaction between the oxygen in the silane molecule and the calcium in C–S–H, which can prevent the coordination of sulfate and nitrate to calcium on the C–S–H surface, is the cause of the silane molecules’ strong adsorption. These results are also proved in terms of free energy, which found that the adsorption free energy on the C–S–H surface followed the order silane > sulfate > nitrate. This research confirms the excellent protection performance of silane on the nanoscale. The revealed mechanism can be further used to help the development of high-performance composite coatings.