Themed collection Theoretical Modelling at Nano-bio Interfaces

Ruhong Zhou, Thomas Weikl and Yu-qiang Ma introduce the Nanoscale themed issue on Theoretical Modelling at Biointerfaces.

Boron nitride nanopores with circular, hexagonal, quadrangular and triangular shape were studied for their potential in DNA detection.

Aggregation of hydrophobic spherical nanoparticles in lipid membranes depends on nanoparticle size. Nanoparticles of ∼3 nm sense and induce membrane curvature.

Molecular dynamics simulations and electrophoresis experiments show that dsDNA can form a stable binding on the phosphorene surface through the terminal base pairs and adopt an upright orientation regardless of its initial configurations.

A nanoparticle needs to be both sharp and large enough in order to spontaneously pierce a membrane.

In this work, we reported a comprehensive study showing that protected copolymers can be harnessed to maximize the uptake difference between the cancer cells and the normal cells by using molecular simulations and in vitro experiments.

Non-specific protein adsorption represents a challenge for the design of efficient and safe nanoparticles for biomedical applications. An in silico method is presented to design ligands imparting protein resistance to functional surfaces.

DNA/GO functional structures have been widely used in biosensors, biomedicine and materials science.

The self-assembly was found to be more favoured in a vesicle-cell membrane, rather than in the bulk system. The result will contribute to a better understanding of the origin of life on the primitive Earth.

In-silico design & testing of nanoparticles for oral drug delivery applications.

The aggregation and disaggregation of A1H1 peptides is pH and temperature-dependent. The thermo- and pH-responsive properties of A1H1 aggregates may enable novel applications, such as drug delivery, diagnostics, tissue engineering, and biosensors.

Molecular dynamics simulations reveal how anionic surfactant SDS and heat unfold full-length proteins.

The migration of protein is regulated by the puckered surface of α-PC, resulting in quick and highly directional diffusion. In combination with the bio-compatibility, α-PC is expected to be a novel functional drug delivery agent in biomedical research.

Directional DNA transporting is realized by formation of in-plane nanomaterial heterojunction where the DNA maintains a stable helix structure. This phenomenon could guide the future studies of design of functional nano-heterojunctions for biomedical applications.

With the ever-increasing demand for graphene-based materials and their promising applications in numerous nanotechnologies, the biological effects of graphene on living systems have become crucial and ought to be well understood.

Electrostatically driven enzyme orientation leads to different enzyme activities and electron transfer rates on different charged surfaces.

Conditioning of grafting polymers, including their length, terminal charge, and grafting density, can result in different translocation processes of nanoparticles across the lung surfactant film.

Due to different interactions between lipids and proteins, a plasma membrane can segregate into different membrane domains.

Coassembly of dipeptides and FF leads to diverse nanostructures.

It is shown that L-Phe-capped Au(111) prefers to adsorb D-glucose and, similarly, D-Phe-capped Au(111) prefers to adsorb L-glucose.

Our simulations show that radial aggregation of proteins prevails over axial aggregation on membrane tubes.

Truncated carbon nanocones with a length comparable to the thickness of a vesicle membrane can self-insert into the membrane and cause cell-related toxicity.

With GQDs changed from non-polarized to highly polarized, the favorable location of GQDs in the simulation system translocated from the inner membrane region to the membrane–water interface.

Negatively charged lipids destabilize siRNA/PEI nanoparticles, which could adversely affect their gene delivery performance.

Tailoring the intrinsic properties can be a versatile strategy in optimizing the ligand–receptor binding towards advantageous biomedical applications.

Molecular dynamics simulation and experiments reveal that PEGylated MoS₂ triggers more sustained stimulation to macrophage than pristine MoS₂via slower/prolonged membrane penetration and stronger membrane adsorption.

This study suggests that the self-assembly of a template-mediated liposome (TML) can be utilized as a general method to produce liposomes with controlled sizes.

Combining molecular dynamics simulations and theoretical analysis, we reveal the importance of the magnitude and direction of the membrane bend in regulating curvature-mediated interactions and cooperative wrapping of multiple nanoparticles.