相关论文: Designing superselectivity in linker-mediated mult…

Nanoparticles with multiple ligands have been proposed for use in nanomedicine. The multiple targeting ligands on each nanoparticle can bind to several locations on a cell surface facilitating both drug targeting and uptake. Experiments…

We investigate the adsorption of a flexible polymer at a hexagonally patterned monolayer. All conformational polymer phases are identified, which enables the construction of a hyperphase diagram, parameterized by temperature and monolayer…

Multivalent particles competing for binding on the same surface can exhibit switch-like behaviour, depending on the concentration of receptors on the surface. When the receptor concentration is low, energy dominates the free energy of…

A key phase in the bridge design process is the selection of the structural system. Due to budget and time constraints, engineers typically rely on engineering judgment and prior experience when selecting a structural system, often…

Motivated by the fine compositional control observed in membraneless droplet organelles in cells, we investigate how a sharp binding-unbinding transition can occur between multivalent client molecules and receptors embedded in a porous…

We study the effect of density-assisted hopping on different dimerized lattice geometries, such as bilayers and ladder structures. We show analytically that the density-assisted hopping induces an attractive interaction in the lower…

We introduce DrugFlow, a generative model for structure-based drug design that integrates continuous flow matching with discrete Markov bridges, demonstrating state-of-the-art performance in learning chemical, geometric, and physical…

We present stacked organic lasing heterostructures made by different species of light-emitting electrospun fibers, each able to provide optical gain in a specific spectral region. A hierarchical architecture is obtained by conformable…

In this letter, we present the first experimental study of bridge structures in three-dimensional dry granular packings. When bridges are small, they are predominantly 'linear', and have an exponential size distribution. Larger,…

A quantitative model of the mobility of functionalized particles at the interface is pivotal to understanding important systems in biology and nanotechnology. In this work, we investigate the emerging dynamics of particles anchored through…

In this work the computer modeling has been used to show that longer ligands allow biological cells (e.g., blood platelets) to withstand stronger flows after their adhesion to solid walls. Mechanistic model of polymer-mediated…

The design of hybrid peptide-solid interfaces for nanotechnological applications such as biomolecular nanoarrays requires a deep understanding of the basic mechanisms of peptide binding and assembly at solid substrates. Here we show by…

Reversible crosslinking is a design paradigm for polymeric materials, wherein they are microscopically reinforced with chemical species that form transient crosslinks between the polymer chains. Besides the potential for self-healing,…

Nano-scale superconducting quantum interference devices (nano-SQUIDS) where the weak-links are made from nano-bridges --- i.e., nano-bridge--SQUIDs (NBSs) --- are one of the most sensitive magnetometers for nano-scale magnetometry. Because…

The energy landscape dictates pathways and outcomes in supramolecular selfassembly, yet harnessing it from the nano to the macro scales remains a major challenge. Here, we demonstrate liquid liquid phase separation (LLPS) as a powerful tool…

Sampling from unnormalized densities using diffusion models has emerged as a powerful paradigm. However, while recent approaches that use least-squares `matching' objectives have improved scalability, they often necessitate significant…

Low-energy structures of a hybrid system consisting of a polymer and an attractive nanowire substrate as well as the thermodynamics of the adsorption transition are studied by means of Monte Carlo computer simulations. Depending on…

We study the adsorption of semiflexible polymers such as polyelectrolytes or DNA on planar and curved substrates, e.g., spheres or washboard substrates via short-range potentials using extensive Monte-Carlo simulations, scaling arguments,…

We study the ultrasensitivity of multisite binding processes where ligand molecules can bind to several binding sites, considering more particularly recent models involving complex chemical reactions in phosphorylation systems such as…

Computational screening for new and improved catalyst materials relies on accurate and low-cost predictions of key parameters such as adsorption energies. Here, we use recently developed compressed sensing methods to identify descriptors…