Related papers: Pore-level Quantitative Structure-Activity Relatio…
Predicting bioactivity and physical properties of molecules is a longstanding challenge in drug design. Most approaches use molecular descriptors based on a 2D representation of molecules as a graph of atoms and bonds, abstracting away the…
Quantitative Structure-Activity Relationship (QSAR) modeling is key in drug discovery, but classical methods face limitations when handling high-dimensional data and capturing complex molecular interactions. This research proposes enhancing…
Poroelasticity can be classified with geophysics and describes the interaction between solids deformation and the pore pressure in a porous medium. The investigation of this effect is anywhere interesting where a porous medium and a fluid…
Porous membranes are thin solid structures that allow the flow to pass through their tiny openings, called pores. Flow inertia may play a significant role in several filtration flows of natural and engineering interest. Here, we develop a…
Ionic transport in nanopores is a fundamentally and technologically important problem in view of its occurrence in biological processes and its impact on novel DNA sequencing applications. Using microscopic calculations, here we show that…
Membrane pores are implicated in several critical functions, including cell fusion and the transport of signaling molecules for intercellular communication. However, these structural features are often difficult to probe directly. Droplet…
A deceptively simple descriptor, viz. the number of carbon / non-hydrogenic atoms present in a molecule, is proposed for the development of useful quantitative-structure-property-relationship (QSPR) models. It is tested in models pertaining…
Drying of fluids undergoing sol-gel transition in porous media, a process crucial for the consolidation of damaged porous structures in cultural heritage, often leads to skin formation at the surface. This phenomenon significantly hinders…
Modular quantum processors require a compiler to reason about two resources at the same time: local device connectivity and communication across QPUs. A mapping that is acceptable on a single coupling graph may be unsuitable for a modular…
We use a density functional approach to calculate the contact angle of the water model on a heterogeneous, graphite-like surface. The surface heterogeneity results from the pre-adsorption of a layer of spherical species. The pre-adsorbed…
We develop a semi-analytical model of self-diffusioosmotic transport in active pores, which includes advective transport and the inverse chemical reaction which consumes solute. In previous work (Phys. Rev. Lett. 129, 188003, 2022), we have…
Pairs of similar compounds that only differ by a small structural modification but exhibit a large difference in their binding affinity for a given target are known as activity cliffs (ACs). It has been hypothesised that quantitative…
Liquid-liquid phase separation of aqueous two-phase system (ATPS) is fundamental across physical and biological sciences. While well understood for passive systems, how this process is regulated by active agents such as motile bacteria…
Micro/nanoporous membranes have been used extensively in biological and medical applications associated with filtration, particle sorting, cell separation, and real-time sensing. Expanding its applications to microfluidics offers several…
Determining the structure of water adsorbed on solid surfaces is a notoriously difficult task, and pushes the limits of experimental and theoretical techniques. Here, we follow the evolution of water agglomerates on Fe3O4(001); a complex…
Efficient water transport through nanostructure membranes is essential for advancing filtration and desalination technologies. In this study, we investigate the flow of water through molybdenum disulfide (MoS$_{2}$) nanopores of varying…
A functional measure encompasses quantum corrections and is explored in the fluid/gravity correspondence. Corrections to response and transport coefficients in the second-order dissipative relativistic hydrodynamics are proposed, including…
Fluid flow through layered materials with different wetting behavior is observed in a wide range of applications in biological, environmental and technical systems. Therefore, it is necessary to understand the occuring transport mechanisms…
Apparent liquid permeability (ALP) in ultra-confined permeable media is primarily governed by the pore confinement and fluid-rock interactions. A new ALP model is required to predict the interactive effect of the above two on the flow in…
Microscopic (pore-scale) properties of porous media affect and often determine their macroscopic (continuum- or Darcy-scale) counterparts. Understanding the relationship between processes on these two scales is essential to both the…