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Kinetic equations describe physical processes in a high-dimensional phase space and are often simulated using Markov process-based Monte Carlo routines. The quantities of interest are typically defined on the lower-dimensional position…
A thresholded Gaussian random field model is developed for the microstructure of porous materials. Defining the random field as a solution to stochastic partial differential equation allows for flexible modelling of non-stationarities in…
Recently, bacterial nanocellulose (BNC), a biological material produced by non-pathogenic bacteria that possesses excellent material properties for various medical applications, has received increased interest as a carrier system for drug…
Molecular communications is a promising framework for the design of controlled-release drug delivery systems. In this framework, drug carriers are modeled as transmitters, the diseased cells as absorbing receivers, and the channel between…
Within the linearized three-dimensional theory of polymer gels, we consider a sequence of problems formulated on a family of cylindrical domains whose height tends to zero. We assume that the fluid pressure is controlled at the top and…
A pharmacological effect of a drug on cells, organs and systems refers to the specific biochemical interaction produced by a drug substance, which is called its mechanism of action. Drug repositioning (or drug repurposing) is a fundamental…
The lifting effect of an effervescent tablet in the water is ideal for educational purposes, because it combines various mathematical and physical principles. We developed a mathematical toy model for the time evolution of the buoyancy and…
Polymer-based long-acting injectables (LAIs) have transformed the treatment of chronic diseases by enabling controlled drug delivery, thus reducing dosing frequency and extending therapeutic duration. Achieving controlled drug release from…
Gas separation using polymer membranes promises to dramatically drive down the energy, carbon, and water intensity of traditional thermally driven separation, but developing the membrane materials is challenging. Here, we demonstrate a…
We are interested in the numerical solution of nonsymmetric linear systems arising from the discretization of convection-diffusion partial differential equations with separable coefficients and dominant convection. Preconditioners based on…
Prediction of solubility has been a complex and challenging physiochemical problem that has tremendous implications in the chemical and pharmaceutical industry. Recent advancements in machine learning methods have provided great scope for…
The research is important for a molecular theory of liquid and has a wide interest as an example solving the problem when dynamic parameters of systems can be indirectly connected with their equilibrium properties. In frameworks of the…
We develop a physiologically-based lattice model for the transport and metabolism of drugs in the functional unit of the liver, called the lobule. In contrast to earlier studies, we have emphasized the dominant role of convection in…
The research is important for a molecular theory of liquid and has a wide interest as an example solving the problem when dynamic parameters of systems can be indirectly connected with their equilibrium properties. In frameworks of the…
Much work has been devoted to analysing thermodynamic models for solid dispersions with a view to identifying regions in the phase diagram where amorphous phase separation or drug recrystallization can occur. However, detailed partial…
We propose and analyze a mathematical model of the mechanics of gels, consisting of the laws of balance of mass and linear momentum. We consider a gel to be an immiscible and incompressible mixture of a nonlinearly elastic polymer and a…
Drug discovery requires a tremendous amount of time and cost. Computational drug-target interaction prediction, a significant part of this process, can reduce these requirements by narrowing the search space for wet lab experiments. In this…
The interfacial behaviour of water remains a central question to fields as diverse as protein folding, friction and ice formation[1,2]. While the structural and dynamical properties of water at interfaces differ strongly from those in the…
Phase separation in polymer solutions often correlates with single-chain and two-chain properties, such as the single-chain radius of gyration, Rg, and the pairwise second virial coefficient, B22. However, recent studies have shown that…
Off-lattice agent-based models (or cell-based models) of multicellular systems are increasingly used to create in-silico models of in-vitro and in-vivo experimental setups of cells and tissues, such as cancer spheroids, neural crest cell…