Related papers: Mathematical modelling of drug delivery from pH-re…
A key step in the development of a new drug is the design of drug-excipient complexes that lead to an optimal drug release kinetics. Computational chemistry, specifically enhanced sampling molecular dynamics methods, can play a key role in…
\emph{In vitro} experiments in which tumour cells are seeded in a gelatinous medium, or hydrogel, show how mechanical interactions between tumour cells and the tissue in which they are embedded, together with local levels of an…
High-throughput screening technology has facilitated the generation of large-scale drug responses across hundreds of cancer cell lines. However, there exists significant discrepancy between in vitro cell lines and actual tumors in vivo in…
The last decade has witnessed a swiftly increasing interest in the design and production of novel multivalent molecules as powerful alternatives for conventional antibodies in the fight against cancer and infectious diseases. However, while…
A lattice model is used to estimate the self-diffusivity of entangled cyclic and linear polymers in blends of varying compositions. To interpret simulation results, we suggest a minimal model based on the physical idea that constraints…
Discovering new drug molecules is a pivotal yet challenging process due to the near-infinitely large chemical space and notorious demands on time and resources. Numerous generative models have recently been introduced to accelerate the drug…
Microfluidic channels are integral to biomedical technology and process engineering, offering versatility in handling fluids with complex properties, often a combination of viscous and elastic attributes. Despite significant advancements in…
Background: The development of smart nanocarriers that enable controlled drug release in response to internal and external triggers is an emerging approach for targeted therapy. This study focused on designing pH-sensitive,…
In the field of image-based drug discovery, capturing the phenotypic response of cells to various drug treatments and perturbations is a crucial step. However, existing methods require computationally extensive and complex multi-step…
In this paper we consider an optimal control problem arising from a chemotherapeutic drug treatment for tumor cells in a living tissue. The mathematical model for the interaction of chemotherapeutic drug and the normal, tumor and immune…
In this work a stochastic model of gaseous transfer in polymer/CNT nanocomposites is presented. The model takes into account interfacial areas, i.e. polymer depletion regions. The local regime of transport is controlled by the density of…
The effective macroscopic response of nonlinear elastomeric inhomogeneous materials is of great interest in many applications including nonlinear composite materials and soft biological tissues. The interest of the present work is…
The field of machine learning for drug discovery is witnessing an explosion of novel methods. These methods are often benchmarked on simple physicochemical properties such as solubility or general druglikeness, which can be readily…
Reaction-diffusion processes are the foundational model for a diverse range of complex systems, ranging from biochemical reactions to social agent-based phenomena. The underlying dynamics of these systems occur at the individual…
We present a model of diffusion in heterogeneous environment, which qualitatively reflects the transport properties of a polymeric membrane with carbon nanotubes. We derived Fokker-Planck equation from system of stochastic equations,…
DNA translocation through nanopores is one of the most promising strategies for the next-generation sequencing technologies. Most part of experimental and numerical works has focused on polymer translocation biased by electrophoresis, where…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
In recent years the advance of chemical synthesis has made it possible to obtain \textquotedblleft naked\textquotedblright clusters of different transition metals. It is well known that cluster experiments allow studying the fundamental…
The thermodynamics and transport properties of polymeric materials are essential for the design of reactors and for the development of polymer deconstruction processes. Existing property prediction tools such as correlations based on…
This paper presents a novel p-adaptive, high-order mesh-free framework for the accurate and efficient simulation of fluid flows in complex geometries. High-order differential operators are constructed locally for arbitrary node…