Designing a Network Proximity-Based Drug Repurposing Strategy for COVID-19

The ongoing COVID-19 pandemic still requires fast and effective efforts from all fronts, including epidemiology, clinical practice, molecular medicine, and pharmacology. A comprehensive molecular framework of the disease is needed to better understand its pathological mechanisms, and to design successful treatments able to slow down and stop the impressive pace of the outbreak and harsh clinical symptomatology, possibly via the use of readily available, off-the-shelf drugs.

Models of polymer solutions in electrified jets and solution blowing

Fluid flows hosting electrical phenomena are the subject of a fascinating and highly interdisciplinary scientific field. In recent years, the extraordinary success of electrospinning and solution-blowing technologies for the generation of polymer nanofibers has motivated vibrant research aiming at rationalizing the behavior of viscoelastic jets under applied electric fields or other stretching fields including gas streams.

Network and Systems Medicine: Position Paper of the European Collaboration on Science and Technology Action on Open Multiscale Systems Medicine

Introduction: Network and systems medicine has rapidly evolved over the past decade, thanks to computational and integrative tools, which stem in part from systems biology. However, major challenges and hurdles are still present regarding validation and translation into clinical application and decision making for precision medicine.

A Langevin dynamics approach for multi-layer mass transfer problems

We use Langevin dynamics simulations to study the mass diffusion problem across two adjacent porous layers of different transport properties. At the interface between the layers, we impose the Kedem-Katchalsky (KK) interfacial boundary condition that is well suited in a general situation. A detailed algorithm for the implementation of the KK interfacial condition in the Langevin dynamics framework is presented. As a case study, we consider a two-layer diffusion model of a drug-eluting stent.

Modeling drug delivery from multiple emulsions

We present a mechanistic model of drug release from a multiple emulsion into an external surrounding fluid. We consider a single multilayer droplet where the drug kinetics are described by a pure diffusive process through different liquid shells. The multilayer problem is described by a system of diffusion equations coupled via interlayer conditions imposing continuity of drug concentration and flux. Mass resistance is imposed at the outer boundary through the application of a surfactant at the external surface of the droplet.

Understanding Mass Transfer Directions via Data-Driven Models with Application to Mobile Phone Data

The aim of this paper is to solve an inverse problem which regards a mass moving in a bounded domain. We assume that the mass moves following an unknown velocity field and that the evolution of the mass density can be described by a partial differential equation, which is also unknown. The input data of the problems are given by some snapshots of the mass distribution at certain times, while the sought output is the velocity field that drives the mass along its displacement.

Multiparticle collision dynamics for fluid interfaces with near-contact interactions

We present an extension of the multiparticle collision dynamics method for flows with complex interfaces, including supramolecular near-contact interactions mimicking the effect of surfactants. The new method is demonstrated for the case of (i) short range repulsion of droplets in close contact, (ii) arrested phase separation, and (iii) different pattern formation during spinodal decomposition of binary mixtures.

Deep learning in systems medicine

Systems medicine (SM) has emerged as a powerful tool for studying the human body at the systems level with the aim of improving our understanding, prevention and treatment of complex diseases. Being able to automatically extract relevant features needed for a given task from high-dimensional, heterogeneous data, deep learning (DL) holds great promise in this endeavour. This review paper addresses the main developments of DL algorithms and a set of general topics where DL is decisive, namely, within the SM landscape.