The importance of faster drug development has never been more evident than in present time when the whole world is struggling to cope up with the COVID-19 pandemic. At times when timely development of effective drugs and treatment plans could potentially save millions of lives, drug repurposing is one area of medicine that has garnered much of research interest. Apart from experimental drug repurposing studies that happen within wet labs, lot many new quantitative methods have been proposed in the literature.

In this work we have studied in situ the formation and growth of calcium phosphate (CaP) nanoparticles (NPs) in the presence of three calcium-binding carboxylate molecules having different affinities for Ca2+ ions: citrate (Cit), hydroxycitrate (CitOH), and glutarate (Glr). The formation of CaP NPs at several reaction temperatures ranging from 25 degrees C to 80 degrees C was monitored in situ through simultaneous Small and Wide X-ray Scattering (SAXS/WAXS) using synchrotron light. SAXS was used to investigate the first stages of NP formation where a crystalline order is not yet formed.

The molecular programs involved in regulatory T (Treg) cell activation and homeostasis remain incompletely understood. Here, we show that T cell receptor (TCR) signaling in Treg cells induces the nuclear translocation of serine/threonine kinase 4 (Stk4), leading to the formation of an Stk4-NF-?B p65-Foxp3 complex that regulates Foxp3- and p65-dependent transcriptional programs. This complex was stabilized by Stk4-dependent phosphorylation of Foxp3 on serine-418.

The dynamic behavior of a self-propelled semiflexible filament of length L is con- sidered under the action of a linear shear flow. The system is studied by using Brownian multi-particle collision dynamics. The system can be characterized in terms of the persistence length Lp of the chain, of the Peclet number, and of the Weissenberg number. The quantity Lp/L measures the bending rigidity of the polymer, the Peclet number Pe is the ratio of active force times L to thermal energy, and the Weissenberg number Wi characterizes the flow strength over thermal effects.

Motivation: Binary (or Boolean) matrices provide a common effective data representation adopted in several domains of computational biology, especially for investigating cancer and other human diseases. For instance, they are used to summarize genetic aberrations--copy number alterations or mutations--observed in cancer patient cohorts, effectively highlighting combinatorial relations among them. One of these is the tendency for two or more genes not to be co-mutated in the same sample or patient, i.e. a mutual-exclusivity trend.

The radical polymerization process of acrylate compounds is, nowadays, numerically investigated using classical force fields and reactive molecular dynamics, with the aim to probe the gel-point transition as a function of the initial radical concentration. In the present paper, the gel-point transition of the 1,6-hexanediol dimethacrylate (HDDMA) is investigated by a coarser force field which grants a reduction in the computational costs, thereby allowing the simulation of larger system sizes and smaller radical concentrations.

This work analyzes trajectories obtained by YOLO and DeepSORT algorithms of dense emulsion systems simulated via lattice Boltzmann methods. The results indicate that the individual droplet's moving direction is influenced more by the droplets immediately behind it than the droplets in front of it. The analysis also provide hints on constraints of a dynamical model of droplets for the dense emulsion in narrow channels.

Cell motility in higher organisms (eukaryotes) is crucial to biological functions ranging from wound healing to immune response, and also implicated in diseases such as cancer. For cells crawling on hard surfaces, significant insights into motility have been gained from experiments replicating such motion in vitro. Such experiments show that crawling uses a combination of actin treadmilling (polymerization), which pushes the front of a cell forward, and myosin-induced stress (contractility), which retracts the rear.

Photocurable polymers are used ubiquitously in 3D printing, coatings, adhesives, and composite fillers. In the present work, the free radical polymerization of photocurable compounds is studied using reactive classical molecular dynamics combined with a dynamical approach of the nonequilibrium molecular dynamics (D-NEMD). Different concentrations of radicals and reaction velocities are considered.