Competitive dynamics in pharmaceutical markets: A case study in the chronic cardiac disease market

A modelling project involved system dynamics simulation of chronic cardiac disease in Bulgaria, examining the dynamic behaviour of a cardiac drug molecule in the market. The system dynamics model was calibrated using market data sourced from the Bulgarian National Health Care Fund, the Bulgarian Generic Pharmaceutical Association and a market research firm. The main results of the study showed that the timing of access to market was a critical driver in reducing prices and providing wider, as well as more affordable, access for patients to medicinal therapy. Our findings indicate that healthcare authorities may obtain savings while, at the same time, they may provide conditions for more patients to be treated depending on the timing of access to market of new generic drugs.     

Numerical simulation for the temperature changing rule of the crude oil in a storage tank based on the wavelet finite element method

In order to study the temperature changing rule of the crude oil in the storage tank, the wavelet finite element method, the traditional finite element method and the test were used to carry out the numerical simulation. Firstly, the thermal wavelet finite element was put forward established based on thermal finite element theory and the wavelet theory. And the computational model and three boundary conditions were established. And then the temperature changing rule of the crude oil in the storage tank in 24 h for three boundary conditions was obtained by using three methods, and the results showed that the wavelet finite element method had advantages in the numerical analysis of the temperature changing rule of the crude oil in the storage. And then the temperature distribution rule of the crude oil in the storage tank under different conditions in 5 h was obtained. And the temperature changing mechanism of the crude oil was summarized finally.     

Birationally rigid hypersurfaces

We prove that for N≥4, all smooth hypersurfaces of degree N in ? ^N are birationally superrigid. First discovered in the case N=4 by Iskovskikh and Manin in a work that started this whole direction of research, this property was later conjectured to hold in general by Pukhlikov. The proof relies on the method of maximal singularities in combination with a formula on restrictions of multiplier ideals.     

Interpenetrating Network Hydrogels based on Nanostructured Conductive Polymers for Flexible Supercapacitor

Flexible conductive polymer hydrogels are unique material that synergize the features of conductive polymers and hydrogels. They are excellent candidates for the flexible supercapacitor electrodes. In this paper, flexible conductive polymer hydrogels were prepared with poly(vinyl alcohol) as soft skeleton through cyclic freezing-thawing method. Firstly, phytic acid-doped polyaniline with crosslinked network was prepared using phytic acid as the dopant and crosslinking agents. Hydrogels with interpenetrating binary network nanostructure were then formed by freezing-thawing method. The interpenetrating binary network structure endowed the hydrogel reliable mechanical properties with decent flexibility and compressive strength of 3.64 MPa. More importantly, this unique structure enable them to maintain highly specific capacitance (314 F/g at the current density of 0.5 A/g).     

A compact and low-loss polarization splitter based on dual-core photonic crystal fiber

The characteristics of a novel dual-core photonic crystal fiber are investigated. In the center of photonic crystal fiber, an energy transmission channel is introduced. The optimized photonic crystal fiber can be used for polarization splitter, which has a short length and low loss.     

Exotic ferromagnetism in the two-dimensional quantum material C<Subscript>3</Subscript>N

The search for and study of exotic quantum states in novel low-dimensional quantum materials have triggered extensive research in recent years. Here, we systematically study the electronic and magnetic structures in the newly discovered two-dimensional quantum material C₃N within the framework of density functional theory. The calculations demonstrate that C₃N is an indirect-band semiconductor with an energy gap of 0.38 eV, which is in good agreement with experimental observations. Interestingly, we find van Hove singularities located at energies near the Fermi level, which is half that of graphene. Thus, the Fermi energy easily approaches that of the singularities, driving the system to ferromagnetism, under charge carrier injection, such as electric field gating or hydrogen doping. These findings not only demonstrate that the emergence of magnetism stems from the itinerant electron mechanism rather than the effects of local magnetic impurities, but also open a new avenue to designing field-effect transistor devices for possible realization of an insulator–ferromagnet transition by tuning an external electric field.     

The importance of protonation and tautomerization in relative binding affinity prediction: a comparison of AMBER TI and Schrödinger FEP

In drug discovery, protonation states and tautomerization are easily overlooked. Through a Merck–Rutgers collaboration, this paper re-examined the initial settings and preparations for the Thermodynamic Integration (TI) calculation in AMBER Free-Energy Workflows, demonstrating the value of careful consideration of ligand protonation and tautomer state. Finally, promising results comparing AMBER TI and Schrödinger FEP+ are shown that should encourage others to explore the value of TI in routine Structure-based Drug Design.     

Electrocatalysis of oxygen reduction on multi-walled carbon nanotube supported copper and manganese phthalocyanines in alkaline media

Manganese phthalocyanine (MnPc) and copper phthalocyanine (CuPc)-modified electrodes were prepared using multi-walled carbon nanotubes (MWCNTs) as a support material. The catalyst materials were heat treated at four different temperatures to investigate the effect of pyrolysis on the oxygen reduction reaction (ORR) activity of these electrocatalysts. The MWCNT to metal phthalocyanine ratio was varied. Scanning electron microscopy (SEM) was employed to visualise the surface morphology of the electrodes and the x-ray photoelectron spectroscopic (XPS) study was carried out to analyse the surface composition of the most active catalyst materials. The ORR was studied in 0.1 M KOH solution employing the rotating disk electrode (RDE) method. Glassy carbon (GC) electrodes were modified with carbon nanotube-supported metal phthalocyanine catalysts using Tokuyama AS-4 ionomer. The RDE results revealed that the highest electrocatalytic activity for ORR was achieved upon heat treatment at 800 °C. CuPc-derived catalyst demonstrated lower catalytic activity as compared to the MnPc-derived counterpart, which is in good agreement with previous literature, whereas the activity of MnPc-based catalyst was higher than that reported earlier.