A biomechanical model for concomitant functioning of neck and shoulder: a pilot study.

A combination of pain syndromes in the neck and shoulder joints creates a significant burden on the healthcare system and has important social and economic significance. Treatment of these pathologies is often inefficient and can reduce the quality of life for patients. Studying of the relationship between pathological changes in the cervical spine and diseases of the shoulder area is crucial for developing more efficient treatment methods.

Predicting co-crystal structures of N-halide phthalimides with 3,5-dimethylpyridine.

Crystal structure prediction (CSP) calculations were carried out to examine potential formation of co-crystals between N-halide phthalimides (Cl, Br or I) and 3,5-dimethylpyridine (35DMP). The co-crystal structure of N-bromophthalimide (nbp) with 35DMP (nbp-35DMP) is known, and the generated co-crystal structure of rank 1 is identical to experimental structure (VELXES). For the unknown crystal structure of N-iodophthalimide (nip), structure of rank 1 is suggested as a likely co-crystal structure.

Unusual metallic state in superconducting A15-type LaH.

Hydride superconductors continue to fascinate the communities of condensed matter physics and material scientists because they host the promising near room-temperature superconductivity. Current research has concentrated on the new hydride superconductors with the enhancement of the superconducting transition temperature ( ). The multiple extreme conditions (high pressure/temperature and magnetic field) will introduce new insights into hydride superconductors.

Hydrogen generated by electrochemical water splitting as electron donor for nitrate removal from micro-polluted reservoir water.

Extremely limited organic carbon sources and aerobic environment in micro-polluted reservoir water make conventional denitrification exceptionally challenging. As a result, total nitrogen (TN) concentration in most reservoir waters exceeds standard value year-round. In this study, for the first time, we constructed a mini water-lifting and aeration system (mini-WLAS) to remove nitrate in actual reservoir water.

Molecular Modeling Methods in the Development of Affine and Specific Protein-Binding Agents.

High-affinity and specific agents are widely applied in various areas, including diagnostics, scientific research, and disease therapy (as drugs and drug delivery systems). It takes significant time to develop them. For this reason, development of high-affinity agents extensively utilizes computer methods at various stages for the analysis and modeling of these molecules.

A numerical feasibility study of CO foam for carbon utilization and storage in a depleted, high salinity, carbonate oil reservoir.

Carbon Capture, Utilization, and Storage (CCUS) offers a viable solution to reduce the carbon footprint in the petroleum industry, and foam injection presents a promising method to achieve this while simultaneously increasing oil recovery. In this work, we studied the feasibility of CO foam for co-optimizing enhanced oil recovery and CO storage in a high-salinity carbonate formation. The simulated hydrodynamic model is a depleted formation containing 30% residual oil, with three mechanisms for CO storage: solubility, residual, and mineralization trapping mechanisms.

Studying the small extracellular vesicle capture efficiency of magnetic beads coated with tannic acid.

The isolation of small extracellular vesicles (sEVs), including those secreted by pathological cells, with high efficiency and purity is highly demanded for research studies and practical applications. Conventional sEV isolation methods suffer from low yield, presence of contaminants, long-term operation and high costs. Bead-assisted platforms are considered to be effective for trapping sEVs with high recovery yield and sufficient purity for further molecular profiling.

Avian flu: «for whom the bell tolls»?

The family consists of 9 genera, including which contains avian influenza viruses. In two subtypes H5 and H7 besides common low-virulent strains, a specific type of highly virulent avian virus have been described to cause more than 60% mortality among domestic birds. These variants of influenza virus are usually referred to as «avian influenza virus».

Theoretical study of adsorption properties and CO oxidation reaction on surfaces of higher tungsten boride.

Most modern catalysts are based on precious metals and rear-earth elements, making some of organic synthesis reactions economically insolvent. Density functional theory calculations are used here to describe several differently oriented surfaces of the higher tungsten boride WB, together with their catalytic activity for the CO oxidation reaction. Based on our findings, WB appears to be an efficient alternative catalyst for CO oxidation.

An experimental study of foam-oil interactions for nonionic-based binary surfactant systems under high salinity conditions.

A key factor affecting foam stability is the interaction of foam with oil in the reservoir. This work investigates how different types of oil influence the stability of foams generated with binary surfactant systems under a high salinity condition. Foam was generated with binary surfactant systems, one composed of a zwitterionic and a nonionic surfactant, and the other composed of an anionic and a nonionic surfactant.

Two Phylogenetic Cohorts of the Nucleocapsid Protein NP and Their Correlation with the Host Range of Influenza A Viruses.

Influenza A virus has a wide natural areal among birds, mammals, and humans. One of the main regulatory adaptors of the virus host range is the major NP protein of the viral nucleocapsid. Phylogenetic analysis of the NP protein of different viruses has revealed the existence of two phylogenetic cohorts in human influenza virus population.

Numerical study of the mechanisms of nano-assisted foam flooding in porous media as an alternative to gas flooding.

Oil reservoirs are nearing maturation, necessitating novel enhanced oil recovery (EOR) techniques to meet escalating global energy demands. This demand has spurred interest in reservoir production analysis and forecasting tools to enhance economic and technical efficiency. Accurate validation of these tools, known as simulators, using laboratory or field data is pivotal for precise reservoir productivity estimation.

Trapping and thermal migration of the first- and second-row atoms in Ar, Kr and Xe crystals.

Trapping and temperature-induced migration (TIM) of the first- and second-row atoms A from H to Ne in the face-centered cubic rare gas RG = Ar, Kr and Xe crystals are investigated within the classical crystal model parameterized by the empirically modified pairwise potentials. New coupled cluster A-RG potentials computed in a uniform way for all the atoms A are used to represent the atom-crystal interactions. Absolute and relative stabilities of the substitutional and interstitial trapping sites, their structures, interstitial migration pathways, related activation energies and rough estimates of the TIM rates are obtained.

Constrained DFT-based magnetic machine-learning potentials for magnetic alloys: a case study of Fe-Al.

We propose a machine-learning interatomic potential for multi-component magnetic materials. In this potential we consider magnetic moments as degrees of freedom (features) along with atomic positions, atomic types, and lattice vectors. We create a training set with constrained DFT (cDFT) that allows us to calculate energies of configurations with non-equilibrium (excited) magnetic moments and, thus, it is possible to construct the training set in a wide configuration space with great variety of non-equilibrium atomic positions, magnetic moments, and lattice vectors.

Full-optical photoacoustic imaging using speckle analysis and resolution enhancement by orthogonal pump patterns projection.

This paper presents an approach for achieving full optical photoacoustic imaging with enhanced resolution utilizing speckle pattern analysis. The proposed technique involves projecting patterns derived from binary masks corresponding to orthogonal functions onto the target to elicit a photoacoustic signal. The resulting signal is then recorded using a high-speed camera and analyzed using correlation analysis of the speckle motion.

Electronic Properties of ZnVNbN Alloys to Model Novel Materials for Light-Emitting Diodes.

We propose the ZnVNbN alloy as a new promising material for optoelectronic applications, in particular for light-emitting diodes (LEDs). We perform accurate electronic-structure calculations of the alloy for several concentrations using density-functional theory with meta-GGA exchange-correlation functional TB09. The band gap is found to vary between 2.

Dual Adeno-Associated Virus 9 with Codon-Optimized DYSF Gene Promotes In Vivo Muscle Regeneration and May Decrease Inflammatory Response in Limb Girdle Muscular Dystrophy Type R2.

Dysferlinopathy treatment is an active area of investigation. Gene therapy is one potential approach. We studied muscle regeneration and inflammatory response after injection of an AAV-9 with a codon-optimized DYSF gene.

Filtration-based technologies for isolation, purification and analysis of extracellular vesicles.

The involvement of extracellular vesicles (EVs) in cellular communication with multifactorial and multifaceted biological activity has generated significant interest, highlighting their potential diagnostic and therapeutic applications. EVs are found in nearly all biological fluids creating a broad spectrum of where potential disease markers can be found for liquid biopsy development and what subtypes can be used for treatment of diseases. Complexity of biological fluids has generated a variety of different approaches for EV isolation and identification that may in one way or another be most optimal for research studies or clinical use.

MLIP-3: Active learning on atomic environments with moment tensor potentials.

Nowadays, academic research relies not only on sharing with the academic community the scientific results obtained by research groups while studying certain phenomena but also on sharing computer codes developed within the community. In the field of atomistic modeling, these were software packages for classical atomistic modeling, and later for quantum-mechanical modeling; currently, with the fast growth of the field of machine-learning potentials, the packages implement such potentials. In this paper, we present the MLIP-3 package for constructing moment tensor potentials and performing their active training.

[Horseshoe retinal tear: factors that determine the risk of developing rhegmatogenous retinal detachment].

Unlabelled: Horseshoe (flap) retinal tears are the leading cause of rhegmatogenous retinal detachment (RRD). Identification of the most significant predictors of RRD in patients with a horseshoe tear will enable the development of an optimal treatment strategy.

Purpose: This study aimed to determine the main risk factors for RRD development based on the analysis of the condition of vitreoretinal interface in the area of horseshoe tears, both isolated and those that resulted in retinal detachment.

Imidazole-4-N-acetamide Derivatives as a Novel Scaffold for Selective Targeting of Cyclin Dependent Kinases.

The rational design of cyclin-dependent protein kinase (CDK) inhibitors presumes the development of approaches for accurate prediction of selectivity and the activity of small molecular weight anticancer drug candidates. Aiming at attenuation of general toxicity of low selectivity compounds, we herein explored the new chemotype of imidazole-4-N-acetamide substituted derivatives of the pan-CDK inhibitor PHA-793887. Newly synthesized compounds - containing an aliphatic methyl group or aromatic radicals at the periphery of the scaffold were analyzed for the prediction of relative free energies of binding to CDK1, -2, -5, and -9 using a protocol based on non-equilibrium (NEQ) thermodynamics.

Progress in Isolation and Molecular Profiling of Small Extracellular Vesicles via Bead-Assisted Platforms.

Tremendous interest in research of small extracellular vesicles (sEVs) is driven by the participation of vesicles in a number of biological processes in the human body. Being released by almost all cells of the body, sEVs present in complex bodily fluids form the so-called intercellular communication network. The isolation and profiling of individual fractions of sEVs secreted by pathological cells are significant in revealing their physiological functions and clinical importance.

Solid-liquid phase transition inside van der Waals nanobubbles: an atomistic perspective.

The liquid-solid phase transition during the confinement of a van der Waals bubble is studied using molecular dynamics simulations. In particular, argon is considered inside a graphene bubble, where the outer membrane is a sheet of graphene, and the substrate is atomically flat graphite. A methodology to avoid metastable states of argon is developed and implemented to derive a melting curve of trapped argon.