Implicit Solvent with Explicit Ions Generalized Born Model in Molecular Dynamics: Application to DNA.

The ion atmosphere surrounding highly charged biomolecules, such as nucleic acids, is crucial for their dynamics, structure, and interactions. Here, we develop an approach for the explicit treatment of ions within an implicit solvent framework suitable for atomistic simulations of biomolecules. The proposed implicit solvent/explicit ions model, GBION, is based on a modified generalized Born (GB) model; it includes separate, modified GB terms for solute-ion and ion-ion interactions.

Hysteretic Piezochromism in a Lead Iodide-Based Two-Dimensional Inorganic-Organic Hybrid Perovskite.

Two-dimensional inorganic-organic hybrid perovskites are in the limelight due to their potential applications in photonics and optoelectronics. They are environmentally stable, and their various chemical compositions offer a wide range of bandgap energies. Alternatively, crystal deformation enables in situ control over their optical properties.

Record-High Thermoelectric Performance in Al-Doped ZnO via Anderson Localization of Band Edge States.

Oxides are of interest for thermoelectrics due to their high thermal stability, chemical inertness, low cost, and eco-friendly constituting elements. Here, adopting a unique synthesis route via chemical co-precipitation at strongly alkaline conditions, one of the highest thermoelectric performances for ZnO ceramics (  21.5 µW cm K and  0.

In vitro evaluation of doxorubicin release from diopside particles on MG-63 and HF spheroids as a 3D model of tumor and healthy tissues.

Local drug delivery systems based on bioceramics ensure safe and effective treatment of bone defects and anticancer therapy. A promising drug delivery scaffold material for bone treatment applications is diopside (CaMgSiO) which is bioactive, degradable, and possesses drug-release ability. Currently, in vitro assessment of drug release from biomaterials is performed mostly on a 2D cell monolayer.

Remote temperature sensing in microelectronics: optical thermometry using dual-center phosphors.

Remote thermal sensing has emerged as a temperature detection technique for tasks in which standard contact thermometers cannot be used due to environment or dimension limitations. One of such challenging tasks is the measurement of temperature in microelectronics. Here, optical thermometry using co-doped and mixed dual-center GdO:Tb/Eusamples were realized.

Biomimetic Materials Based on Poly-3-hydroxybutyrate and Chlorophyll Derivatives.

Electrospinning of biomimetic materials is of particular interest due to the possibility of producing flexible layers with highly developed surfaces from a wide range of polymers. Additionally, electrospinning is characterized by a high simplicity of implementation and the ability to modify the produced fibrous materials, which resemble structures found in living organisms. This study explores new electrospun materials based on polyhydroxyalkanoates, specifically poly-3-hydroxybutyrate, modified with chlorophyll derivatives.

Why Na+ has higher propensity than K+ to condense DNA in a crowded environment.

Experimentally, in the presence of the crowding agent polyethylene glycol (PEG), sodium ions compact double-stranded DNA more readily than potassium ions. Here, we have used molecular dynamics simulations and the "ion binding shells model" of DNA condensation to provide an explanation for the observed variations in condensation of short DNA duplexes in solutions containing different monovalent cations and PEG; several predictions are made. According to the model we use, externally bound ions contribute the most to the ion-induced aggregation of DNA duplexes.

[Strangulated postoperative diaphragmatic hernia].

We present a rare case of postoperative diaphragmatic hernia in a patient with colon infringement 3 years after surgery for cardioesophageal cancer accompanied by extensive diaphragmotomy. The diagnosis of diaphragmatic hernia with colon infringement was based on a combination of anamnestic, clinical and radiological data, as well as results of diagnostic pleural puncture. This clinical case is of interest due to small incidence of disease and difficult interpretation of clinical and diagnostic data.

Structure and Properties of the Xerogels Based on Potassium Silicate Liquid Glass and Urea.

The xerogels based on the aqueous solutions of urea in potassium silicate liquid glass (PSLG) were produced by CO bubbling and investigated. The structure and chemical composition of the obtained materials were analyzed. Using the SEM, XRD, IR-FT, DSC, and low energy local EDS analysis, it was recognized that the dried gels (xerogels) contained three forms of urea: oval crystals of regular shape appeared onto the surface of xerogel particles; fibrous crystals were located in the silicate matrix; and molecules/ions were incorporated into the silicate matrix.

Structural Features and Water Resistance of Glass-Matrix Composites in a System of RNO-KHSO-PO Containing Different Additives.

Low-temperature (350 °C) vitrification in a KNO-NaNO-KHSO-NHHPO system, containing various additives to improve the chemical durability of the obtained material, was investigated. It was shown that a glass-forming system with 4.2-8.

Conversion of polyethylene terephthalate waste into high-yield porous carbon adsorbent via pyrolysis of dipotassium terephthalate.

A method for conversion of polyethylene terephthalate (PET) waste into porous carbon material is proposed. The recycling of PET bottle waste includes the stages of low-temperature hydrolysis of the polymer and subsequent pyrolysis at 800 °C. To provide PET hydrolysis at ∼150 °C and atmospheric pressure, the polymer was pre-dissolved in dimethyl sulfoxide and then an aqueous solution of potassium hydroxide was added.

Assessment of the Tolerance of a Chlorophyte to CuO-NP for Evaluation of the Nanopollution Bioremediation Potential of This Microalga.

Broad application of CuO nanoparticles (CuO-NP) for industrial and household purposes leads to a continuous increase in their discharge to, and, hence, ever-increasing environmental hazards for aquatic ecosystems. Microalgae-based technologies hold promise for bioremediation of diverse hazardous micropollutants (HMP), including NP, from wastewater. In this study, we tested the ability of the green microalga sp.

Structural, Mechanical, and Tribological Properties of Oriented Ultra-High Molecular Weight Polyethylene/Graphene Nanoplates/Polyaniline Films.

Preparing high-strength polymeric materials using an orientation drawing process is considered one of the most urgent topics in the modern world. Graphene nanoplates/polyaniline (GNP/PANI) were added to the commercial grade UHMWPE (GUR 4120) matrix as a filler with antifriction properties. The effect of GNP/PANI addition on the structure, the orientation process, the void formation (cavitation), the mechanical, and tribological properties was studied using differential scanning calorimetry (DSC), dynamical mechanical analysis (DMA), and scanning electron microscopy (SEM).

Controlled Reduction of Sn in the Complex Iodide CsSnI with Metallic Gallium.

Metal gallium as a low-melting solid was applied in a mixture with elemental iodine to substitute tin(IV) in a promising light-harvesting phase of CsSnI by a reactive sintering method. The reducing power of gallium was applied to influence the optoelectronic properties of the CsSnI phase via partial reduction of tin(IV) and, very likely, substitute partially Sn by Ga. The reduction of Sn to Sn in the CsSnI phase contributes to the switching from -type conductivity to n-type, thereby improving the total concentration and mobility of negative-charge carriers.

"Liquid-To-Solid" Conversion of Biomass Wastes Enhanced by Uniform Nitrogen Doping for the Preparation of High-Value-Added Carbon Materials for Energy Storage with Superior Characteristics.

Sustainable human development urgently calls for decreasing the cost of energy storage. Continuous massive consumption of dedicated carbon electrode materials with complex internal molecular architectures requires rethinking both the source of materials and the process of their production. Finding an efficient sustainable solution is focused on the reuse and development of waste processing into corresponding high-value-added carbon materials.

Hybrid Implants Based on Calcium-Magnesium Silicate Ceramics Diopside as a Carrier of Recombinant BMP-2 and Demineralized Bone Matrix as a Scaffold: Dynamics of Reparative Osteogenesis in a Mouse Craniotomy Model.

Calcium-magnesium silicate ceramics, diopside, is a promising material for use in bone plastics, but until now the possibility of its use as a carrier of recombinant bone morphogenetic protein-2 (BMP-2) has not been studied, as well as the features of reparative osteogenesis mediated by the materials based on diopside with BMP-2. Powder of calcium-magnesium silicate ceramics was obtained by solid-state synthesis using biowaste - rice husks and egg shells - as source components. Main phase of the obtained ceramics was diopside.

Low-doped LaVO:Eu phosphor for multimode optical thermal sensing.

In the last decade much attention has been paid to the development of novel approaches in luminescence thermometry, which could allow contactless and noninvasive temperature sensing when traditional thermometers are useless. Typically, an optical thermometer exploits a distinct luminescence parameter to define temperature. However, the use of multimode sensors can significantly broaden the working range and improve the reliability of the temperature measurements.

CTAB enabled microwave-hydrothermal assisted mesoporous Zn-doped hydroxyapatite nanorods synthesis using bio-waste Nodipecten nodosus scallop for biomedical implant applications.

In biomedical exploration, the predominant characteristic is synthesizing and fabricating multifunctional nanostructure with intensified biocompatibility and excellent antibacterial applications to avoid post-surgical implant failure. The objective of the current study is to examine ideal mesoporous zinc-doped hydroxyapatite (HAp) for future use in the field of biomedical research. In the present investigation, we synthesized mesoporous Zn-doped HAp nanorods with varied mole concentrations using a profound microwave hydrothermal method utilizing bio-waste Nodipecten nodosus scallop as a calcium source and CTAB as an organic modifier.

Ratiometric thermometry using single Er-doped CaWOphosphors.

Single doped CaWO:Erphosphors were synthesized and studied for application of optical thermal sensing within a wide range of 98-773 K. Ratiometric strategy utilizing two luminescence intensity ratios, one between host and Erband (LIR) and second between different Ertransitions (LIR), results in self-referencing temperature readouts. The presence of two temperature-dependent parameters could improve thermometric characteristics and broaden the working temperature range compared to a usual single-parameter thermometer.

Mechanical, Structural, and Biological Characteristics of Polylactide/Wollastonite 3D Printed Scaffolds.

The present work aimed to study the synergistic response of bioresorbable polylactide/bioactive wollastonite scaffolds towards mechanical stability, mesenchymal stromal cell colonization, and antibacterial activity in the physiological environment. Wollastonite was synthesized at 800 °C within 2 h by sol-gel combustion method. The surface area was found to be 1.

Double-doped YVO nanoparticles as optical dual-center ratiometric thermometers.

Crystalline inorganic nanoparticles doped with rare earth ions are widely used in a variety of scientific and industry applications due to the unique spectroscopic properties. The temperature dependence of their luminescence parameters makes them promising candidates for self-referencing thermal sensing. Here we report single phase YVO nanoparticles doped with different pairs of rare earth ions (Nd/Er, Tm/Er and Nd/Tm) for contactless ratiometric thermometry within a wide temperature range of 298-573 K.

[Gastrointestinal stromal tumors: potential of minimally invasive surgical interventions].

Objective: To analyze the issue of gastrointestinal stromal tumors (GISTs) and potential of minimally invasive surgical interventions.

Material And Methods: We analyzed postoperative outcomes in 97 patients with gastric and intestinal GISTs who underwent surgical treatment at the National Medical Research Centre for Oncology between 2015 and 2020.

Results: Twenty (24.

Effect of recombinant BMP-2 and erythropoietin on osteogenic properties of biomimetic PLA/PCL/HA and PHB/HA scaffolds in critical-size cranial defects model.

Osteoplastic materials PLA/PCL/HA and PHB/HA and scaffolds with a highly porous structure based on them with potential applications in regenerative medicine have been obtained by solvent casting with thermopressing and salt leaching for PLA-based samples and solid-state mixing with subsequent thermopressing and salt leaching for PHB-based samples. The scaffolds were characterized by SEM-EDX, DSC, FTIR spectroscopy, mechanical tests in compression, measurement of the contact angle, in vitro studies, including loading by recombinant BMP-2 and EPO and their release kinetics, and in vivo studies on a model of regeneration of critical-sized cranial defects in mice. Biomimetic scaffolds with micropores sizes ranged from 300 to 500 μm and volume porosity of 70% imitate trabecular bone's structure and have increased hydrophilicity to achieve osteoconductive properties.

[Esophageal squamous cell carcinoma localized in pharyngeal-esophageal diverticulum].

Squamous cell carcinoma in Zenker's diverticulum was first described in 1933. No large studies have yet been conducted due to rarity of this disease. There are a lot of unresolved issues regarding diagnosis and treatment of this pathology.

Influence of Copper Oxide Nanoparticles on Gene Expression of Birch Clones In Vitro under Stress Caused by Phytopathogens.

Recently, metal oxide nanoparticles (NPs) have attracted attention as promising components for the protection and stimulation of plant microclones in tissue culture in vitro. However, the effect of NPs on the genetic mechanisms underlying plant adaptive responses remains poorly understood. We studied the effect of column-shaped CuO NPs 50 nm in diameter and 70-100 nm in length at a concentration of 0.