Application of Anomaly Detection to Identify Important Features of Protein Dynamics.

Molecular dynamics (MD) simulations are a popular tool for the study of protein dynamics. Recent machine-learning-based structure prediction methods, such as AlphaFold, can provide a broad variety of initial protein structures for MD simulation. Hence, the development of methods to enhance the practicality of MD simulation (such as efficient sampling or detection of collective variables) is increasingly important.

Unique Microphysical Structures of Ultrafine Particles Emitted from Turbofan Jet Engines.

The impact of aircraft exhaust particles on human health and climate are raising concerns globally. Particle number concentrations in exhaust plumes of turbofan jet engines, which are commonly used in civil aviation, are generally dominated by volatile particles (sulfates or organics) rather than nonvolatile particles (mostly soot). However, the mechanism of emission and formation of volatile particles are unclear.

Past social support influences pre-performance self-confidence and performance quality among student musicians.

Music performance anxiety (MPA) is a serious and prevalent problem among student musicians. Although previous studies have indicated the importance of social support from parents and teachers in the management of MPA, it remains unknown whether past social support influences pre-performance mental states and performance quality among student musicians. To address this, we asked 56 university-level music students to complete social support scales by recalling the social support they had received from their parents and a past music teacher before university enrollment, in addition to the social support they were receiving from a current music teacher.

Purification of Recombinant Monoclonal Antibodies from Transgenic Chicken Eggs and Removal of Egg-White Proteins.

The high cost and limited scalability of monoclonal antibody (mAb) production necessitate the development of alternative systems. Transgenic chickens offer a promising platform for recombinant mAb production; however, efficient purification methods remain underexplored. This study investigated the initial purification of recombinant mAbs from transgenic chicken egg whites.

ATP as a Key Modulator of Fused-in-sarcoma Phase Separation and Aggregation: Insights into Amyotrophic Lateral Sclerosis Pathogenesis.

Fused in sarcoma (FUS) is an RNA-binding protein, the aberrant aggregation of which is linked to amyotrophic lateral sclerosis (ALS). Liquid-liquid phase separation (LLPS) of FUS facilitates functional condensate formation and can drive pathological aggregation under certain conditions. The aggregation-inhibitory effects of ATP, a key cellular hydrotrope, have been reported for multiple proteins; however, how ATP, present at approximately 1-12 mM concentrations in cells, regulates LLPS and amyloid fibril formation remains unclear.

Direct derivation of anisotropic atomic displacement parameters from molecular dynamics simulations in extended solids with substitutional disorder using a neural network potential.

Atomic displacement parameters (ADPs) are crystallographic information describing the statistical distribution of atoms around an atom site. Anisotropic ADPs by atom were directly derived from classical molecular dynamics (MD) simulations using a universal machine-learned potential. The (co)valences of atom positions were taken over recordings at different time steps in a single MD simulation.

Accessing Single-Molecule Properties of Heptacene Using a Metal-Organic Framework.

Acenes, classic polycyclic aromatic hydrocarbons composed of linearly fused benzene rings, represent a model system for exploring the physical properties of 1D π-conjugated structures. Isolating individual molecules at the single-molecule level provides a means to investigate their intrinsic properties, which is typically done by dissolving in solutions. However, this approach becomes increasingly difficult to apply for higher acenes owing to their high insolubility and instability.

Magneto-thermal switching using superconducting metals and alloys.

Superconductors exhibit low thermal conductivity () due to the suppression of electronic thermal conduction in the superconducting states with Cooper pairs. This change in enables superconductors to function as magneto-thermal switches (MTS). In this article, we review MTS behavior in pure-metal superconductors, phase-separated superconductors, and alloy-based superconductors.

Pharmacokinetics and the effectiveness of pyrogen-free bioabsorbable wet adhesives.

Bioabsorbable materials are essential for advanced therapies, including surgical sealing, cell therapy, and drug delivery. Natural bioabsorbable materials, including collagen and hyaluronic acid, have better biocompatibility than synthetic bioabsorbable polymers; however, they are mainly derived from animals, presenting infection risks. Non-animal origin polymers have a lower molecular weight than those of animal origins.

Tailoring neuromuscular dynamics: A modeling framework for realistic sEMG simulation.

This study introduces an advanced computational model for simulating surface electromyography (sEMG) signals during muscle contractions. The model integrates five elements that simulate the chain of processes from motor intention to voltage variations over the skin. These elements include the motor control system, motor neurons, muscle fibers, biological tissues, and electrodes.

A virtual system-coupled molecular dynamics simulation free from experimental knowledge on binding sites: Application to RNA-ligand binding free-energy landscape.

Ligand-receptor docking simulation is difficult when the biomolecules have high intrinsic flexibility. If some knowledge on the ligand-receptor complex structure or inter-molecular contact sites are presented in advance, the difficulty of docking problem considerably decreases. This paper proposes a generalized-ensemble method "cartesian-space division mD-VcMD" (or CSD-mD-VcMD), which calculates stable complex structures without assist of experimental knowledge on the complex structure.

Comprehensive Analysis of Histidine158 Variants Reveals Histidine Is Essential for Covalent Flavin Attachment in Pyranose 2-Oxidase.

Enzymes and cofactors interactions play a significant role in enzymatic function. Particularly, the covalent bonds between proteins and flavin cofactors are important for enzymatic activity and redox potential in covalent flavoproteins. For example, in pyranose 2-oxidase from the basidiomycete (POx), the flavin adenine dinucleotide (FAD) cofactor forms a covalent bond with histidine (His158), while FAD in other flavoproteins can form a covalent bond with other amino acid residues, such as cysteine, tyrosine, and aspartic acid.

Spontaneous heterointerface modulators for perovskite solar cells.

Perovskite solar cells (PSCs) have attracted significant attention owing to their prominent photovoltaic (PV) performance. Their multi-layered structure facilitates efficient charge separation in -type-like perovskite photoabsorbers when sandwiched with a -type hole transport material (HTM) and -type electron transport material (, -- or -- structures), enabling high PV performance. Since heterointerfaces are prone to creating defects that act as carrier traps, modulating them in PSCs is crucial.

Dislocation cluster generation behavior in multicrystalline silicon investigated using twin network analysis.

We utilized twin network analysis of polycrystalline materials through graph theory to visualize microstructures and examine the behavior of dislocation cluster generation in multicrystalline silicon grown by directional solidification. This approach allows for a rapid and statistical understanding of microstructures and their correlations by representing these features and their changes as network graphs. Our analysis revealed that dislocation clusters are formed at asymmetric Σ27a grain boundaries, which result from a specific twinning process.

Mechanism of Herbicidal Action and Rice Selectivity of Iptriazopyrid: A Novel Azole Carboxamide-Based Inhibitor of 4-Hydroxyphenylpyruvate Dioxygenase.

4-hydroxyphenylpyruvate dioxygenase (HPPD) inhibitors are widely used as herbicides. However, the emergence of herbicide-resistant weeds necessitates the development of new herbicides with more diverse chemical structures. Therefore, we evaluated the herbicidal and HPPD inhibitory activities of iptriazopyrid, a novel azole carboxamide compound.

LM-GlycoRepo Version 1.0: A Novel Repository System for Mouse Tissue Glycome Mapping Data.

Lectin microarray (LMA) is a high-sensitive profiling method of protein glycosylation. The increasing use of this method in many studies has led to a growing demand for a repository system that meets the FAIR data principles (Findable, Accessible, Interoperable, and Reusable). Herein, we present a novel repository system, "LM-GlycoRepo," for lectin-based multimodal (LM) data, including LMA data, in accordance with the international guideline MIRAGE (Minimum Information Required for a Glycomics Experiment).

Isolation and characterization of a bacterium affiliated with the hitherto uncultured candidate phylum WOR-3 from a deep-sea hydrothermal fluid.

Unlabelled: A pure cultured representative, designated strain sy37, in the candidate WOR-3 lineage was obtained from a deep-sea hydrothermal fluid. This lineage was named as the candidate phylum, " Caldipriscota," " Hydrothermota," or " Stahliibacteriota," based on metagenome-assembled genomes of samples from various environments. The isolated strain was a thermophilic, microaerophilic, and chemoheterotrophic rod and obtained energy through aerobic/anaerobic respiration using oxygen and elemental sulfur.

Integration of dual drugs into a collagen scaffold by a combination of apatite coating and impregnation with apatite particles for periodontal regeneration.

Bioresorbable porous scaffolds capable of promoting osteoregeneration while preventing bacterial infection are needed for regenerative periodontal therapy. Previously, a porous collagen sponge coated with low-crystalline apatite has been shown to possess superior bioresorption and osteogenic properties compared to the uncoated sponge. In this study, we integrated osteogenic and antibacterial dual drugs into the sponge utilizing two types of apatite matrices to achieve further functionalization.

The influence of aortic compliance on pulsatile cerebral blood flow in young healthy men: insight from endurance training intervention.

Aortic compliance reflects the ability to buffer arterial pulsations generated by the left ventricle (LV) and attenuate pulsatile cerebral blood flow (CBF). Endurance training is associated with increased stroke volume (SV) and enhanced LV systolic function, potentially increasing arterial pulsations to the brain. This study investigated the contribution of aortic compliance to the heart-brain hemodynamic interaction, providing insights from endurance training intervention and lower body negative pressure (LBNP) stimulus.

Effect of short-term dietary intervention on fecal serotonin, gut microbiome-derived tryptophanase, and energy absorption in a randomized crossover trial: an exploratory analysis.

In this study, we investigated the effects of short-term energy loads on changes in gut microbiome-derived tryptophanase and fecal serotonin levels and their association with variations in energy absorption. This randomized crossover energy-load intervention study included 15 healthy participants subjected to three dietary conditions - overfeeding, control, and underfeeding - for eight days. The effects of the dietary conditions on energy absorption (digestible and metabolizable energy) were assessed using a bomb calorimeter.

Oxidation Resistance Enhancement of Graphene-Oxide-Semiconductor Planar-Type Electron Sources Using AlO Thin Protective Coating by Atomic Layer Deposition.

Graphene-oxide-semiconductor (GOS) planar electron-emitting devices with an aluminum oxide (AlO) protective layer were found to improve oxidation resistance and to be capable of emitting electrons through a protective film on the device. An electron-transparent oxidation resistance layer for the GOS device was achieved with a uniform 3 nm AlO deposited by atomic-layer deposition at a low temperature of 100 °C after precleaning with HO. A high electron emission current density of 1.

Acute effects of resetting the stretching intensity on range of motion and passive stiffness in healthy adults: A randomized crossover trial.

Introduction: Static stretching, a common method used to improve flexibility, has traditionally involved repeated stretching until reaching the initial or pre-determined stretching angle or torque. However, recent recommendations suggest that stretching until reaching a new maximal angle may offer greater benefits owing to increased stretching intensity. This study aimed to examine the acute effects of resetting the static stretching intensity on flexibility.

Whole transcriptomic analysis reveals structure-activity relationships of cinnamoylquinic acid derivatives in human amniotic stem cells.

Cinnamoylquinic acids constitute a class of polyphenolic compounds with a quinic acid core and with diverse quinic acid esterification result in distinctive beneficial biological effects. Naturally present in many foods, these compounds exhibit properties such as antioxidant, antibacterial, anti-inflammatory, and anticancer effects. Transcriptomic analysis was performed on human amniotic epithelial stem cells (hAESCs) treated with ten cinnamoylquinic acid derivatives.

Characterization of glycoside hydrolases involved in xyloglucan degradation in the thermophilic bacterium Thermotoga maritima.

Xyloglucan, a plant hemicellulosic polysaccharide, has a β-glucan main chain and complex side chains composed of sugars such as xylose, galactose and fucose. In this study, we identified xyloglucan degradation-related enzymes in the thermophilic bacterium Thermotoga maritima. TmCel74, belonging to glycoside hydrolase (GH) family 74, was found to be an endo-processive-type xyloglucanase that degraded xyloglucan into xyloglucan oligosaccharides and was able to cleave the β-glucan main chain at both unbranched and xylosylated glucosyl residues.