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Research on an ultrafine water mist partition multistage dust suppression system in underground excavation tunnel

The Amsterdam Modeling Suite

In this paper, we present the Amsterdam Modeling Suite (AMS), a comprehensive software platform designed to support advanced molecular and materials simulations across a wide range of chemical and physical systems. AMS integrates cutting-edge quantum chemical methods, including Density Functional Theory (DFT) and time-dependent DFT, with molecular mechanics, fluid thermodynamics, machine learning techniques, and more, to enable multi-scale modeling of complex chemical systems. Its design philosophy allows for seamless coupling between components, facilitating simulations that range from small molecules to complex biomolecular and solid-state systems, making it a versatile tool for tackling interdisciplinary challenges, both in industry and in academia. The suite also emphasizes user accessibility, with an intuitive graphical interface, extensive scripting capabilities, and compatibility with high-performance computing environments.

Expression and immunological role of FUNDC2 in pan-cancer

FUNDC2 is a novel mitochondrial protein and is highly involved in various cancers. However, expression pattern and possible role and mechanism of FUNDC2 in pan-cancer remain to be investigated. TIMER 2.0 was used to investigate the expression patterns and immune infiltration of FUNDC2. GEPIA was applied to study the relationship between level of FUNDC2 and prognosis of the patients with pan-cancer. STRING was employed to analyze the potential interacting proteins of FUNDC2. The phosphorylation sites were predicted by cBioPortal and PhosphoNet. Furthermore, variations of FUNDC2 in cancers were investigated by cBioPortal. Finally, AlphaFold was used to predict the structure of FUNDC2. The data show that there were significant differences in the expression levels of FUNDC2 between cancer tissues and controls. Specifically, the levels of FUNDC2 in 8 cancers were significantly lower than the respective controls. The survival time of the cancer patients with higher levels of FUNDC2 was longer than that of lower FUNDC2 in most different types of cancers. The pattern of FUNDC2 was significantly related to immune infiltration of B cells of cancer patients. STRING analysis revealed that FUNDC2 can interact with FUNDC1, et al. Fifteen phosphorylation sites were predicted by PhosphoNet and cBioPortal, of which the S167 also overlapped with the mutation sites of FUNDC2. These data collectively show that the mitochondrial protein FUNDC2 may serve as a possible prognostic biomarker across various cancers and the mechanism may include immune infiltration.

Investigation of nozzle angle on the microstructure and abrasion resistance of jet electrodeposited Ni-TiC composites

Thermal averaging of Hamiltonians in NMR revisited

In this Note, we reexamine an earlier alternative proposal for averaging NMR spectroscopic parameters in the fast-exchange regime [D. H. Jones, N. D. Kurur, and D. Pl Weitekamp, Bull. Magn. Reson. 14, 214–219 (1992)], which argued that neglecting the contributions of nuclear spin energy in thermal averaging can lead to significant errors in the interpretation of NMR kinetic data while also violating the basic tenets of statistical thermodynamics. While other groups were quick to point out that this alternative proposal gave predictions that were inconsistent with prior experimental observations, subsequent theoretical and experimental work [L. J. Mueller and D. P. Weitekamp, Science 283, 61–65 (1999)] demonstrated that taking into account nuclear spin energies in exchange dynamics can indeed lead to a detectable contribution to the traditional averaging result. While the intuition that including nuclear spin energies in exchange dynamics could lead to an observable effect was ultimately found to be correct, the reason behind the failure of the earlier alternative averaging proposal was never fully articulated. In this work, it is shown that while both the traditional and alternative averaging proposals involve a thermal average over the system–environment interaction, the alternative averaging proposal also includes an additional thermal average over the Hamiltonian for the environment, which is the source of its error.

Factors affecting online health information-seeking behavior in young and middle-aged patients with stroke

This study aimed to explore the characteristics of online health information-seeking behavior and the influencing factors among young and middle-aged Chinese patients with stroke. The participants of this study were 230 young and middle-aged patients with stroke enrolled from a Class III Grade A hospital in Shandong Province, China, using convenience sampling from October 31, 2023, to May 15, 2024. Based on relevant theories and literature reviews, a self-administered questionnaire was used to analyze the influencing factors regarding six aspects: general demographic characteristics, disease factors, psychological factors, environmental factors, information factors, and information technology factors. Univariate, Correlation, and multivariate analyses were conducted to explore the factors affecting online health information-seeking behavior. The results showed that age, literacy level, stroke course, hospitalizations, treatment methods, number of combined chronic diseases, perceived usefulness, perceived ease of use, e-health literacy, self-efficacy, perceived benefit, health anxiety, quality of information, social influence, perceived risk, and privacy of information were all factors that influenced the online health information-seeking behavior in young and middle-aged patients with stroke. Age, perceived risk, and information privacy were negatively associated with online health information-seeking behavior, whereas the other variables were positively correlated. This study provides scientific insights into the intervention of online health information-seeking behavior in young and middle-aged patients with stroke and contributes to the enhancement of online health information literacy.

Genetic evidence from Mendelian randomization links CD40 levels to increased risk of estrogen receptor-positive breast cancer

Electron–electron repulsion in carbazole oligomer-attached <i>tris</i> (2,4,6-trichlorophenyl) methyl radicals

Luminescent radicals are gathering much attention as a new class of luminescent material. We have synthesized a new carbazole oligomer (mono, di, tri, tetra) substituted luminescent tris (2,4,6-trichlorophenyl) methyl (TTM) radicals. The photoluminescence (PL) spectra showed emission stemmed from the excited state charge transfer character. Despite the increase in the highest occupied molecular orbital level of the carbazole oligomer associated with increasing the oligomer length, the PL maxima showed a blue shift from di- to tetra-oligomer substitution. This unexpected behavior was explained by quantum chemical calculations, including electron–electron repulsion. The electron–electron repulsion on the donor orbital decreases when the oligomer length increases and leads to the blue shift of the emission. The blue shift of the emission accompanied by an increase in the photoluminescence quantum yield by substituting a large π-conjugated donor to a TTM radical would be a unique method to control the photophysical property of the luminescent radical.

Surface Water Microplastics in the St. Lawrence River and Estuary in Canada

Microplastics (MPs) are synthetic or semisynthetic polymers that are widely distributed throughout most ecosystems and have the potential to be harmful to living organisms. In this study, we assessed the MP fraction in the top 40 cm of surface water in response to varying salinity levels at 11 distinct sites across the St. Lawrence River and Estuary (SLRE). We employed two sampling nets of different mesh size to collect MPs (100 and 300 µm). These nets were simultaneously towed in parallel from a vessel during three separate sampling events at each designated site. Filtrates collected from these samples underwent analysis of plastic fibers, fragments and spheres utilizing Fourier Transform Infrared Spectroscopy (FTIR). Data unequivocally confirmed the presence of MPs at 100% of the sites sampled within the SLRE. The most abundant categories of MPs identified were the fibers, followed by fragments and spheres. The FTIR analysis revealed the predominant materials to be polyester, polyethylene, polypropylene, nylon, and polystyrene. Notably the findings also suggest MPs are more likely aggregating when salinity increases. This work offers valuable insights into the distribution and behavior of MPs contributing to the preservation and management of water resources.

Author Correction: The syntopic occurrence of velvet mites Trombidium spp. (Acariformes: Trombidiidae) with the first characteristics of the larva of Trombidium heterotrichum

Single-file diffusion of active Brownian particles

Single-file diffusion (SFD) is a key mechanism underlying transport phenomena in confined physical and biological systems. In a typical SFD process, microscopic particles are restricted to moving in a narrow channel where they cannot pass one another, resulting in constrained motion and anomalous long-time diffusion. In this study, we use Brownian dynamics simulations and analytical theory to investigate the SFD of athermal active Brownian particles (ABPs)—a minimal model of active colloids. Building on prior work [Schiltz-Rouse et al., Phys. Rev. E 108, 064601 (2023)], where the kinetic temperature, pressure, and compressibility of the single-file ABP system were derived, we develop an accurate analytical expression for the mean square displacement (MSD) of a tagged particle. We find that the MSD exhibits ballistic behavior at short times, governed by the reduced kinetic temperature of the system. At long times, the characteristic subdiffusive scaling of SFD, [⟨(Δx)2⟩∼ t1/2], is preserved. However, self-propulsion introduces significant changes to the 1D-mobility, which we directly relate to the system’s compressibility. Furthermore, we demonstrate that the generalized 1D-mobility, originally proposed by Kollmann for equilibrium systems [M. Kollmann, Phys. Rev. Lett. 90, 180602 (2003)], can be extended to active systems with minimal modification. These findings provide a framework for understanding particle transport in active systems and for tuning transport properties at the microscale, particularly in geometries where motion is highly restricted.

Therapeutic potential of Bacopa monnieri extracts against hepatocellular carcinoma through in-vitro and computational studies

Background Among various cancers, primary liver cancer is the seventh most diagnosed malignancy and is the second most prevalent contributor to cancer-causing deaths. During conventional treatment, the recurrence of disease, low drug inefficacy, and severe side effects are the main limitations. Recently, natural anticancer medicines from the Middle East, Korea, China, Europe, North America, and India have attracted a lot of interest due to their low side effects and better remedial properties. The current study investigated the antioxidative and anticancer effects of ethanolic (BME) and n-hexane (BMH) extracts of B. monnieri (L.) Wettst. Methods In the current study, phytochemical profiling was done using gas chromatography-mass spectrometry (GC-MS) analysis. The antioxidant potential was measured using DPPH, nitric oxide, superoxide anion, and hydrogen peroxide assays, while the cell viability and apoptotic effect were measured by MTT, crystal violet, and annexin V/PI protocols, respectively. Results Higher concentrations of total phenolic contents (274.92±3.52 mgGAE/g), total flavonoid contents (141.99±4.14 mgQE/g) and tannins (55.49±4.63 mgTAE/g) were observed in BME extract with strong antioxidant potential than BMH extract. Also, BME extract showed higher cytotoxicity with less IC50 value (24.70 μg/mL) and a lower percentage of cell viability, while the same extract exhibited 58.65% apoptosis against HepG2 cells in comparison to cisplatin and BMH extract. Furthermore, Spiro[(tricyclo[6.2.2.0(2,7)]dodeca-5,9-diene)-4,1’-cyclobutane]-11,2’-dione from BME extract showed the lead docking score of -8.8, -8.1 and -7.8 kcal/mol against TGF-βR1, TNF-α, and iNOS, respectively. Conclusion In conclusion, the ethanolic extract of B. monnieri has a significant potential for becoming a potent anticancer drug that effectively treats liver damage, including HCC.

Global incidence and mortality of pancreatitis in women of childbearing age from 1990 to 2021

Experimental evidence of quantum Drude oscillator behavior in liquids revealed with probabilistic iterative Boltzmann inversion

The first experimental evidence of quantum Drude oscillator behavior in liquids is uncovered using probabilistic machine learning-augmented iterative Boltzmann inversion applied to noble gas radial distribution functions. Furthermore, classical force fields for noble gases are shown to be reduced to a single parameter through simple empirical relations linked to atomic dipole polarizability. These findings highlight how neutron scattering data can inspire innovative force field design and offer insight into interatomic forces to advance molecular simulations.

SORFPP: Enhancing rich sequence-driven information to identify SEPs based on fused framework on validation datasets

Background Genome sequencing has enabled us to find functional peptides encoded by short open read frames (sORFs) in long non-coding RNAs (lncRNAs). sORFs-encoded peptides (SEPs) regulate gene expression, signaling, and so on and have significant roles, unlike common peptides. Various computational methods have been proposed. However, there is a lack of contributive features and effective models. Therefore, a high-throughput computational method to predict SEPs is needed. Results We propose a computational method, SORFPP, to predict SEPs by mining feature information from multiple perspectives in an experimentally validated dataset from TranLnc. SORFPP fully extracts SEP sequence information using the protein language model ESM-2 and curated traditional encoding, including QSOrder, k-mer, etc. SORFPP uses CatBoost to solve the sparsity problem of traditional encoding. SORFPP also analyzes ESM-2 pre-training characterization information with the Self-attention model. Finally, an ensemble learning framework combines the two models and their results are fed into Logistic Regression model for accurate and robust predictions. For comparison, SORFPP outperforms other state-of-the-art models in Matthew correlation coefficient by 12.2%-24.2% on three benchmark datasets. Conclusion Integrating the ensemble learning strategy with contributive traditional features and the protein language encoding methods shows better performance. Datasets and codes are accessible at https://doi.org/10.6084/m9.figshare.28079897 and http://111.229.198.94:5000/.

Research on product design priority allocation based on user characteristics classification

Prediction of crystal form and study on crystal growth characteristics of TKX-55—a novel heat-resistant energetic material

5,5′-Bis(2,4,6-trinitrophenyl)-2,2′-bi(1,3,4-oxadiazole) (TKX-55) is a new type of heat-resistant energetic material with excellent detonation performance. To study the crystal particle morphology and size control of TKX-55, this study predicted the crystal structure of TKX-55 through quantum chemistry and molecular dynamics simulations as well as simulated and analyzed the crystal morphology changes that occur under the influence of specific solvents and crystal habit modification. Based on the simulation results, this study designed five different recrystallization methods and prepared recrystallized products with different morphologies and particle size distributions. The crystal growth mechanism was analyzed and discussed. The morphology and structure of the recrystallized samples were characterized using scanning electron microscopy, powder x-ray diffraction, and infrared spectroscopy techniques. The thermal properties of the recrystallized samples were tested using differential scanning calorimetry and thermogravimetric analysis. The impact sensitivity of the recrystallized sample was tested, and it was found that the impact sensitivity of the recrystallized product was significantly lower than that of the TKX-55 raw material. Through the combination of simulation and experiment, this study ultimately obtained three morphology rules, narrow particle size distribution, and effectively improved the safety of heat-resistant energetic material crystal particles.

Transmission matrix parameter estimation of COVID-19 evolution with age compartments using ensemble-based data assimilation

The COVID-19 pandemic, with its multiple outbreaks, has posed significant challenges for governments worldwide. Much of the epidemiological modeling relied on pre-pandemic contact information of the population to model the virus transmission between population age groups. However, said interactions underwent drastic changes due to governmental health measures, referred to as non-pharmaceutical interventions. These interventions, from social distancing to complete lockdowns, aimed to reduce transmission of the virus. This work proposes taking into account the impact of non-pharmaceutical measures upon social interactions among different age groups by estimating the time dependence of these interactions in real time based on epidemiological data. This is achieved by using a time-dependent transmission matrix of the disease between different population age groups. This transmission matrix is estimated using an ensemble-based data assimilation system applied to a meta-population model and time series data of age-dependent accumulated cases and deaths. We conducted a set of idealized twin experiments to explore the performance of different ways in which social interactions can be parametrized through the transmission matrix of the meta-population model. These experiments show that, in an age-compartmental model, all the independent parameters of the transmission matrix cannot be unequivocally estimated, i.e., they are not all identifiable. Nevertheless, the time-dependent transmission matrix can be estimated under certain parameterizations. These estimated parameters lead to an increase in forecast accuracy within age-group compartments compared to a single-compartmental model assimilating observations of age-dependent accumulated cases and deaths in Argentina. Furthermore, they give reliable estimations of the effective reproduction number. The age-dependent data assimilation and forecasting of virus transmission are crucial for an accurate prediction and diagnosis of healthcare demand.

Evaluation of Satanin 1 as a potential antifungal antimicrobial peptide to treat Malassezia infections

Super diffusive length dependent thermal conductivity in one-dimensional materials with structural defects: Longitudinal to transverse phonon scattering leads to <i>κ</i> ∝ <i>L</i>1/3 law

Structural defects in one-dimensional heat conductors couple longitudinal (stretching) and transverse (bending) vibrations. This coupling results in the scattering of longitudinal phonons to transverse phonons and backward. We show that the decay rate of longitudinal phonons due to this scattering scales with their frequencies as ω3/2 within the long wavelength limit (ω → 0), which is a more efficient scattering compared to the traditionally considered Rayleigh scattering within the longitudinal band (ω2). This scattering results in temperature-independent thermal conductivity, depending on the size as κ ∝ L1/3 for sufficiently long materials. This predicted length dependence is observed in nanowires, although the temperature dependence seen there is possibly because of deviations from pure one-dimensional behavior. The significant effect of interaction of longitudinal phonons with transverse phonons is consistent with the earlier observations of a substantial suppression of thermal energy transport by kinks, obviously leading to such interaction, although anharmonic interaction can also be significant.