Diffusion, mechanical and thermal properties of sT hydrogen hydrate by machine learning potential.

Newly-synthesized structure T (sT) hydrate show promising practical applications in hydrogen storage and transport, yet the properties remain poorly understood. Here, we develop a machine learning potential (MLP) of sT hydrogen hydrate derived from quantum-mechanical molecular dynamics (MD) simulations. Using this MLP forcefield, the structural, hydrogen diffusion, mechanical and thermal properties of sT hydrogen hydrate are extensively explored.

FNIRS-Based Energy Landscape Analysis to Signify Brain Activity Dynamics of Individuals With Depression.

Background: Major depressive disorder (MDD) is one of the most common mental disorders, and the number of individuals with MDD (MDDs) continues to increase. Therefore, there is an urgent need for an objective characterization and real-time detection method for depression. Functional near-infrared spectroscopy (fNIRS) is a non-invasive tool, which is widely used in depression research.

Analysis of the spatial and temporal evolution of drought in Henan based on a nonlinear composite drought index.

It is of practical significance to provide a reference for drought mitigation and water resource enhancement planning in the Henan Province region and to analyze the spatial and temporal evolution characteristics of meteorological agricultural drought in the region. In this study, a multivariate (precipitation, potential evapotranspiration, soil moisture and normalized vegetation index) composite drought index CCDI was constructed based on the D Vine copula model, and the correlations between the CCDI and the standardized precipitation evapotranspiration index (SPEI) and between the CCDI and the standardized soil moisture index (SSI) were analyzed. The ability of the CCDI to evaluate meteorological agricultural drought was assessed, and typical drought events were selected for validation.

Effects of different sand fixation plantations on soil properties in the Hunshandake Sandy Land, Eastern Inner Mongolia, China.

Planting forests is an effective way to improve desertification. In order to elucidate the impacts of different vegetation types on soil development and restoration of degraded lands, we compared the properties of soils at different depths in three plantation forests in the Hunsandak Sandy Land in the Chinese agro-pastoral ecotone (Ulmus pumila, Pinus sylvestris var. mongolica, and Populus simonii).

Discovery of new fungal jumonji H3K27 demethylase inhibitors for the treatment of Cryptococcus neoformans and Candida auris infections.

Invasive fungal infections have become a serious public health problem. To tackle the challenges of limited efficacy in antifungal therapy and severe drug resistance, antifungal drugs with new mechanisms of action are urgently needed. Our previous study identified JIB-04 to be an inhibitor of fungal histone demethylase (HDM).

Computed tomography enterography radiomics and machine learning for identification of Crohn's disease.

Background: Crohn's disease is a severe chronic and relapsing inflammatory bowel disease. Although contrast-enhanced computed tomography enterography is commonly used to evaluate crohn's disease, its imaging findings are often nonspecific and can overlap with other bowel diseases. Recent studies have explored the application of radiomics-based machine learning algorithms to aid in the diagnosis of medical images.

Nomogram prediction for periodontitis in Chinese pregnant women with different sociodemographic and oral health behavior characteristics: a community-based study.

Background: Periodontitis is associated with poor pregnancy outcomes, indicating periodontal health as an important health concern for pregnant women. Herein, this study identified risk indicators for periodontitis and developed a nomogram for predicting the risk of periodontitis in pregnancy by analyzing periodontitis and associated factors in pregnant women.

Materials And Methods: A community-based cross-sectional study was conducted by including 438 pregnant women at 10-36 gestational weeks from Langfang, China.

Impact of baseline body composition on prognostic outcomes in urological malignancies treated with immunotherapy: a pooled analysis of 10 retrospective studies.

Objective: Numerous epidemiological investigations have explored the impact of body composition on the effectiveness of immune checkpoint inhibitors (ICIs) in urological malignancies (UM) patients, yielding conflicting findings. As a result, our study aims to elucidate the influence of baseline body composition on the long-term prognosis of UM patients treated with ICIs.

Methods: We employed a rigorous systematic search across various databases, including PubMed, Embase, the Cochrane Library, and Google Scholar, to identify studies meeting our inclusion criteria.

Impacts of forest age on soil characteristics and fertility quality of shelter forest at the southern edge of the Horqin Sandy Land, China.

The sand fixing shelter forests in the Horqin Sandy Land are a key area in the "3-North" Shelter Forest Program in China, which has a history of over 50 years of artificial afforestation. Carr is one of the most dominant silvicultural species in the region. The aim of this study is to understand the soil characteristics and soil fertility of shelter forests at different growth stages and to establish a scientific basis for soil nutrient regulation and sustainable management of shelter forests at the southern edge of the Horqin Sandy Land.

HTR+: a novel algorithm for identifying type and polycrystal of gas hydrates.

In this work, the hierarchical topology ring (HTR+) algorithm, an extension of the HTR algorithm, was developed for identifying gas hydrate types, cage structures, and grain boundaries (GBs) within polycrystalline structures. Utilizing molecular dynamics trajectories of polycrystalline hydrates, the accuracy of the HTR+ algorithm is validated in identifying sI, sII and sH hydrate types, hydrate grains, and GBs in multi-hydrate polycrystals, as well as clathrate cages at GBs. Additionally, during the hydrate nucleation and growth processes, clathrate cages, hydrate type, hydrate grains and ice structures are accurately recognized.

The involvement of VEGF and VEGFR in bacterial recognition and regulation of antimicrobial peptides in Eriocheir sinensis.

Vascular endothelial growth factor (VEGF) and VEGF reporter (VEGFR) are essential molecules in VEGF signalling pathway. Although the functions of VEGF and VEGFR have been well reported in vertebrates, their functions are still poorly understood in invertebrates. In this study, the open reading frame sequences of EsVEGF1 and EsVEGFR4 were cloned from Eriocheir sinensis, and their corresponding proteins shared typical structure characteristics with their counterparts in other species.

Insights into the mechanical stability of tetrahydrofuran hydrates from experimental, machine learning, and molecular dynamics perspectives.

Natural gas hydrates (NGHs) hold immense potential as a future energy resource and for sustainable applications such as gas capture and storage. Due to the challenging formation conditions, however, their mechanical properties remain poorly understood. Herein, the mechanical characteristics of tetrahydrofuran (THF) hydrates, a proxy for methane hydrates, were investigated at different ice contents, strain rates, and temperatures using uniaxial compressive experiments.

Influence of dextrans on the textural, rheological, and microstructural properties of acid-induced faba bean protein gels.

Dextrans (DXs) are a group of natural polysaccharides with different branching patterns. Previous studies examining the effects of DXs on plant protein gels have only focused on α-(1 → 3)-branched DXs. Here, we compared the effects of α-(1 → 3)-branched DX L12 with those of two α-(1 → 2)-branched DXs on the properties of glucono-δ-lactone-induced faba bean protein isolate (FPI) gels.

All-dielectric absorber based on nano-graphite sheets/ionogels with configurable absorbing band.

With the increasing complexity of the electromagnetic environment, there is a growing demand for the manipulation of electromagnetic waves, leading to the rapid development in configurable microwave absorbers. All-dielectric absorbers offer broadband and high-intensity absorption effects in microwave absorption and shielding. However, they face a significant challenge: their performance is not adjustable once the design is completed.

The Promoting Role of HK II in Tumor Development and the Research Progress of Its Inhibitors.

Increased glycolysis is a key characteristic of malignant cells that contributes to their high proliferation rates and ability to develop drug resistance. The glycolysis rate-limiting enzyme hexokinase II (HK II) is overexpressed in most tumor cells and significantly affects tumor development. This paper examines the structure of HK II and the specific biological factors that influence its role in tumor development, as well as the potential of HK II inhibitors in antitumor therapy.

Effects of Dextran on the Gel Properties of Faba Bean Protein Isolates Prepared Using Different Processes.

The properties of faba bean ( L.) protein isolate (FPI) gels depend on their starting protein material and can be modulated by the addition of polysaccharides. In order to investigate the interplay between these two factors, commercial FPI (FPI) and FPI prepared in-house (FPI) were used to fabricate glucono-delta-lactone-induced gels, with or without dextran (DX) addition.

Expression characteristics and inhibitory activity of a leucine-rich repeat (LRR)-only protein in the Chinese mitten crab, Eriocheir sinensis.

The leucine-rich repeat (LRR) domain is a crucial structure in a variety of immune related proteins and displays multiple immune functions. In this study, the open reading frame (ORF) of an LRR-only protein was cloned from the Chinese mitten crab, Eriocheir sinensis (EsLRRop1). The protein sequence of EsLRRop1 contained seven LRR motifs, three LRR-TYP motifs and an LRRCT motif.

Alterations of oral microbiota are associated with the development and severity of acute pancreatitis.

Acute pancreatitis (AP) is a common abdomen clinical emergency. Most APs have mild clinical symptoms and a good prognosis. However, about 20% of patients develop severe acute pancreatitis (SAP), increasing morbidity and mortality.

Advanced glycation end products initiate the mutual promoting cycle between centrosome amplification and the release of inflammatory cytokines in human vascular endothelial cells.

Inflammation is implicated in the development of diabetic complications including vascular pathology. Centrosome is known to play a role in cell secretion. We have reported that diabetes can trigger centrosome amplification (CA).

Predicting mechanical properties of COhydrates: machine learning insights from molecular dynamics simulations.

Understanding the mechanical properties of COhydrate is crucial for its diverse sustainable applications such as COgeostorage and natural gas hydrate mining. In this work, classic molecular dynamics (MD) simulations are employed to explore the mechanical characteristics of COhydrate with varying occupancy rates and occupancy distributions of guest molecules. It is revealed that the mechanical properties, including maximum stress, critical strain, and Young's modulus, are not only affected by the cage occupancy rate in both large 56and small 5cages, but also by the distribution of guest molecules within the cages.

Thermal conductivity of fivefold twinned silicon-germanium heteronanowires.

The thermal transport properties of five-fold twinned (5FT) germanium-silicon (Ge-Si) heteronanowires (h-NWs) with varying cross-sectional areas, germanium (Ge) domain ratios and heterostructural patterns are investigated using homogeneous nonequilibrium molecular dynamics (HNEMD) simulations. The results demonstrate a distinctive behavior in the thermal conductivity () of 5FT-NWs, characterized by a "flipped" trend at a critical cross-sectional area. This behavior is attributed to the hydrodynamic phonon flow, arising from the normal three-phonon scattering process in the low-frequency region.

Photochemistry in the urban agglomeration along the coastline of southeastern China: Pollution mechanism and control implication.

The concentrations of ground-level ozone (O) in China have undergone a rapid increase in recent years, resulting in adverse impacts on the air quality and climate change. However, limited research has been conducted on the coastal urban agglomerations with increasingly serious O pollution. Therefore, in order to better understand in situ photochemistry, comprehensive field observations of O and its precursors, coupled with the model simulation, were conducted in autumn of 2019 at six sites in an urban agglomeration along the coastline of southeastern China.

Accuracy Evaluation Trial of Mixed Reality-Guided Spinal Puncture Technology.

Purpose: To evaluate the accuracy of mixed reality (MR)-guided visualization technology for spinal puncture (MRsp).

Methods: MRsp involved the following three steps: 1. Lumbar spine computed tomography (CT) data were obtained to reconstruct virtual 3D images, which were imported into a HoloLens (2nd gen).

Electric field as a crystallization switch of heterogeneous ice formation.

Using molecular dynamics simulations, we investigated the effect of external electric field on ice formation with the present of a substrate surface. It turns out that the electric field can affect the ice formation on substrate surface by altering the dipole orientation of interfacial water molecules (IWs): a crossover from inhibiting to promoting ice formation with the increase of electric field strength. According to the influence of the electric field on ice formation, the electric field strength range of 0.