PACKMOL-GUI: An All-In-One VMD Interface for Efficient Molecular Packing.

PACKMOL is a widely utilized molecular modeling tool within the computational chemistry community. However, its tremendous advantages have been impeded by the longstanding lack of a robust open-source graphical user interface (GUI) that integrates parameter settings with the visualization of molecular and geometric constraints. To address this limitation, we have developed PACKMOL-GUI, a VMD plugin that leverages the dynamic extensibility of the Tcl/Tk toolkit.

Strategically Engineered Metal Cluster-Rare Earth Oxide Heterojunction Catalyst for High-Performance Lean Electrolyte Lithium-Sulfur Batteries.

Developing high-energy-density lithium-sulfur batteries faces serious polysulfide shuttle effects and sluggish conversion kinetics, often necessitating the excessive use of electrolytes, which in turn adversely affects battery performance. Our study introduces a meticulously designed electrocatalyst, Cu-CeO@N/C, to enhance lean-electrolyte lithium-sulfur battery performance. This catalyst, featuring in situ synthesized Cu clusters, regulates oxygen vacancies in CeO and forms Cu-CeO heterojunctions, thereby diminishing sulfur conversion barriers and hastening reaction kinetics through the generation of S/S intermediates.

A cross-species inducible system for enhanced protein expression and multiplexed metabolic pathway fine-tuning in bacteria.

Inducible systems are crucial to metabolic engineering and synthetic biology, enabling organisms that function as biosensors and produce valuable compounds. However, almost all inducible systems are strain-specific, limiting comparative analyses and applications across strains rapidly. This study designed and presented a robust workflow for developing the cross-species inducible system.

An Efficient Cluster-Based Mutual Authentication and Key Update Protocol for Secure Internet of Vehicles in 5G Sensor Networks.

The Internet of Vehicles (IoV), a key component of smart transportation systems, leverages 5G communication for low-latency data transmission, facilitating real-time interactions between vehicles, roadside units (RSUs), and sensor networks. However, the open nature of 5G communication channels exposes IoV systems to significant security threats, such as eavesdropping, replay attacks, and message tampering. To address these challenges, this paper proposes the Efficient Cluster-based Mutual Authentication and Key Update Protocol (ECAUP) designed to secure IoV systems within 5G-enabled sensor networks.

Personalized Federated Learning Scheme for Autonomous Driving Based on Correlated Differential Privacy.

In the era of big data, advanced data processing devices and smart sensors greatly benefit us in many areas. As for each individual user, data sharing can be an essential part of the process of data collection and transmission. However, the issue of constant attacks on data privacy arouses huge concerns among the public.

Photoreconfigurable Metasurface for Independent Full-Space Control of Terahertz Waves.

We present a novel photoreconfigurable metasurface designed for independent and efficient control of electromagnetic waves with identical incident polarization and frequency across the entire spatial domain. The proposed metasurface features a three-layer architecture: a top layer incorporating a gold circular split ring resonator (CSRR) filled with perovskite material and dual -shaped perovskite resonators; a middle layer of polyimide dielectric; and a bottom layer comprising a perovskite substrate with an oppositely oriented circular split ring resonator filled with gold. By modulating the intensity of a laser beam, we achieve autonomous manipulation of incident circularly polarized terahertz waves in both transmission and reflection modes.

Lens-Free On-Chip Quantitative Phase Microscopy for Large Phase Objects Based on a Biplane Phase Retrieval Method.

Lens-free on-chip microscopy (LFOCM) is a powerful computational imaging technology that combines high-throughput capabilities with cost efficiency. However, in LFOCM, the phase recovered by iterative phase retrieval techniques is generally wrapped into the range of -π to π, necessitating phase unwrapping to recover absolute phase distributions. Moreover, this unwrapping process is prone to errors, particularly in areas with large phase gradients or low spatial sampling, due to the absence of reliable initial guesses.

Multi-Centered Pre-Treatment CT-Based Radiomics Features to Predict Locoregional Recurrence of Locally Advanced Esophageal Cancer After Definitive Chemoradiotherapy.

: We constructed a prediction model to predict a 2-year locoregional recurrence based on the clinical features and radiomic features extracted from the machine learning method using computed tomography (CT) before definite chemoradiotherapy (dCRT) in locally advanced esophageal cancer. : A total of 264 patients (156 in Beijing, 87 in Tianjin, and 21 in Jiangsu) were included in this study. All those locally advanced esophageal cancer patients received definite radiotherapy and were randomly divided into five subgroups with a similar number and divided into training groups and validation groups by five cross-validations.

A Simple One-Pot Method for the Synthesis of BiFeO/BiFeO Heterojunction for High-Performance Photocatalytic Degradation Applications.

This study presents a facile one-pot synthesis method to fabricate BiFeO-BiFeO-BiO heterojunction photocatalysts with controllable compositions and pure phases. Three different binary heterojunctions (BiFeO/BiFeO, BiFeO/BiO, and BiFeO/BiO) and a ternary BiFeO/BiFeO/BiO heterojunction were formed, all exhibiting significantly enhanced photocatalytic performance for the degradation of methylene blue (MB) and phenol under visible light irradiation, outperforming the individual compositions. Notably, the BiFeO/BiFeO heterojunction achieved the highest degradation efficiency (93.

Preparation and Applications of Multifunctional MXene/Tussah Silk Fabric.

The development of functional textiles has become a key focus in recent years, aiming to meet the diverse requirements of modern society. MXene has excellent conductivity, hydrophilicity, and UV resistance, and is widely used in electromagnetic shielding, sensors, energy storage, and photothermal conversion. Tussah silk (TS) is a unique natural textile raw material and has a unique jewelry luster, natural luxury, and a smooth and comfortable feel.

Highly Stable Flexible SERS-Imprinted Membrane Based on Plasmonic MOF Material for the Selective Detection of Chrysoidin in Environmental Water.

Chrysoidin (CG) can be ingested into the human body through the skin and cause chronic toxicity, so the detection of CG levels in the environment is crucial. In this study, we synthesize F-Ag@ZIF-8/PVC molecular-imprinted membranes (FZAP-MIM) by an innovative combination of SERS detection, membrane separation, and a molecular-imprinted technique in order to perform the analysis of CG in water. The plasmonic MOF material as a SERS substrate helps to enrich the target and realize the spatial overlap of the target with the nanoparticle tip "hotspot".

Phycospheric Bacteria Alleviate the Stress of Erythromycin on by Regulating Nitrogen Metabolism.

Macrolide pollution has attracted a great deal of attention because of its ecotoxic effects on microalgae, but the role of phycospheric bacteria under antibiotic stress remains unclear. This study explored the toxic effects of erythromycin (ERY) on the growth and nitrogen metabolism of ; then, it analyzed and predicted the effects of the composition and ecological function of phycospheric bacteria on microalgae under ERY stress. We found that 0.

Combining Controlled-Release and Normal Urea Enhances Rice Grain Quality and Starch Properties by Improving Carbohydrate Supply and Grain Filling.

Controlled-release nitrogen fertilizers are gaining popularity in rice ( L.) cultivation for their ability to increase yields while reducing environmental impact. Grain filling is essential for both the yield and quality of rice.

Magnetic Molecularly Imprinted Polymers with Hydrophilic Shells for the Selective Enrichment and Detection of Rosmarinic Acid in Aqueous Extraction.

Rosmarinic acid (RA) is a natural active compound widely found in many plants belonging to the family of , , and so on, which has various important bioactivities, including being anti-oxidative, anti-inflammatory, antiviral, etc. Herein, novel hydrophilic magnetic molecularly imprinted polymers (HMMIPs) with a regular core-shell structure were successfully developed using RA as a template molecule, acrylamide (AM) as a functional monomer, N-N 'methylenebisacrylamide (MBA) as a cross-linking agent, and water as the porogen. After a series of characterization and adsorption performance analyses, it was found that HMMIPs are hydrophilic with an adsorption capacity of 8.

Effect of miR-1285-3p as a diagnostic biomarker for chronic heart failure on vascular endothelial cells : (Effect of miR-1285-3p as a biomarker for CHF on HUVECs).

Background: MicroRNAs (miRNAs) are closely related to cardiovascular diseases, including chronic heart failure (CHF). Endothelial dysfunction can lead to heart failure. The purpose of this study was to evaluate the clinical significance of miR-1285-3p in CHF patients, with the aim of identifying a novel and effective biomarker for CHF.

Chinese burden of depressive disorders from 1990 to 2021 and prediction for 2030: analysis of data from the global burden of disease study 2021.

Background: This study aims to examine the temporal changes in the incidence, prevalence, and disability-adjusted life years (DALYs) of depressive disorders as well as its association with age, period, and birth cohort among Chinese from 1990 to 2021, and forecast the future trends of incidence rates and numbers from 2022 to 2030.

Methods: Data for analysis were obtained from the Global Burden of Disease (GBD) 2021. Joinpoint analysis was used to calculate the annual percentage change (APC) and average annual percent change (AAPC) to describe the rates of depressive disorders.

A novel machine learning-based immune prognostic signature for improving clinical outcomes and guiding therapy in colorectal cancer: an integrated bioinformatics and experimental study.

Immune cells are pivotal components in the tumor microenvironment (TME), which can interact with tumor cells and significantly influence cancer progression and therapeutic outcomes. Therefore, classifying cancer patients based on the status of immune cells within the TME is increasingly recognized as an effective approach to identify prognostic biomarkers, paving the way for more effective and personalized cancer treatments. Considering the high incidence and mortality of colorectal cancer (CRC), in this study, an integrated machine learning survival framework incorporating 93 different algorithmic combinations was utilized to determine the optimal strategy for developing an immune-related prognostic signature (IRPS) based on the average C-index across the four CRC cohorts.

Cancer-associated fibroblasts induce almonertinib resistance in non-small cell lung cancer.

Background: Almonertinib is the initial third-generation EGFR-TKI in China, but its resistance mechanism is unknown. Cancer-associated fibroblasts (CAFs) are essential matrix components in the tumor microenvironment, but their impact on almonertinib resistance is unknown. This study aimed to explore the correlation between CAFs and almonertinib resistance in non-small cell lung cancer (NSCLC).

Impact of cancer-related fatigue on quality of life in patients with cancer: multiple mediating roles of psychological coherence and stigma.

Objective: The goal of this current research was to explore the impact of cancer-related fatigue on the quality of life among patients with cancer, as well as the multiple mediating roles of psychological coherence and stigma.

Methods: This study utilized a cross-sectional design. A questionnaire was administered between November 2022 and May 2023 to 364 patients with cancer in two tertiary hospitals in Jinzhou City, Liaoning Province, China.

Quantitative evaluation of two-way referral policies based on PMC index model.

Objective: Perfect policy system support is the key to effective work, and policy evaluation can provide theoretical basis for policy revision. This study aims to quantitatively evaluate the two-way referral policy in China and thus improve the policy system of two-way referral.

Methods: This research focuses on 14 two-way referral policies published from 2007 to 2021.

Preparation of ofloxacin molecularly imprinted polymer Raman sensor based on magnetic graphene oxide.

Ofloxacin is a commonly used quinolone antibiotic that is also used as a feed supplement in livestock production and in plant disease prevention and treatment. However, the excessive use and abuse of ofloxacin will accumulate along the food chain and endanger human health. Therefore, the development of a simple, rapid, and sensitive detection method for the determination of ofloxacin is critical.

High-sensitivity, high-speed, broadband mid-infrared photodetector enabled by a van der Waals heterostructure with a vertical transport channel.

The realization of room-temperature-operated, high-performance, miniaturized, low-power-consumption and Complementary Metal-Oxide-Semiconductor (CMOS)-compatible mid-infrared photodetectors is highly desirable for next-generation optoelectronic applications, but has thus far remained an outstanding challenge using conventional materials. Two-dimensional (2D) heterostructures provide an alternative path toward this goal, yet despite continued efforts, their performance has not matched that of low-temperature HgCdTe photodetectors. Here, we push the detectivity and response speed of a 2D heterostructure-based mid-infrared photodetector to be comparable to, and even superior to, commercial cooled HgCdTe photodetectors by utilizing a vertical transport channel (graphene/black phosphorus/molybdenum disulfide/graphene).

Operando monitoring of the functional role of tetrahedral cobalt centers for the oxygen evolution reaction.

The complexity of the intrinsic oxygen evolution reaction (OER) mechanism, particularly the precise relationships between the local coordination geometry of active metal centers and the resulting OER kinetics, remains to be fully understood. Herein, we construct a series of 3 d transition metal-incorporated cobalt hydroxide-based nanobox architectures for the OER which contain tetrahedrally coordinated Co(II) centers. Combination of bulk- and surface-sensitive operando spectroelectrochemical approaches reveals that tetrahedral Co(II) centers undergo a dynamic transformation into highly active Co(IV) intermediates acting as the true OER active species which activate lattice oxygen during the OER.

Anti-CRISPR proteins in Gluconobacter oxydans inactivate FnCas12a by acetylation.

Gluconobacter oxydans is an important chassis cell for one-step production of vitamin C. Previous studies reported that CRISPR/Cas12a is naturally inactivated in G. oxydans, but the specific mechanism remains unclear.