Computationally Efficient Polarizable MD Simulations: A Simple Water Model for the Classical Drude Oscillator Polarizable Force Field.

An improvement in the computational efficiency of polarizable force field simulations is made through the development of a polarizable Drude water model, SWM3, in combination with the use of Lennard-Jones Particle Mesh Ewald (LJPME) for the treatment of long-range LJ interactions. The experimental bulk properties, density, heat of vaporization, dielectric constant, and self-diffusion constant of the SWM3 model are accurately replicated at ambient condition. The temperature dependence of the bulk properties is also captured except for the density.

The Anti-Inflammatory Effects of Formononetin, an Active Constituent of Var. , via Modulation of Macrophage Autophagy and Polarization.

var. (Willd.) Maesen & S.

Critical evaluation of extracellular polymeric substances extraction methods: Extraction efficiency, molecular characteristics, and heavy metals binding properties.

Extracellular polymeric substances (EPS) significantly influence the properties and performance of waste activated sludge. Various pretreatment protocols with different extraction efficiency and characteristics of EPS have been reported, which markedly impact subsequent treatment and disposal of sewage sludge. This study systematically assesses the EPS properties from twelve extraction pretreatment methods.

Association between BMI and outcomes in critically ill patients: an analysis of the MIMIC-III database.

Obesity is a significant public health challenge, yet the link between BMI and mortality in critical illness remains unclear. This study analyzed 19,311 patients from the MIMIC-III database, categorized into underweight, normal weight, overweight, and obese groups. Using Cox models and restricted cubic splines, we explored the complex association between BMI and mortality.

Detection of Putative Ligand Dissociation Pathways in Proteins Using Site-Identification by Ligand Competitive Saturation.

Drug efficacy often correlates better with dissociation kinetics than binding affinity alone. To study binding kinetics computationally, it is necessary to identify all of the possible ligand dissociation pathways. The site identification by ligand competitive saturation (SILCS) method involves the precomputation of a set of maps (FragMaps), which describe the free energy landscapes of typical chemical functionalities in and around a target protein or RNA.

SMEA-YOLOv8n: A Sheep Facial Expression Recognition Method Based on an Improved YOLOv8n Model.

Sheep facial expressions are valuable indicators of their pain levels, playing a critical role in monitoring their health and welfare. In response to challenges such as missed detections, false positives, and low recognition accuracy in sheep facial expression recognition, this paper introduces an enhanced algorithm based on YOLOv8n, referred to as SimAM-MobileViTAttention-EfficiCIoU-AA2_SPPF-YOLOv8n (SMEA-YOLOv8n). Firstly, the proposed method integrates the parameter-free Similarity-Aware Attention Mechanism (SimAM) and MobileViTAttention modules into the CSP Bottleneck with 2 Convolutions(C2f) module of the neck network, aiming to enhance the model's feature representation and fusion capabilities in complex environments while mitigating the interference of irrelevant background features.

Enhanced phosphorus bioavailability of biochar derived from sewage sludge co-pyrolyzed with K, Ca-rich biomass ash.

Sewage sludge has great potential for phosphorus (P) recovery. However, sewage sludge-derived biochar suffers from low P bioavailability in land application. K, Ca-rich biomass ash was used to co-pyrolyze with sewage sludge to enhance P bioavailability of synthesized biochar.

Modeling Ligand Binding Site Water Networks with Site Identification by Ligand Competitive Saturation: Impact on Ligand Binding Orientations and Relative Binding Affinities.

Appropriate treatment of water contributions to protein-ligand interactions is a very challenging problem in the context of adequately determining the number of waters to investigate and undertaking conformational sampling of the ligands, the waters, and the surrounding protein. In the present study, an extension of the Site Identification by Ligand Competitive Saturation-Monte Carlo (SILCS-MC) docking approach is presented that enables the determination of the location of water molecules in the binding pocket and their impact on the predicted ligand binding orientation and affinities. The approach, termed SILCS-WATER, involves MC sampling of the ligand along with explicit water molecules in a binding site followed by selection of a subset of waters within specified energetic and distance cutoffs that contribute to ligand binding and orientation.

Inheritance of Cry2Ab2 resistance in two Helicoverpa zea (Lepidoptera: Noctuidae) populations resistant to single- and dual-Bacillus thuringiensis proteins.

Cry2Ab2 is a Bacillus thuringiensis (Bt) protein that has been pyramided with Cry1A.105 in transgenic maize and Cry1Ac in cotton to control some major lepidopteran pests including the corn earworm/bollworm, Helicoverpa zea (Boddie). However, the widespread occurrence of resistance of this pest to the pyramided Cry1A/Cry2A crops in the southern region of the United State has become a threat to the sustainability of the technology.

Variable emission factors of CH and NO from WWTPs: A model-based analysis on available data.

Climate change and carbon emissions are increasingly becoming a global concern, and thus wastewater treatment plants (WWTPs) are also receiving extensive attention due to direct greenhouse gas (GHG) emissions of methane (CH) and nitrous oxide (NO). Although there have been many emission factors (EFs) of CH and NO in literature, they are changeful due to different processes and boundaries, which limits their values for reference and comparison. With this study, in situ monitored CH and NO data reported in literature were retrieved for recalculating their EFs.

Toripalimab Plus Chemotherapy as a First-Line Therapy for Extensive-Stage Small Cell Lung Cancer: The Phase 3 EXTENTORCH Randomized Clinical Trial.

Importance: Patients with extensive-stage small cell lung cancer (ES-SCLC) have poor prognoses and unmet medical needs.

Objective: To evaluate the efficacy and safety of toripalimab plus etoposide and platinum-based chemotherapy (EP) vs placebo plus EP as a first-line treatment for patients with ES-SCLC.

Design, Setting, And Participants: This multicenter, double-blind, placebo-controlled phase 3 randomized clinical trial (EXTENTORCH study) enrolled patients from September 26, 2019, to May 20, 2021, and was conducted at 49 sites in China.

Revised 4-Point Water Model for the Classical Drude Oscillator Polarizable Force Field: SWM4-HLJ.

In this work the 4-point polarizable SWM4 Drude water model is reparametrized. Multiple models were developed using different strategies toward reproduction of specific target data. Results indicate that no individual model can reproduce all the selected target data in the context of the present form of the potential energy function.

Mussel-like polydopamine-assisted aggregation-induced emission nanodot for enhanced broad-spectrum antimicrobial activity: In vitro and in vivo validation.

Emerging luminogens with aggregation-induced emission properties, namely AIEgens, demonstrated excellent anti-bacteria activity potential. However, their application still limited by the low antibacterial activity caused by the poor binding with bacteria. Polydopamine (PDA), an important biological macromolecule, possesses superior adhesion ability toward various material surface, including bacteria.

Bidirectional interaction between IL and 17A/IL-17RA pathway dysregulation and α-synuclein in the pathogenesis of Parkinson's disease.

Parkinson's disease (PD) pathogenesis is characterized by α-synuclein (α-syn) pathology, which is influenced by various factors such as neuroinflammation and senescence. Increasing evidence has suggested a pivotal role for Interleukin-17A(IL-17A) and Interleukin-17 Receptor A (IL-17RA) in PD, yet the trigger and impact of IL-17A/IL-17RA activation in PD remains elusive. This study observed an age-related increase in IL-17A and IL-17RA in the human central nervous system, accompanied by increased α-syn and senescence biomarkers.

Comprehensive evaluation of bioavailable phosphorus in biochar synthesized by co-pyrolysis of sewage sludge and straw ash.

The world's phosphorus (P) resources are gradually depleting. Sewage sludge is an important secondary P resource, and sludge-derived biochar for land use is an effective way to achieve P recovery. However, P in biochar synthesized by direct pyrolysis of sludge usually shows comparatively low bioavailability.

-Based Hierarchical Structures for Solar Thermal Clean Water Production from High-Salinity Wastewater.

Biomaterial-based solar-driven evaporation has great potential for wastewater treatment and seawater desalination with a high energy conversion and utilization efficiency. However, technology gaps still exist for effectively and directly applying multiscale structures and intrinsic water transport channels of natural materials to enhance high-efficiency photothermal evaporation. In this study, a high-performance biomass-derived photothermal evaporative material was obtained using , a common aquatic floating plant, together with simple poly(-phenylenediamine) oxidation modification, building a hybrid biomass evaporator.

Ultra-Durable Polysilicon Based Tribovoltaic Nanogenerators for Bearing In Situ Rotational Speed Sensing.

Tribovoltaic nanogenerator (TVNG) is an emerging energy device with the advantages of direct current and high power density. At present, many TVNGs are based on single-crystal materials, which are expensive and fragile during structural processing. Here, a polysilicon-based TVNG for bearing in situ rotational speed sensing is developed, which has the same level of performance and lower cost compared to monocrystalline silicon.

Boosting the Electrocatalytic Oxygen Reduction Activity of MnN-Doped Graphene by Axial Halogen Ligand Modification.

Exploring highly active electrocatalysts as platinum (Pt) substitutes for the oxygen reduction reaction (ORR) remains a significant challenge. In this work, single Mn embedded nitrogen-doped graphene (MnN) with and without halogen ligands (F, Cl, Br, and I) modifying were systematically investigated by density functional theory (DFT) calculations. The calculated results indicated that these ligands can transform the and orbitals of Mn atom in MnN near the Fermi-level into dz2 orbital, and shift the -band center away from the Fermi-level to reduce the adsorption capacity for reaction intermediates, thus enhancing the ORR catalytic activity of MnN.

Enhancing SILCS-MC via GPU Acceleration and Ligand Conformational Optimization with Genetic and Parallel Tempering Algorithms.

In the domain of computer-aided drug design, achieving precise and accurate estimates of ligand-protein binding is paramount in the context of screening extensive drug libraries and performing ligand optimization. A fundamental aspect of the SILCS (site identification by ligand competitive saturation) methodology lies in the generation of comprehensive 3D free-energy functional group affinity maps (FragMaps), encompassing the entirety of the target molecule structure. These FragMaps offer an intricate landscape of functional group affinities across the protein, bilayer, or RNA, acting as the basis for subsequent SILCS-Monte Carlo (MC) simulations wherein ligands are docked to the target molecule.

The Identification of as a Causal Agent of Northern Anthracnose of Sorghum in China and Estimation of Host Resistance.

Sorghum northern anthracnose is a leaf disease affecting sorghum, which results in plant death and substantial yield loss. This study aimed to effectively understand the disease, clarify its biological characteristics, and evaluate the resistance of germplasm resources. A field sample was collected to isolate and purify the pathogen.

LILRB4 knockdown inhibits aortic dissection development by regulating pyroptosis and the JAK2/STAT3 signaling pathway.

Aortic dissection (AD) is a life-threatening condition with a high mortality rate and without effective pharmacological therapies. Our previous study illustrated that leukocyte immunoglobulin-like receptor B4 (LILRB4) knockdown promoted the contractile phenotypic switch and apoptosis of AD cells. This study aimed to further investigate the role of LILRB4 in animal models of AD and elucidate its underlying molecular mechanisms.