Adsorption and C-C bond cleavage of benzene on hematite α-FeO surfaces: a DFT mechanistic study.

Reforming tar molecules into smaller gaseous molecules has been a critical challenge for biomass energy utilization. Hematite (α-FeO) has been demonstrated as an effective catalyst for the catalytic reforming of tar, nevertheless, the detailed mechanism of α-FeO catalyzed tar reforming remains unclear. In this work, we apply the density functional theory method to investigate this problem.

Multiple Parameter Replica Exchange Gaussian Accelerated Molecular Dynamics for Enhanced Sampling and Free Energy Calculation of Biomolecular Systems.

This study introduces a novel method named multiple parameter replica exchange Gaussian accelerated molecular dynamics (MP-Rex-GaMD), building on the Gaussian accelerated molecular dynamics (GaMD) algorithm. GaMD enhances sampling and retrieves free energy information for biomolecular systems by adding a harmonic boost potential to smooth the potential energy surface without the need for predefined reaction coordinates. Our innovative approach advances the acceleration power and energetic reweighting accuracy of GaMD by incorporating a replica exchange algorithm that enables the exchange of multiple parameters, including the GaMD boost parameters of force constant and energy threshold, as well as temperature.

Utilizing Industrial Sludge Ash in Brick Manufacturing and Quality Improvement.

This research demonstrates changes in the behaviors and characteristics of sintered bricks while using industrial sludge ash (ISA) and waste glass (WG) as a replacement for clay in the brick manufacturing procedure. Owing to the limited amount of available land in Taiwan, it is becoming increasingly difficult to locate suitable sites for sanitary landfills, which is a common final disposal method for ash that is produced during thermal treatment in sludge factories. To meet the urgent need for land, the final waste disposal must convert this waste into a new resource.

Mechanistic insights into ligand dissociation from the SARS-CoV-2 spike glycoprotein.

The COVID-19 pandemic, driven by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has spurred an urgent need for effective therapeutic interventions. The spike glycoprotein of the SARS-CoV-2 is crucial for infiltrating host cells, rendering it a key candidate for drug development. By interacting with the human angiotensin-converting enzyme 2 (ACE2) receptor, the spike initiates the infection of SARS-CoV-2.

Exploring additives beyond phthalates: Release from plastic mulching films, biodegradation and occurrence in agricultural soils.

It is widely recognized that applications of plastic films result in plastic pollution in agroecosystems. However, there is limited knowledge on the release and occurrence of additives beyond phthalates in agricultural soil. In this study, the rates of release and biodegradation of various additives, including phthalates, bisphenols, organophosphate esters, phenolic antioxidants, and ultraviolet absorbents from mulching films in soil were quantified by laboratory incubation.

Predictors of Academic and Fieldwork Performance in Occupational Therapy Students: A Systematic Review.

Introduction: Occupational therapy (OT) educational programs are aimed at enrolling a diverse student population that is likely to succeed in the academic and fieldwork components of the program. Comprehending the array of factors that influence students' learning and academic and fieldwork success is important for university educators. This study investigated the existing literature on predictors of academic and fieldwork performance in OT students.

Development and validation of a simple model to predict functionally significant coronary artery disease in Chinese populations: A two-center retrospective study.

Objectives: This study sought to derive and validate a simple model combining traditional clinical risk factors with biomarkers and imaging indicators easily obtained from routine preoperative examinations to predict functionally significant coronary artery disease (CAD) in Chinese populations.

Methods: We developed five models from a derivation cohort of 320 patients retrospective collected. In the derivation cohort, we assessed each model discrimination using the area under the receiver operating characteristic curve (AUC), reclassification using the integrated discrimination improvement (IDI) and net reclassification improvement (NRI), calibration using the Hosmer-Lemeshow test, and clinical benefit using decision curve analysis (DCA) to derive the optimal model.

Assessing the prognostic value of respiratory oscillometry in patients with difficult-to-treat asthma.

Respiratory oscillometry is widely explored in asthma management; however, there is currently no consensus on its routine work-up in patients with difficult-to-treat asthma. We conducted a retrospective, cross-sectional study involving patients with difficult-to-treat asthma at Asia University Hospital between January 2017 and October 2020. We aimed to correlate clinical significance of respiratory oscillometry and asthma treatment outcomes including symptoms control and exacerbation in patients with difficult-to-treat asthma.

Treatment Resulting Changes in Volumes of High-F-FDG-Uptake Adipose Tissues over Orbit and Epicardium Correlate with Treatment Response for Non-Hodgkin's Lymphoma.

Background: A regimen of rituximab, cyclophosphamide, doxorubicin, vincristine, and prednisone (R-CHOP) is the standard treatment for non-Hodgkin's lymphoma. Brown adipose tissue possesses anti-cancer potential. This study aimed to explore practical biomarkers for non-Hodgkin's lymphoma by analyzing the metabolic activity of adipose tissue.

Hepatic SEL1L-HRD1 ER-associated degradation regulates systemic iron homeostasis via ceruloplasmin.

Iron homeostasis is critical for cellular and organismal function and is tightly regulated to prevent toxicity or anemia due to iron excess or deficiency, respectively. However, subcellular regulatory mechanisms of iron remain largely unexplored. Here, we report that SEL1L-HRD1 protein complex of endoplasmic reticulum (ER)-associated degradation (ERAD) in hepatocytes controls systemic iron homeostasis in a ceruloplasmin (CP)-dependent, and ER stress-independent, manner.

Neuropsychological Features in Patients with General Paresis of the Insane at an Early Stage.

BACKGROUND This study aimed to explore the features of cognitive impairment in patients with neurosyphilis at the early stage of mild cognitive impairment (MCI). MATERIAL AND METHODS A total of 18 patients with asymptomatic neurosyphilis (ANS), 19 patients with neurosyphilis at the MCI stage (neurosyphilis-MCI), and 15 patients with neurosyphilis at the dementia stage (neurosyphilis-dementia) were enrolled. Cognitive function was evaluated using comprehensive rating scales.

Molecular dynamics study reveals key disruptors of MEIG1-PACRG interaction.

Interactions between the meiosis-expressed gene 1 (MEIG1) and Parkin co-regulated gene (PACRG) protein are critical in the formation of mature sperm cells. Targeting either MEIG1 or PACRG protein could be a contraceptive strategy. The W50A and Y68A mutations on MEIG1 are known to interrupt the MEIG1-PACRG interactions resulting in defective sperm cells.

Increase in the efficiency of III-nitride micro LEDs by atomic layer deposition.

The effect of atomic-layer deposition (ALD) sidewall passivation on the enhancement of the electrical and optical efficiency of micro-light-emitting diode (µ-LED) is investigated. Various blue light µ-LED devices (from 5 × 5 µm to 100 × 100 µm) with ALD-AlO sidewall passivation were fabricated and exhibited lower leakage and better external quantum efficiency (EQE) comparing to samples without ALD-AlO sidewall treatment. Furthermore, the EQE values of 5 × 5 and 10 × 10 µm devices yielded an enhancement of 73.

2.805 Gbit/s high-bandwidth phosphor white light visible light communication utilizing an InGaN/GaN semipolar blue micro-LED.

We propose and implement a high-bandwidth white-light visible light communication (VLC) system accomplishing data rate of 2.805 Gbit/s utilizing a semipolar blue micro-LED. The system uses an InGaN/GaN semipolar (20-21) blue micro-LED to excite yellow phosphor film for high-speed VLC.

Radiomics-based nomogram as predictive model for prognosis of hepatocellular carcinoma with portal vein tumor thrombosis receiving radiotherapy.

Background: This study aims to establish and validate a predictive model based on radiomics features, clinical features, and radiation therapy (RT) dosimetric parameters for overall survival (OS) in hepatocellular carcinoma (HCC) patients treated with RT for portal vein tumor thrombosis (PVTT).

Methods: We retrospectively reviewed 131 patients. Patients were randomly divided into the training ( = 105) and validation ( = 26) cohorts.

Histopathological and Haemogram Features Correlate with Prognosis in Rectal Cancer Patients Receiving Neoadjuvant Chemoradiation without Pathological Complete Response.

Background: Neoadjuvant chemoradiation therapy (NCRT) followed by surgery is the standard treatment for locally advanced rectal cancer (LARC); approximately 80% of patients do not achieve complete response. Identifying prognostic factors predictive of survival in these patients to guide further management is needed. The intratumoural lymphocytic response (ILR), peritumoural lymphocytic reaction (PLR), neutrophil-to-lymphocyte ratio (NLR), and platelet-to-lymphocyte ratio (PtLR) are correlated with the tumour microenvironment and cancer-related systemic inflammation.

Sex-related differences in safety profiles, pharmacokinetics and tissue distribution of sinomenine hydrochloride in rats.

Sinomenine is a bioactive alkaloid isolated from the Chinese medicinal plant Sinomenium acutum (Thunb.) Rehd. et Wils which exhibits significant analgesic, anti-inflammatory, and immunosuppressive effects.

Molecular Modeling of ABHD5 Structure and Ligand Recognition.

Alpha/beta hydrolase domain-containing 5 (ABHD5), also termed CGI-58, is the key upstream activator of adipose triglyceride lipase (ATGL), which plays an essential role in lipid metabolism and energy storage. Mutations in ABHD5 disrupt lipolysis and are known to cause the Chanarin-Dorfman syndrome. Despite its importance, the structure of ABHD5 remains unknown.

Recent Advances in Colloidal Quantum Dots or Perovskite Quantum Dots as a Luminescent Downshifting Layer Embedded on Solar Cells.

The solar cell has a poor spectral response in the UV region, which affects its power conversion efficiency (PCE). The utilization of a luminescent downshifting (LDS) layer has been suggested to improve the spectral response of the photovoltaics in the short wavelength region through photoluminescence (PL) conversion and antireflection effects, which then enhance the PCE of the solar cell. Recently, colloidal quantum dots (CQDs) or perovskite quantum dots (PQDs) have been gaining prime importance as an LDS material due to their eminent optical characteristics, such as their wide absorption band, adjustable visible emission, short PL lifetime, and near-unity quantum yields.

An Integrated Pharmacological, Structural, and Genetic Analysis of Extracellular Versus Intracellular ROS Production in Neutrophils.

The neutrophil NADPH oxidase produces both intracellular and extracellular reactive oxygen species (ROS). Although oxidase activity is essential for microbial killing, and ROS can act as signaling molecules in the inflammatory process, excessive extracellular ROS directly contributes to inflammatory tissue damage, as well as to cancer progression and immune dysregulation in the tumor microenvironment. How specific signaling pathways contribute to ROS localization is unclear.

'Candidatus ferrigenium straubiae' sp. nov., 'Candidatus ferrigenium bremense' sp. nov., 'Candidatus ferrigenium altingense' sp. nov., are autotrophic Fe(II)-oxidizing bacteria of the family Gallionellaceae.

Iron(II) [Fe(II)] oxidation coupled to denitrification is recognized as an environmentally important process in many ecosystems. However, the Fe(II)-oxidizing bacteria (FeOB) dominating autotrophic nitrate-reducing Fe(II)-oxidizing enrichment cultures, affiliated with the family Gallionellaceae, remain poorly taxonomically defined due to lack of representative isolates. We describe the taxonomic classification of three novel FeOB based on metagenome-assembled genomes (MAGs) acquired from the autotrophic nitrate-reducing enrichment cultures KS, BP and AG.

Adrenal Gland Irradiation Causes Fatigue Accompanied by Reactive Changes in Cortisol Levels.

Background: Incidental radiotherapy (RT) to the adrenal gland may have systemic effects. This study aimed to investigate the effects of adrenal RT on fatigue.

Methods: BALB/c mice were surgically explored to identify the left adrenal gland and delivered intra-operative RT.

Gateway towards recent developments in quantum dot-based light-emitting diodes.

Quantum dots (QDs), with their excellent photoluminescence, narrow emission linewidth, and wide color coverage, provide unrivaled advantages for advanced display technologies, enabling full-color micro-LED displays. It is indeed critical to have a fundamental understanding of how QD properties affect micro-LED display performance in order to develop the most energy-efficient display device in the near future. However, to take a more detailed look at the stability issues and passivation ways of QDs is essential for accelerating the commercialization of QD-based LED technologies.

Correction: Huang et al. High-Uniform and High-Efficient Color Conversion Nanoporous GaN-Based Micro-LED Display with Embedded Quantum Dots. 2021, , 2696.

The authors wish to make following corrections in this paper [...

Gaussian accelerated molecular dynamics (GaMD): principles and applications.

Gaussian accelerated molecular dynamics (GaMD) is a robust computational method for simultaneous unconstrained enhanced sampling and free energy calculations of biomolecules. It works by adding a harmonic boost potential to smooth biomolecular potential energy surface and reduce energy barriers. GaMD greatly accelerates biomolecular simulations by orders of magnitude.