Drude2019IDPC polarizable force field reveals structure-function relationship of insulin.

Intrinsically disordered proteins (IDPs) lack stable tertiary structures under physiological conditions, yet play key roles in biological processes and associated with human complex diseases. Their conformational characteristics and high content of charged residues make the use of polarizable force fields an advantageous for simulating IDPs. The Drude2019IDP polarizable force field, previously introduced, has demonstrated comprehensive enhancements and improvements in dipeptides, short peptides, and IDPs, achieving a balanced sampling between IDPs and structured proteins.

First report of leaf spot on caused by in China.

Daphniphyllum macropodum Miq., an evergreen arbor, is widely cultivated in southern China for its ornamental and medicinal value (Su et al. 2013).

Unveiling the Nature of Superior Sodium Storage in the CoSe/rGO Nanocomposite.

Sodium-ion batteries (SIBs) are considered the most promising alternatives to lithium-ion batteries (LIBs) due to the abundant availability of sodium and their cost-effectiveness. Transition metal selenides (TMSes) are considered promising anodes for SIBs due to their economic efficiency and high theoretical capacity. Nevertheless, overcoming the challenges of sluggish reaction kinetics and severe structural damage is crucial to improving cycle life and rate capability.

Dielectric Barrier Discharge Plasma Coupled with Cobalt Oxyhydroxide for Methylene Blue Degradation.

In this study, the coupled use of a double dielectric barrier discharge (DDBD) and CoOOH catalyst was investigated for the degradation of methylene blue (MB). The results indicated that the addition of CoOOH significantly promoted MB degradation performance compared to the DDBD system alone. In addition, both the removal rate and energy efficiency increased with an increase in CoOOH dosage and discharge voltage.

First report of causing leaf spot on in China.

Photinia bodinieri Lévl. is an evergreen broadleaf species widely cultivated in subtropical China as an ornamental value (Zhang et al. 2018).

[The role of mother-child relationship in the association between maternal parenting stress and emotional and behavioral problems in preschool children].

Objectives: To study the moderating effect of mother-child relationship in the association between maternal parenting stress and emotional and behavioral problems in preschool children, and to provide reference for the prevention and control of emotional and behavioral problems in preschool children.

Methods: Using a stratified cluster sampling method, 2 049 preschool children were surveyed from November to December 2021, who sampled from 12 kindergartens in Wuhu City, Anhui Province. The emotional and behavioral problems of preschool children were assessed with the Strength and Difficulties Questionnaire.

Research and Evaluation of the Allosteric Protein-Specific Force Field Based on a Pre-Training Deep Learning Model.

Allosteric modulators are important regulation elements that bind the allosteric site beyond the active site, leading to the changes in dynamic and/or thermodynamic properties of the protein. Allosteric modulators have been a considerable interest as potential drugs with high selectivity and safety. However, current experimental methods have limitations to identify allosteric sites.

A Facile Microwave Hydrothermal Synthesis of ZnFeO/rGO Nanocomposites for Supercapacitor Electrodes.

As a typical binary transition metal oxide, ZnFeO has attracted considerable attention for supercapacitor electrodes due to its high theoretical specific capacitance. However, the reported synthesis processes of ZnFeO are complicated and ZnFeO nanoparticles are easily agglomerated, leading to poor cycle life and unfavorable capacity. Herein, a facile microwave hydrothermal process was used to prepare ZnFeO/reduced graphene oxide (rGO) nanocomposites in this work.

Nail changes in pemphigus and bullous pemphigoid: A single-center study in China.

Common autoimmune bullous diseases (AIBDs) include pemphigus and bullous pemphigoid (BP), which are primarily caused by IgG autoantibodies against the structural proteins of desmosomes at the cell-cell junction and hemidesmosomes at the epidermal-dermal junction. Few studies have assessed nail changes in patients with pemphigus or BP. In the present study, we collected the clinical data of 191 patients with AIBDs (108 patients with pemphigus and 83 patients with BP) and 200 control subjects.

Polarizable Force Field of Intrinsically Disordered Proteins with CMAP and Reweighting Optimization.

Intrinsically disordered proteins (IDPs) are highly structurally heterogeneous without a specific tertiary structure under physiology conditions and play key roles in the development of human diseases. Due to the characteristics of diverse conformations, as one of the important methods, molecular dynamics simulation can complement information for experimental methods. Because of the enrichment for charged amino acids for IDPs, polarizable force fields should be a good choice for the simulation of IDPs.

Demonstration of a new entity of non-perforated appendicitis through studying cluster of appendicitis.

Differential diagnosis and management for perforated appendicitis and non-perforated appendicitis are current hot topics. The aim of this study is to demonstrate a new entity of non-perforated appendicitis, "acute hemorrhagic appendicitis" through studying cluster of acute appendicitis among Tibetan students at a high school in central China. Over the 11-year period, there were 120 patients with more female patients (102 of 499, 20.

Cluster of Acute Appendicitis Among High School Tibetan Students in Nanchang, China: Investigation, Control, and Prevention.

Objective: Infectious etiology of acute appendicitis is a current hot topic. The most of study on appendicitis came from sporadic patients and focused on clinical treatment rather than control and prevention of appendicitis in the population. The present study aims to investigate the epidemiological features of cluster of acute appendicitis, risk factors, and evaluate effectiveness of control and prevention in population.

RNA-Specific Force Field Optimization with CMAP and Reweighting.

RNA plays a key role in a variety of cell activities. However, it is difficult to capture its structure dynamics by the traditional experimental methods because of the inherent limitations. Molecular dynamics simulation has become a valuable complement to the experimental methods.

Functional Parameters of Prestin Are Not Correlated With the Best Hearing Frequency.

Among the vertebrate lineages with different hearing frequency ranges, humans lie between the low-frequency hearing (1 kHz) of fish and amphibians and the high-frequency hearing (100 kHz) of bats and dolphins. Little is known about the mechanism underlying such a striking difference in the limits of hearing frequency. Prestin, responsible for cochlear amplification and frequency selectivity in mammals, seems to be the only candidate to date.

Extensive evaluation of environment-specific force field for ordered and disordered proteins.

Intrinsically disordered proteins (IDPs) have no fixed tertiary structure under physiological conditions and are associated with many human diseases. Because IDPs have the characteristic of possessing diverse conformations, current experimental methods cannot capture all the conformations of IDPs. However, molecular dynamics simulation can sample these atomistically diverse conformations as a valuable complement to experimental data.

Analysis on the risk factors of medication-overuse headache in Chinese patients.

Objective: The purpose of this study was to analyze the risk factors of medication-overuse headache in patients with chronic migraine in China.

Materials And Methods: 157 patients who were diagnosed as chronic migraine were chosen from headache outpatients of Shandong Provincial Hospital affiliated to Shandong University. Based on a standardized questionnaire, a database was developed and analyzed with 45 indexes.

Identification of two novel B cell epitopes on porcine epidemic diarrhea virus spike protein.

S1D (residues 636-789) is a neutralizing epitope region on the spike protein (S) of porcine epidemic diarrhea virus (PEDV). To accurately identify epitopes on S1D, the S1-phage library containing the gene encoding the S1D region of PEDV S protein was micropanned by six specific monoclonal antibodies (McAbs) against the S1D region. These micropanned epitope regions (MER) were focused on 696-779 amino acids of the S protein.

Molecular characterization and phylogenetic analysis of membrane protein genes of porcine epidemic diarrhea virus isolates in China.

Six porcine epidemic diarrhea viruses (PEDVs) were isolated from the fecal samples of piglets infected with PEDV in 2006 in China. The membrane (M) protein genes of six PEDV isolates were amplified by reverse transcriptase-polymerase chain reaction (RT-PCR), then cloned, sequenced, and compared with each other as well as those ten PEDV reference strains. The M protein genes of six Chinese PEDV isolates consisted of 692 nucleotides containing a single open reading frame (ORF) of 681 nucleotides, which encoded a 226aa-long peptide.