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Knee replacement surgery confronts challenges including patient dissatisfaction and the necessity for secondary procedures. A key requirement lies in dual-modal measurement of force and temperature of artificial joints during postoperative monitoring. Here, a novel non-toxic near-infrared (NIR) phosphor Sr 3 Sn 2 O 7 :Nd, Yb, is designed to realize the dual-modal measurement. The strategy is to entail phonon-assisted upconversion luminescence (UCL) and trap-controlled mechanoluminescence (ML) in a single phosphor well within the NIR biological transmission window. The phosphor is embedded in medical bone cement forming a smart joint in total knee replacements illustrated as a proof-of-concept. The sensing device can be charged in vitro by a commercial X-ray source with a safe dose rate for ML, and excited by a low power 980 nm laser for UCL. It attains impressive force and temperature sensing capabilities, exhibiting a force resolution of 0.5% per 10 N, force detection threshold of 15 N, and a relative temperature sensitive of up to 1.3% K -1 at 309 K. The stability against humidity and thermal shock together with the robustness of the device are attested. This work introduces a novel methodological paradigm, paving the way for innovative research to enhance the functionality of artificial tissues and joints in living organisms., (© 2024 Wiley‐VCH GmbH.)

Angelica dahurica is a kind of Chinese traditional herbs with economic and ornament value, widely distributed in China. Despite its significance, there have been limited comprehensive investigations on the genome of A. dahurica , particularly regarding mitochondrial genomes. To investigate the conversion between mitochondrial genome and chloroplast genome, a complete and circular mitochondrial genome was assembled using Oxford Nanopore Technologies (ONT) long reads. The mitochondrial genome of A. dahurica had a length of 228,315 base pairs (bp) with 45.06% GC content. The mitochondrial genome encodes 56 genes, including 34 protein-coding genes, 19 tRNA genes and 3 rRNA genes. Moreover, we discovered that 9 homologous large fragments between chloroplast genome and mitochondrial genome based on sequence similarity. This is the first report for A. dahurica mitochondrial genome, which could provide an insight for communication between plastid genome, and also give a reference genome for medicinal plants within the Angelica family., Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest., (Copyright © 2024 Li, Liu, Zeng, Wu, Li, Guo and Hao.)

Introduction: To compare the effect of bowel resection vs stripping on the clinical outcomes of patients with FIGO II-IV ovarian cancer., Methods: We retrospectively analyzed patients with FIGO II-IV ovarian cancer who suffered from bowel involvement and underwent cytoreductive surgery between January 2014 and March 2022. Patients' survival was compared by Kaplan-Meier survival analysis and Cox proportional hazards models., Results: Four hundred and twelve patients were included. 48 patients underwent bowel resection (BR), and 364 patients underwent bowel tumor stripping (BTS). The BR group had longer operative duration, hospital stay, time to post-operative chemotherapy, and more intraoperative bleeding. The median PFS was 37 months (95% CI 12-62) in BTS compared to 25 months (95% CI 10-40) in BR among patients who achieved R0 resection (p = 0.590). Among those with R1 resection, the median PFS in BST was 23 months (95% CI 16-30) and that in BR was 15 months (95% CI 12-18, p = 0.136); moreover, a favorable median PFS was observed in BTS with residual bowel lesions (23 months, 95% CI 14-32), compared to BR (15 months, 95% CI 12-18, p = 0.144). Multivariate analysis indicated that FIGO stage, PCI, cytoreduction time and residual lesions were independent prognostic factors of PFS., Conclusion: For patients with FIGO stage II-IV ovarian cancer with bowel implicated, bowel resection is necessary to achieve complete removal to improve the survival. If complete resection was judged unfeasible, cautious decision of bowel resection is required. Neoadjuvant chemotherapy might reduce the ratio of bowel resection for some with mesenteric involvement., (© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

Mechanoluminescence (ML) phosphors have made significant progress in various fields, such as artificial intelligence, the Internet of Things, and biotechnology. However, enhancing their weak ML intensity still remains a challenge. Here, we report a new series of Na 1 -x Mg x NbO 3 :Pr 3+ ( x = 0.00, 0.10, 0.20, 0.40, 0.60, 0.80, and 1.00 mol %) heterojunction systems, which exhibit significant ML enhancement as compared with either the Pr 3+ -doped NaNbO 3 or MgNbO 3 , and the physical mechanisms behind the ML enhancement have been explored comprehensively from both the experiment and theory points of view. Experimental tests, including thermoluminescence and positron annihilation lifetime measurements, combined with first-principles calculations, consistently indicate that the ML enhancement observed in these newly reported systems is due to the formation of heterojunctions, which plays a crucial role in modulating the defect configuration of the phosphors and facilitating efficient charge transfer. By controlling the Na/Mg ratio in conjunction with Pr 3+ doping, continuous changes in the band offset and the concentrations of certain types of traps in the forbidden gap are achieved, leading to the optimum conditions in the 8/2 ratio samples. These findings demonstrate a novel type of ML phosphor and provide a theoretical basis for the design of high-performance ML phosphor.

The immune memory of over 400 million COVID-19 convalescents is not completely understood. In this integrated study, we recorded the post-acute sequelae symptoms and tested the immune memories, including circulating antibodies, memory B cell, and memory CD4 or CD8 T cell responses of a cohort of 65 COVID-19 patients over 1-year after infection. Our data show that 48% of them still have one or more sequelae symptoms and all of them maintain at least one of the immune components. The chances of having sequelae symptoms or having better immune memory are associated with peak disease severity. We did four-time points sampling per subject to precisely understand the kinetics of durability of SARS-CoV-2 circulating antibodies. We found that the RBD IgG levels likely reach a stable plateau at around 6 months, albeit it is waning at the first 6 months after infection. At 1-year after infection, more than 90% of the convalescents generated memory CD4 or CD8 T memory responses, preferably against the SARS-CoV-2 M peptide pool. The convalescents also have polyfunctional and central memory T cells that could provide rapid and efficient response to SARS-CoV-2 re-infection. Based on this information, we assessed the immune protection against the Omicron variant and concluded that convalescents should still induce effective T cell immunity against the Omicron. By studying the circulating antibodies and memory B or T cell responses to SARS-CoV-2 in an integrated manner, our study provides insight into the understanding of protective immunity against diseases caused by secondary SARS-CoV-2 infection.

Machine learning narrows down the enormous search space for functional materials.

Myosin VI dimer walks toward the minus end of the actin filament with a large and variable step size of 25-36 nm. Two competing models have been put forward to explain this large step size. The Spudich model assumes that the myosin VI dimer associates at a distal tail near the cargo-binding domain, which makes two full-length single α-helix (SAH) domains serve as long legs. In contrast, the Houdusse-Sweeney model assumes that the association occurs in the middle (between residues 913 and 940) of the SAH domain and that the three-helix bundles unfold to ensure the large step size. Their consistency with the observation of stepping motion with a large and variable step size has not been examined in detail. To compare the two proposed models of myosin VI, we computationally characterized the free energy landscape experienced by the leading head during the stepping movement along the actin filament using the elastic network model of two heads and an implicit model of the SAH domains. Our results showed that the Spudich model is more consistent with the 25-36 nm step size than the Houdusse-Sweeney model. The unfolding of the three-helix bundles gives rise to the free energy bias toward a shorter distance between two heads. Besides, the stiffness of the SAH domain is a key factor for giving strong energetic bias toward the longer distance of stepping. Free energy analysis of the stepping motion complements the visual inspection of static structures and enables a deeper understanding of underlying mechanisms of molecular motors.

Background and Purpose: abdominal tuberculosis (TB) is a common form of extrapulmonary TB but it is still a diagnostic dilemma in clinical practice. This study aimed to highlight the clinical features and diagnostic approaches for abdominal TB., Methods: seventy cases of diagnosed abdominal TB were retrospectively collected between August 1st, 2015 and June 30th, 2020. They were classified as peritoneal TB, lymph node TB, gastrointestinal TB, visceral TB or mixed TB., Results: eighteen patients were diagnosed with peritoneal TB, nine with lymph node TB, five with gastrointestinal TB, two with visceral TB and 36 with mixed TB. More than 65 % of the patients had tuberculosis of other sites except the abdomen. The median diagnosis time was 60 days. Ascites (58.6 %), abdominal distension (48.6 %), weight loss (44.3 %) and fever (42.9 %) were the most common symptoms. The overall microbiological and histological detection rates were 70.0 % and 38.6 %, respectively. The non-ascite samples yielded a higher microbiological confirmation rate (63.6 %) than the total samples (40.8 %). Diagnosis was confirmed histologically in 18 patients (69.2 %). Forty-five cases (64.3 %) were clinically diagnosed. Invasive procedures such as surgery (6/7), percutaneous biopsy (7/7) and endoscopy in lymph node TB (4/5) had high confirmation rates., Conclusions: the diagnosis of abdominal TB should be reached by a combination of clinical, laboratory, radiological, microbiological and pathological findings.

Background and Objectives: Primary fallopian tube cancer (PFTC) shares the same diagnostic and management guidelines with epithelial ovarian cancer (EOC). The LION trail raised concerns regarding the role of systematic pelvic and para-aortic lymphadenectomy during debulking surgery. We aimed to evaluate the significance of lymphadenectomy in PFTC survival., Methods: This retrospective study analyzed the clinical features and survival of patients with PFTC who underwent primary surgery in our center between January 2013 and October 2020., Results: Sixty-one patients diagnosed with PFTC were included in the study. Twenty-five (41.0%, 25/61) were diagnosed with FIGO (International Federation of Gynecology and Obstetrics) stages I/II and 36 (59.0%, 36/61) were diagnosed with stage III/IV. Twenty-nine (47.5%, 29/61) underwent pelvic lymphadenectomy with or without para-aortic lymphadenectomy, among which 12 (41.4%, 12/29) had lymph node metastasis confirmed by postoperative pathology. The mean progression-free survival was 60.4 months in the lymphadenectomy group and 37.8 months in the no-lymphadenectomy group ( p  = 0.042, HR 0.374, 95% CI 0.145-0.966)., Conclusions: PFTC is often diagnosed earlier and has a better prognosis than EOC. Most patients with PFTC would benefit from lymphadenectomy. However, the extent to which this association translates to a more diverse population needs to be further identified.

Migratory divides are contact zones between breeding populations with divergent migratory strategies during the nonbreeding season. These locations provide an opportunity to evaluate the role of seasonal migration in the maintenance of reproductive isolation, particularly the relationship between population structure and features associated with distinct migratory strategies. We combine light-level geolocators, genomic sequencing, and stable isotopes to investigate the timing of migration and migratory routes of individuals breeding on either side of a migratory divide coinciding with genomic differentiation across a hybrid zone between barn swallow (Hirundo rustica) subspecies in China. Individuals west of the hybrid zone, with H. r. rustica ancestry, had comparatively enriched stable-carbon and hydrogen isotope values and overwintered in eastern Africa, whereas birds east of the hybrid zone, with H. r. gutturalis ancestry, had depleted isotope values and migrated to southern India. The two subspecies took divergent migratory routes around the high-altitude Karakoram Range and arrived on the breeding grounds over 3 weeks apart. These results indicate that assortative mating by timing of arrival and/or selection against hybrids with intermediate migratory traits may maintain reproductive isolation between the subspecies, and that inhospitable geographic features may have contributed to the diversification of Asian avifauna by influencing migratory patterns., (© 2022 The Authors. Evolution © 2022 The Society for the Study of Evolution.)

The volatile oil of Chuanxiong Rhizoma(CX) is known as an effective fraction. In order to seek a suitable method for processing CX and its decoction pieces, this study selected 16 volatile components as indices to investigate how different processing methods such as washing/without washing, sun-drying, baking, oven-drying and far-infrared drying at different temperatures affected the quality of CX and its decoction pieces(fresh CX was partially dried, cut into pieces, and then dried) by headspace gas chromatography-mass spectrometry(GC-MS), cluster analysis, principal component analysis and comprehensive weighted scoring. The results showed that the rapid washing before processing did not deteriorate the volatile components of CX. Considering the practical condition of production area, oven-drying was believed to be more suitable than sun-drying, baking, and far-infrared drying. The CX decoction pieces with a thickness of 0.3-0.4 cm were recommended to be oven-dried at 50 ℃. The integrated processing(partial drying, cutting into pieces, and drying) did not cause a significant loss of volatile components. For the fresh CX, the oven-drying at 60 ℃ is preferred. The temperature should not exceed 60 ℃, and drying below 60 ℃ will prolong the processing time, which will produce an unfavorable effect on volatile components. This study has provided the scientific evidence for field processing of CX, which is conducive to realizing the normalization and standardization of CX processing in the production area and stabilizing the quality of CX and its decoction pieces.

The Y-family DNA polymerases specialize in translesion DNA synthesis, which is essential for replicating damaged DNA. The Y-family polymerases, which are made up of four stable domains, exhibit extensive distributions of charged residues, and are responsible for the tight formation of the protein-DNA complex. However, it is still unclear how the electrostatic interactions influence the conformational dynamics of the polymerases. Here, we focus on the case of a prototype Y-family DNA polymerase, Dpo4. Using coarse-grained models including a salt-dependent electrostatic potential, we investigate the effects of the electrostatic interactions on the folding process of Dpo4. Our simulations show that strong electrostatic interactions result in a three-state folding of Dpo4, consistent with the experimental observations. This folding process exhibits low cooperativity led by low salt concentration, where the individual domains fold one by one through one single pathway. Since the refined folding order of domains in multidomain proteins can shrink the configurational space, we suggest that the electrostatic interactions facilitate the Dpo4 folding. In addition, we study the local conformational dynamics of Dpo4 in terms of fluctuation and frustration analyses. We show that the electrostatic interactions can exaggerate the local conformational properties, which are in favor of the large-scale conformational transition of Dpo4 during the functional DNA binding. Our results underline the importance of electrostatic interactions in the conformational dynamics of Dpo4 at both the global and local scale, providing useful guidance in protein engineering at the multidomain level.

Background: At present, microorganism has been considered as important factors that threaten to buried pipelines with disbonded coatings. Aiming at the problem of unknown corrosion mechanism of sulfate-reducing bacteria (SRB), a series of studies have been carried out in this paper. Spectrophotometer and fluorescent labeling technology are used to study the growth and attachment of SRB in the simulated soil solution. The corrosion behavior of X80 pipeline steel with or without SRB was researched by electrochemical methods such as open circuit potential, dynamic potential polarization curve, and electrochemical impedance spectroscopy. The microscopic morphology of the corrosion products on the surface was observed with a scanning electron microscope (SEM), and the element content of the corrosion products on the surface of the sample after corrosion was observed using X-ray energy spectrum (EDS) analysis., Results: The results showed that the growth and reproduction of SRB caused the pH of the soil simulated solution to increase, which may promote the corrosion of X80 steel. In addition, the cathode reaction of X80 steel in a sterile environment is the reduction of H + , and the main corrosion product is iron oxide. When the soil simulation solution contains SRB, the cathodic reaction is controlled by both H + reduction and sulfide depolarization reactions, and FeS appears in the corrosion products., Conclusion: Although the life cycle of SRB is only about 14 days, the corrosion of X80 steel is greatly promoted by SRB, and even causes corrosion perforation, which will bring huge economic losses and serious safety hazards.

To systematically review the efficacy and safety of Buzhong Yiqi Decoction in the treatment of stable chronic obstructive pulmonary disease(COPD) at the stable stage. Three English databases and four Chinese databases were systematically searched from the database establishment to August 1, 2020. Randomized controlled trials(RCTs) were screened according to the pre-determined inclusion and exclusion criteria, and then the data were extracted. Methodological quality of the included studies was assessed based on Cochrane bias risk tool, and RevMan 5.3 was used for data analysis. A total of 389 articles were retrieved and finally 18 RCTs were included in this study, involving 1 566 patients, and the overall quality of the included studies was not high. Meta-analysis showed that, in terms of improving 6-minute walk distance(6 MWD), and delaying the decline of forced expiratory volume in one second(FEV_1) or its % in the expected value as well as the decline in ratio of FEV_1 to forced vital capacity(FVC), Buzhong Yiqi Decoction alone or in combination with conventional Western medicine was superior to conventional therapy Western medicine alone. Subgroup analysis showed that, in terms of reducing traditional Chinese medicine symptom scores, Buzhong Yiqi Decoction combined with conventional treatment was superior to conventional treatment. In terms of reducing the grade of modified medical research council(mMRC), Buzhong Yiqi Decoction combined with conventional treatment was superior to conventional treatment. In terms of improving 6 MWD, Buzhong Yiqi Decoction combined with conventional treatment or Tiotropium Bromide Powder for Inhalation was superior to conventional treatment alone or Tiotropium Bromide Powder for Inhalation alone. In terms of delaying the decline of FEV_1 or its % in the expected value, Buzhong Yiqi Decoction combined with conventional treatment or Salmeterol Xinafoate and Fluticasone Propionate Powder for Inhalation or Tiotropium Bromide Powder for Inhalation was superior to conventional treatment or Salmeterol Xinafoate and Fluticasone Propionate Powder for Inhalation or Tiotropium Bromide Powder for Inhalation alone, and Buzhong Yiqi Decoction alone was superior to Theophylline alone. In terms of delaying the decline in FEV_1/FVC, Buzhong Yiqi Decoction combined with conventional treatment was superior to conventional treatment, and Buzhong Yiqi Decoction alone was superior to Theophylline alone. Meta-analysis of other outcome measures was not available and no conclusion can be drawn due to the inclusion of only one study. As some studies did not mention the adverse reactions, no safety comments can be made for Buzhong Yiqi Decoction alone or combined with conventional Western medicine. Due to the limitations of the quality and quantity of included studies, the conclusions of this research should be treated with caution. The efficacy of Buzhong Yiqi Decoction for stable COPD still needs more high-quality studies for confirmation, and its safety needs to be further verified.

As an important auxiliary document in the process of guideline development, the editorial explanation is the extension and complement to the content of the guideline, a basis for fully understanding the technical content of the guideline, an indispensable document for the guideline's traceability. The project team of this guideline, while formulating the Clinical practice guideline for stable chronic obstructive pulmonary disease with traditional Chinese medicine(draft version for comments), also has written the corresponding editorial explanation. In order to enable the relevant medical workers to more accurately understand and apply the guideline, but also to provide readers with a more in-depth understanding of the reasons and processes for the development of the guideline, the paper will give a detailed introduction to the compilation process about the guideline, includes: work overview(project background, task source, drafting and collaboration unit, project team members and their division of labor), main technical content(the basis and principles of guideline development, technical route), main compilation process(the establishment of project team, the formulation of the guideline plan, the project approval and the registration of research programme, the construction of clinical issues and the selection of outcome indicators, evidence search screening and synthesis, evidence evaluation and grading, the formation of recommendations, the writing of exposure draft, external review and self-assessment, etc), expert consensus implementation requirements and measure suggestions(promotion and implementation measures, and post-effect evaluation), other issues need to be explained and so on.

This article analyze acupoint selection and characteristics of plaster therapy for stable chronic obstructive pulmonary di-sease(COPD) by data mining. The CNKI, VIP, CBM, WanFang, PubMed, EMbase, Cochrane Library were retrieved for collecting clinical studies of plaster therapy for stable COPD. After literature screening, a total of 46 systematic reviews were included. Frequency statistics, cluster analysis, and Apriori correlation analysis were used to analyze the pattern and characteristics of plaster therapy for stable COPD. The result showed that the main acupoints for stable COPD were BL13, Dingchuan, CV22, BL23 and BL20. The acupoints used are mainly concentrated on the chest and back. The most frequently used meridian is the bladder meridian. Analysis of the acupoints yielded 27 correlation rules. And cluster analysis grouped the high frequency acupoints into 5 categories. The results of the study showed that the current choice of acupoints is rather concentrated. "Local acupuncture points" and "matching points with front and back" were the main acupoint selection rules. The choice of acupuncture points reflected the traditional Chinese medicine treatment principle of strengthening healthy Qi to eliminate pathogenic factor, treating both manifestation and root cause of disease, and preventing measure taken after the occurrence of disease.

To systematically review the efficacy and safety of Liujunzi Decoction combined with Western medicine in the treatment of stable chronic obstructive pulmonary disease(COPD). Three English databases and four Chinese databases were systematically searched from the database establishment to April 1, 2020. We screened randomized controlled trial(RCT) according to the pre-determined inclusion and exclusion criteria, then extracted data. Methodological quality of included studies was assessed with Cochrane bias risk evaluation tool. Data were analyzed by using RevMan 5.3. A total of 401 articles were retrieved and finally 17 RCTs were included in this study, involving 1 447 patients, and the overall quality of the included studies was not high. Meta-analysis showed that, in reducing traditional Chinese medicine symptom score, Liujunzi Decoction combined with conventional Western medicine or Salmeterol Xinafoate and Fluticasone Propionate Powder for Inhalation was superior to conventional Western medicine or Salmeterol Xinafoate and Fluticasone Propionate Powder for Inhalation alone. In reducing the grade of modified medical research council(mMRC), Liujunzi Decoction combined with Salmeterol Xinafoate and Fluticasone Propionate Powder for Inhalation was superior to Salmeterol Xinafoate and Fluticasone Propionate Powder for Inhalation alone. In reducing COPD assessment test(CAT) score, Liujunzi Decoction combined with conventional Western medicine was superior to conventional Western medicine alone. In delaying the decline of forced expiratory volume in one second(FEV_1) or % in the expected value, Liujunzi Decoction combined with conventional Western medicine or Salmeterol Xinafoate and Fluticasone Propionate Powder for Inhalation was superior to conventional Western medicine or Salmeterol Xinafoate and Fluticasone Propionate Powder for Inhalation alone. In delaying the decline of ratio of FEV_1 to forced vital capacity(FEV_1/FVC), Liujunzi Decoction combined with conventional Western medicine was superior to conventional Western medicine alone, but there was no statistical difference between Liujunzi Decoction combined with Salmeterol Xinafoate and Fluticasone Propionate Powder for Inhalation and Salmeterol Xinafoate and Fluticasone Propionate Powder for Inhalation alone. In reducing acute exacerbation rate, there was no statistical difference between Liujunzi Decoction combined with Salmeterol Xinafoate and Fluticasone Propionate Powder for Inhalation and Salmeterol Xinafoate and Fluticasone Propionate Powder for Inhalation alone. On the other outcome measures of Liujunzi Decoction combined with other Western medicine, Meta-analysis could not be conducted and conclusions due to the inclusion of only one study. In terms of the occurrence of adverse reactions, some studies did not mention, so the safety of Liujunzi Decoction combined with Wes-tern medicine could not be determined in this paper. Due to the limitations of the quality and quantity of inclu-ded studies, the efficacy of Liujunzi Decoction combined with Western medicine for COPD still needs more high-quality studies for confirmation, and its safety needs to be further verified.

By referring to the standards and procedures of WHQ Handbook for Guideline Development, under the guidance of relevant laws, regulations, and technical documents, in line with the principle of "evidence-based, consensus-based, experience-based", and based on the best available evidences, fully combined with expert experience and patient preferences, we summarized eight clinical questions in this paper: can traditional Chinese medicine(TCM) treatment improve the clinical symptoms and the degree of dyspnea in patients with stable chronic obstructive pulmonary disease(COPD) Can TCM treatment reduce the number of exacerbations in patients with stable COPD? Can TCM treatment improve the exercise tolerance of patients with stable COPD? Can TCM treatment improve the quality of life of patients with stable COPD? Can TCM treatment delay the decline of lung function in patients with stable COPD? Can TCM treatment improve anxiety and depression in patients with stable COPD? Does the point application therapy benefit patients with stable COPD? Can non-pharmacological treatment benefit patients with stable COPD? Based on these eight clinical problems, the cha-racteristics of TCM itself, and actual clinical situation, the recommendations of TCM to treat the stable COPD were formed in this guideline, with intention to provide advice and guidance to clinicians in the use of TCM to treat stable COPD, to relieve symptoms, improve exercise tolerance, improve health status, prevent disease progression, prevent and treat exacerbations, and improve clinical efficacy. Due to the influence of the user's region, nationality, race and other factors, the implementation of this guideline should be based on the actual situations.

These data are supplied for supporting their interpretations and discussions provided in the research article "Large influence of vacancies on the elastic constants of cubic epitaxial tantalum nitride layers grown by reactive magnetron sputtering" by Abadias et al. (2020) [doi: 10.1016/j.actamat.2019.11.041]. The datasheet describes the experimental methods used to measure the longitudinal (V L ) and transverse (V T ) sound velocities of cubic epitaxial TaN/MgO thin films, and their related cubic elastic constants (c 11 , c 12 and c 44 ), by the picosecond laser ultrasonic (PLU) and the Brillouin light scattering (BLS) techniques, respectively. First-principles numerical simulations provide additional data using specifically designed supercells of TaN structures, generated either by hand or using the alloy theoretical automated toolkit (ATAT) method [A. Zunger et al. (1990)], with different configurations (random, cluster and ordered) of defects (Ta and N vacancies). Phonons calculations support discussion of dynamical mechanical stability of defected TaN cubic structures. The data illustrate the huge role of vacancies in elastic properties and phase stability of TaN films., (© 2020 The Author(s).)

Fraxinellone ( 1 ) is a naturally occurring degraded limonoid isolated from Meliaceae and Rutaceae plants. As a potential natural-product-based insecticidal agent, fraxinellone has been structurally modified to improve its activity. Furan ring of fraxinellone is critical in exhibiting its insecticidal activity, but with few modifications. Herein, C-ring-modified cyclopropyl analogues were semi-synthesized by Rh(II)-catalyzed cyclopropanation. The structures of the target compounds were well characterized by NMR and HRMS. The precise three-dimensional structural information of 3a was established by X-ray crystallography. Their insecticidal activity was evaluated against Mythimna separata Walker by a leaf-dipping method. Compound 3c exhibited stronger insecticidal activity than 1 and toosendanin against M. separata with teratogenic symptoms during the different periods, implying that cyclopropanation of the furan ring could strengthen the insecticidal activity of fraxinellone.

Purpose: Our study aimed to construct a visible model to evaluate the risk of infectious complications after gastrectomy., Methods: The clinical data of 856 patients who underwent gastrectomy were used to retrieve medical records. Univariate and multivariate analyses were performed to correlate early postoperative NLR and operative variables with postoperative complications, and the construction of the nomogram was based on logistic regression. The concordance index and receiver operating characteristic curves were used to evaluate the model performance., Results: The postoperative infectious and noninfectious complication rates after gastrectomy were 18.5% (158/856 cases) and 12.3% (105/856 cases) respectively. Postoperative NLR (within 24 h) independently predicted the development of postoperative infectious complication. Multivariate analysis revealed that age, diabetes, body mass index (BMI), intraoperative blood transfusion and postoperative NLR were independent risk factors. The nomogram model showed a good performance in terms of predicting infectious complications after gastrectomy (concordance index=0.718)., Conclusion: Age, diabetes, BMI, intraoperative blood transfusion and postoperative NLR were independent risk factors of postoperative infectious complications after gastrectomy, and a novel nomogram based on these results can be used to predict postoperative infection and has the advantages of simple application and easy access., Competing Interests: The authors report no conflicts of interest in this work., (© 2020 Wang et al.)

Guided by the basic theory of traditional Chinese medicine and using modern scientific methods, Dao-di herbs pharmacology studies the nature, performance, interaction with the body and its clinical application.It is a bridge between the basic research and clinical application of Dao-di herbs. It can objectively describe the law of efficacy of Dao-di herbs, scientifically explain the mechanism of efficacy of Dao-di herbs, explore and establish the standards and methods of Dao-di herbs based on biological effect and clinical efficacy, and provide scientific basis for the special properties, pharmacology and clinical value of Dao-di herbs.Furthermore, we put forward a new idea of building the standard of Dao-di herbs based on the curative effect rather than the origin.The Dao-di herbs standard should come from the systematic research of traditional Dao-di herbs producing areas and form a new characteristic system, through the extraction of environmental, genetic, character, chemical, pharmacological and other characteristics.This standard originates from the tradition, but it is higher than the tradition. It may not have the origin meaning of strict administrative division, but it can better reflect the pharmacological characteristics and excellent clinical value of Dao-di herbs.

Dao-di herbs is one of the characteristics of traditional Chinese medicine different from other ethnic medicine. Sichuan province is rich in varieties and resources of Dao-di herbs, and its development scale and benefits are not obvious in recent decades due to the lag of standards behind the development of the times and objective needs. From the point of view of the whole process and the whole industrial chain, the significance of standardization system for quality assurance, healthy development of the industry, and development of the industry of Sichuan Dao-di herbs are presented in this paper. At present, Sichuan has made every effort to promote the construction and practice of the standardization system for Sichuan Dao-di herbs, to promote the rapid and high-quality development of Dao-di herbs industry in Sichuan.

There is no consensus on the drying methods of Salvia miltiorrhiza in ancient and modern times,especially on the content of phenolic acid in fresh S. miltiorrhiza. In order to further explore the content of main components in fresh S. miltiorrhiza and study the dynamic changes during the drying process,the content of main components was used as the index in this study to evaluate the processing method,drying method,correlation between dehydration rate and component content for fresh S. miltiorrhiza. In addition,the sealed and unsealed parallel control groups were set to carry out verification test during the drying process. UPLC method was used for determination of seven main components including rosmarinic acid,lithosperic acid,salvianolic acid B,cryptotanshinone,tanshinoneⅠ,methylene salianolate and tanshinone ⅡAin S. miltiorrhiza. The results showed that the fresh S. miltiorrhiza contained low levels of phenolic acid,and the content of phenolic acid increased significantly with the increase of dehydration rate during drying process,while the change of tanshinone was not obvious. In the comparison of three drying methods,we found that drying at 50 ℃ was better than drying in the sun,and drying in the sun was superior to drying in the shade. So,drying at 50 ℃ was the best drying method. The correlation between dehydration and phenolic acid content of S. miltiorrhiza was analyzed by verification test and SPSS software,which further proved that the dehydration rate was significantly positively correlated with the content of phenolic acid components. This study provides reference for the production processing and drying methods of S. miltiorrhiza medicinal materials,which is of great significance for improving the quality of S. miltiorrhiza.

Objective: To investigate whether there were differences in Th17 cells mediated immunological responses among asthmatics with or without allergic rhinitis., Methods: A case-control comparison was conducted in a cohort of 67 children with asthma (AS), 50 children with allergic rhinitis (AR), 52 children with both AS and AR (ASR), 25 infectious rhinitis (IR), and 55 healthy controls (HC). The percentages of circulating Th17 cells were determined by flow cytometry. The Th2- and Th17-related cytokines in plasma and culture supernatants were measured by enzyme-linked immunosorbent assay. The effect of proinflammation cytokine IL-17E on Th2 cytokines production from human T helper (Th) lymphocytes was analyzed., Results: (1) A inter-group comparison revealed that Th17 cells levels were highest in ASR group [(0.89% ± 0.27) %], following by AS group [(0.82 ± 0.29) %] and AR group[(0.78 ± 0.17) %] (P < 0.05). (2) After in-vitro stimulation with house dust mite (HDM) antigen, the levels of IL-4 and IL-17E in culture supernatants of PBMCs from allergic children (AS group, AR group and ASR group) were significantly enhanced. (3) The release of Th2 cytokines from IL-17E treated Th cells of allergic children (AS group, AR group and ASR group) were significantly induced, no similar result was observed in IR group and HC group. CONCLUSIONonclusion: Our findings preliminarily revealed that Th17 cell and its related cytokines might be involved in pathogenesis of airway inflammation diseases, and also presenting varying immunological characteristics among asthmatic children with or without allergic rhinitis.

Furan ring is a key pharmacophore for insecticidal activity of limoninoids. To develop natural-product-based insecticidal agents, a series of furan-site transformations ( 2 , 3 and 3a - j ) of obacunone were synthesized by selective bromination and following coupling reactions without altering other functional groups. Bioassays indicated that derivatives 3e, 3f and 3j displayed more potent insecticidal activity than obacunone and toosendanin against the instar larvae of Mythimna separate Walker. Besides, their structure-activity relationships were discussed.

Based on the systematic summary of the results of the fourth general survey of traditional Chinese medicine resources, the cultivation of large varieties of Chinese material medica and the latest research on health industrial development, the novel concepts and scientific connotations of generalized science of Chinese material medica are put forward, and the basic ideas and methods of a new Chinese medicine academic system, the cultivation system of large varieties of Chinese medicinal materials and the application system of the large health industry are constructed. This kind of generalized science of Chinese material medica, rooted in the traditional Chinese culture and the theory of "preventive treatment of disease", can avoid the narrow prospect induced by the increasing specialization and refinement of knowledge of science of Chinese material medica. It will play an important role in the modernization, industrialization, internationalization of traditional Chinese medicine., Competing Interests: The authors of this article and the planning committee members and staff have no relevant financial relationships with commercial interests to disclose., (Copyright© by the Chinese Pharmaceutical Association.)

This study investigated the expression of lung surfactant proteins (SP-B and SP-C), and regulatory factors [forkhead box A2 (FOXA2) and nitrolyogenic FOXA2 (N-FOXA2)] in the fetal lung of rats with gestational diabetes mellitus (GDM) in order to study the mechanism of pulmonary dysplasia. The rat GDM model was established by using streptozotocin intraperitoneally in the first stage of pregnancy. There were 10 rats in the GDM group, and 10 healthy rats in normal control group without any treatment. Fetal lungs of two groups were taken at day 21 of pregnancy. Blood glucose levels of maternal rats and fetal rats were measured by Roche blood glucose meter. The histological changes in the fetal lung were observed under the light microscope in both groups. The SP-B, SP-C and FOXA2 were determined in the fetal lung of two groups immunohistochemically. The expression levels of SP-B, SP-C, total FOXA2, FOXA2 in nucleus (n-FOXA2), N-FOXA2 proteins were detected by Western blotting, and the relative expression levels of SP-B, SP-C, FOXA2 mRNA in the fetal lung of two groups were detected by RTPCR. The results showed that blood glucose levels of maternal rats and fetal rats in GDM group were higher than those in control group. The light microscope revealed fetal lung development retardation in GDM group. The expression of SP-B and SP-C in GDM group was significantly reduced as compared with control group (P<0.05). As compared with control group, the n-FOXA2 expression was significantly decreased in the fetal lung tissue, and N-FOXA2 was significantly increased in control group (P<0.05), but there was no significant changes in the total FOXA2 (P>0.05). It was concluded that GDM can cause fetal lung development and maturation disorders, and FOXA2 in fetal lung tissue decreases while nitrocellulose FOXA2 increases.

Furan ring of limoninoids is critical in exhibiting insecticidal activity. Herein, fraxinellone (1) was used as a template of furan-containing natural products and a series of its derivatives was synthesized by selective bromination in good yields on gram-scale and following Suzuki-Miyaura or Sonogashira coupling reactions in moderate to good yields. Bromination of limonin (9) was also accomplished without altering other functional groups in high yield. Furthermore, an evaluation of insecticidal activity against the instar larvae of Mythimna separata showed that derivatives 2, 3b, 3g, 5a, 5d and 5h displayed more potent insecticidal activity than 1 and toosendanin.

Amorfrutins with a 2-hydroxybenzoic acid core structure are promising natural PPARγ agonists with potent antidiabetic activity. Owing to the complex matrix and low concentration in botanical material, the identification of unknown amorfrutins remains a challenge. In the present study, a combined application of UPLC-Q-TOF-MS and UPLC-QqQ-MS was developed to discover unknown amorfrutins from fruits of Amorpha fruticosa. First, reference compounds of amorfrutin A (AA), amorfrutin B (AB), and 2-carboxy-3,5-dihydroxy-4-geranylbibenzyl (AC) were analyzed using UPLC-Q-TOF-MS to reveal the characteristic fragment ions and the possible neutral loss. Second, the extract of A. fruticosa was separated and screened by UPLC-QqQ-MS using neutral loss scan to find out suspect compounds associated with the specified neutral fragment Δm/z 44. Third, the extract was re-analyzed by UPLC-Q-TOF-MS to obtain the exact mass of quasi-molecular ion and fragment ions of each suspect compound, and to subsequently calculate their corresponding molecular formulas. Finally, according to the molecular formula of suspect compound and its fragment ions and comparing with literature data, structure elucidation of four unidentified amorfrutins was achieved. The results indicated that the combination of QqQ-MS neutral loss scan and Q-TOF-MS molecular formula calculation was proven to be a powerful tool for unknown natural product identification, and this strategy provides an effective solution to discover natural products or metabolites of trace content. Graphical Abstract ᅟ.

[3+2] reactions play a key role in constructing various pharmaceutical moleculars. In this study, using Mn(OAc) 3 mediated and 1,3-dipolar [3+2] cyclization reactions, 38 novel dihydrofuran and dihydroisoxazole analogues of isoCA-4 were synthesized as inhibitors of tubulin polymerization. Among them, compound 6g was found to be the most potent cytotoxic agents against PC-3 cells with IC 50 value of 0.47μM, and compound 5p exhibted highest activity on HeLa cells with IC 50 vaule of 2.32µM. Tubulin polymerization assay revealed that 6g was a dose-dependent and effective inhibitor of tubulin assembly. Immunohistochemistry studies and cell cycle distribution analysis indicated that 6g severely disrupted microtubule network and significantly arrested most cells in the G2/M phase of the cell cycle in PC-3 cells. In addition, molecular docking studies showed that two chiral isomers of 6g can bind efficiently and similarly at colchicine binding site of tubulin., (Copyright © 2017 Elsevier Ltd. All rights reserved.)

Fractional exhaled nitric oxide (FeNO) has been suggested as a non-invasive biomarker of airway inflammation, which is increased in atopic subjects. Whether sensitization to particular allergens is a predictive factor for increased FeNO levels is not yet fully understood. We conducted a retrospective cross-sectional study. From October to December in 2015, the medical documents of 127 mild, steroid-naive asthmatic children and 34 healthy age-matched children were enrolled in this study. The results of the FeNO measurements, skin prick test, and the spirometry were collected for analysis. Sensitization patterns to the 18 aeroallergens (5 categories: mites, molds, animal dander, pollen, and other) were determined in study population. A significant increase in FeNO level was observed in poly-sensitized asthmatic children (34.7 part per billion, (ppb) [28.3-41.1 p.p.b]), compared with mono-sensitized asthmatics (30.7 p.p.b [18.3-43.2 p.p.b]) and with non-sensitized asthmatics (17.3 p.p.b [10.8-24.5 p.p.b]). With sensitization to perennial allergens (mites, mold, and animal dander), blood eosinophil counts were significantly associated with increased FeNO (p<0.05 for all). The highest FeNO level was identified in children sensitized to a combination of the perennial, seasonal, and other allergens, when compared with those sensitized to one category of allergen alone (p=0.004). Our study showed that variations in FeNO level were associated with individuals' sensitization patterns. Being sensitized to some particular allergens might contribute to prompt the airway inflammation.

Creep resistance is one of the key properties of titanium (Ti) alloys for high temperature applications such as in aero engines and gas turbines. It has been widely recognized that moderate addition of Si, especially when added together with some other elements (X), e.g., Mo, significantly improves the creep resistance of Ti alloys. To provide some fundamental understandings on such a cooperative effect, the interactions between Si and X in both hexagonal close-packed α and body-centered cubic β phases are systematically investigated by using a first-principles method. We show that the transition metal (TM) atoms with the number of d electrons (Nd) from 3 to 7 are attractive to Si in α phase whereas those with Nd > 8 and simple metal (SM) alloying atoms are repulsive to Si. All the alloying atoms repel Si in the β phase except for the ones with fewer d electrons than Ti. The electronic structure origin underlying the Si-X interaction is discussed based on the calculated electronic density of states and Bader charge. Our calculations suggest that the beneficial X-Si cooperative effect on the creep resistance is attributable to the strong X-Si attraction.

Objective: To study the clinical and pathological characteristics of sporadic cutaneous infections due to nontuberculous mycobacteria (NTM), and investigate the diagnostic criteria and therapeutic principal., Methods: Totally 37 cases of sporadic cutaneous infections due to NTM were confirmed in the Department of Dermatology, Peking University People's Hospital from January 2000 to March 2014. The microbiologic and clinical data were reviewed, and their skin biopsy specimens were reassessed., Results: Of all the 37 patients, 30 cases were Mycobacterium marinum infection, 6 were Mycobacterium abscessus infection, and one was Mycobacterium chelonea and Mycobacterium fortuitum infection. Identification of mycobacterial species by analysis of hsp65 gene in tissue DNA was more sensitive than traditional bacterial culture. The most common risk factors were traumatic injuries (21 of 37) and aquarium or fish-related job (21 of 37). One case of Mycobacterium abscessus infection occurred after autologous fat filling. Nodule and plaque were most common lesions in Mycobacterium marinum infection. Twenty-four of the 30 cases of Mycobacterium marinum infection presented with multiple lesions or sporotrichoid spread lesions. Ulceration, papules, abscess, and purulent discharge were observed in cases of Mycobacterium abscessus infection. Infective granuloma was most common histopathological appearance. For the treatment of Mycobacterium marinum infection, rifampin, ethambutol, and clarithromycin were commonly used (combination of two antibiotics, or three antibiotics), with the cure rate 90.00%. Four of the six Mycobacterium abscessus infections cases were cured, and one patient died., Conclusion: The most common species of sporadic cutaneous infections due to NTM is Mycobacterium marinum. Traumatic injuries, aquarium or fish-related job, and cosmetic surgeries are common risk factors. Mycobacterium marinum infection often presents with nodules, plaques, and sometimes sporotrichoid spread lesions. Lesions of Mycobacterium abscessus infection may vary. Pathological changes were not species specific, final diagnosis must be made depending on the identification of the microorganism. For the treatment of Mycobacterium marinum infection, excellent outcomes can be achieved by the combination of rifampin and ethambutol, and the combination of clarithromycin and rifampin or ethambutoland. Treatment regimens of Mycobacterium abscessus infection should be decided according to the results of antibiotic susceptibility testing.

A series of new manganese thioarsenates(V) [Mn(en)2Cu(AsVS4)]n (1, en = ethylenediamine), [Mn(dien)2][Mn(dien)(AsVS4)]2 (2, dien = diethylenetriamine), [Mn(teta)(AsVS4)]n (3, teta = triethylenetetramine), and {[Mn(dap)2][Mn(dap)(AsVS4)]2}n (4, dap = 1,2-diaminopropane) have been solvothermally synthesized and structurally characterized. 1 displays a neutral heterometallic [Mn(en)2Cu(AsVS4)]n chain built up from the linkages of [Mn(en)2]2+ complexes and infinite heterometallic [Cu(AsVS4)2−]n chains, and represents the only example of incorporation of an unsaturated [Mn(en)2]2+ complex into the 1-D [Cu(AsVS4)2−]n framework. 2 consists of a discrete {[Mn(dien)]2(AsVS4)2}2− cluster and a charge compensating complex cation [Mn(dien)2]2+. 3 shows a 1-D neutral [Mn(teta)(AsVS4)]n chain constructed by the combination of both complex [Mn(teta)]2+ ions and tetrahedral [AsVS4]3− anions. 4 exhibits a rare 2-D {[Mn(dap)2][Mn(dap)(AsVS4)]2}n layer based on the linkages of [AsVS4]3− anions and [Mn(dap)x]2+ (x = 1, 2) groups. These results show that different unsaturated [Mn(amine)x]2+ complexes are directly bonded to [AsVS4]3− anions to give different manganese thioarsenates(V), which have a significant structure directing effect on the structures of manganese thioarsenates(V) under similar solvothermal conditions. The present compounds exhibit wide-band-gap semiconducting properties with absorption band edges between 2.00 and 2.58 eV, and density functional theory calculations for compounds 1, 3 and 4 have also been performed.

Special quasi-random structure (SQS) and coherent potential approximation (CPA) are techniques widely employed in the first-principles calculations of random alloys. Here we scrutinize these approaches by focusing on the local lattice distortion (LLD) and the crystal symmetry effects. We compare the elastic parameters obtained from SQS and CPA calculations, taking the random face-centered cubic (fcc) Ti(1-x)Al(x) (0 ≤ x ≤ 1) alloy as an example of systems with components showing different electronic structures and bonding characteristics. For the CPA and SQS calculations, we employ the Exact Muffin-Tin Orbitals (EMTO) method and the pseudopotential method as implemented in the Vienna Ab initio Simulation Package (VASP), respectively. We show that the predicted trends of the VASP-SQS and EMTO-CPA parameters against composition are in good agreement with each other. The energy associated with the LLD increases with x up to x = 0.625 ~ 0.750 and drops drastically thereafter. The influence of the LLD on the lattice constants and C12 elastic constant is negligible. C11 and C44 decrease after atomic relaxation for alloys with large LLD, however, the trends of C11 and C44 are not significantly affected. In general, the uncertainties in the elastic parameters associated with the symmetry lowering turn out to be superior to the differences between the two techniques including the effect of LLD.

Objective: To explore the method to reduce the Cd content in Ligusticum chuanxiong, and to offer the reference for planting Ligusticum chuanxiong with low Cd content., Methods: A field experiment was carried out to improve the acidic Cd-contaminated soils by different quicklime application, and the effect of quicklime on the percentage of active-state Cd in soil and Cd content in Ligusticum chuanxiong was examined., Results: Quicklime could reduce the percentage of active-state Cd in soil by increase the acid soil pH value,and as a result, significantly reduce Cd content in Ligusticum chuanxiong. A highly significant negative correlation was found be- tween the Cd content in Ligusticum chuanxiong and quicklime application rate(P =0. 008). Compared with the blank group, Cd content in Ligusticum chuanxiong was reduced by 27. 66%, 24. 87% and 46. 20%, with 750, 1 125 and 1 500 kg/hm2 quicklime application, respectively; while with 1 500 kg/hm2 quicklime application, the soil pH value increased significantly and kept steadily, and the percentage of active-state Cd in soil showed a regular trend which was decreased firstly and increased subsequently., Conclusion: Cd content in Ligusticum chuanxiong can be reduced significantly by quicklime application,and the effect of high application of quicklime on Cd content in Ligusticum chuanxiong, soil pH values and percentage of active-state Cd in soil is more effective and steady.

The work of separation and interfacial energy of the Ni(1 1 1)/Cr(1 1 0) interface are calculated via first-principles methods. Both coherent and semicoherent interfaces are considered. We find that magnetism has a significant effect on the interfacial energy, i.e. removing magnetism decreases the interfacial energy of the semicoherent interface by around 50% . Electronic, magnetic and atomic structures at the interface are discussed. An averaging scheme is used to estimate the work of separation and interfacial energy of semicoherent interfaces based on the results of coherent interfaces. The limitations of the scheme are discussed.

The generalized stacking fault energy (γ surface) provides fundamental physics for understanding the plastic deformation mechanisms. Using the ab initio exact muffin-tin orbitals method in combination with the coherent potential approximation, we calculate the γ surface for the disordered Cu-Al, Cu-Zn, Cu-Ga, Cu-Ni, Pd-Ag and Pd-Au alloys. Studying the effect of segregation of the solute to the stacking fault planes shows that only the local chemical composition affects the γ surface. The calculated alloying trends are discussed using the electronic band structure of the base and distorted alloys.Based on our γ surface results, we demonstrate that the previous revealed 'universal scaling law' between the intrinsic energy barriers (IEBs) is well obeyed in random solid solutions. This greatly simplifies the calculations of the twinning measure parameters or the critical twinning stress. Adopting two twinnability measure parameters derived from the IEBs, we find that in binary Cu alloys, Al, Zn and Ga increase the twinnability, while Ni decreases it. Aluminum and gallium yield similar effects on the twinnability.

The paper is aimed to study the dynamic accumulation regulation of curcumin (Cur), demethoxycurcumin (DMC) and bisdemethoxyeurcumin (BDMC) in three strains of Curcuma longa, and provide scientific references for formalized cultivation, timely harvesting, quality control and breeding cultivation of C. longa. The accumulation regulation of the three curcumin derivatives was basically the same in rhizome of three strains. The relative contents decreased along with plant development growing, while the accumulation per hectare increased with plant development growing. The accumulation of curcuminoids per hectare could be taken as the assessment standard for the best harvest time of C. longa. A3 was the best strain in terms of Cur and BDMC content.

An important unresolved problem associated with actomyosin motors is the role of Brownian motion in the process of force generation. On the basis of structural observations of myosins and actins, the widely held lever-arm hypothesis has been proposed, in which proteins are assumed to show sequential structural changes among observed and hypothesized structures to exert mechanical force. An alternative hypothesis, the Brownian motion hypothesis, has been supported by single-molecule experiments and emphasizes more on the roles of fluctuating protein movement. In this study, we address the long-standing controversy between the lever-arm hypothesis and the Brownian motion hypothesis through in silico observations of an actomyosin system. We study a system composed of myosin II and actin filament by calculating free-energy landscapes of actin-myosin interactions using the molecular dynamics method and by simulating transitions among dynamically changing free-energy landscapes using the Monte Carlo method. The results obtained by this combined multi-scale calculation show that myosin with inorganic phosphate (Pi) and ADP weakly binds to actin and that after releasing Pi and ADP, myosin moves along the actin filament toward the strong-binding site by exhibiting the biased Brownian motion, a behavior consistent with the observed single-molecular behavior of myosin. Conformational flexibility of loops at the actin-interface of myosin and the N-terminus of actin subunit is necessary for the distinct bias in the Brownian motion. Both the 5.5-11 nm displacement due to the biased Brownian motion and the 3-5 nm displacement due to lever-arm swing contribute to the net displacement of myosin. The calculated results further suggest that the recovery stroke of the lever arm plays an important role in enhancing the displacement of myosin through multiple cycles of ATP hydrolysis, suggesting a unified movement mechanism for various members of the myosin family.

A long-standing controversy on the mechanism of an actomyosin motor is the role of the Brownian motion of the myosin head in force generation. In order to shed light on this problem, we calculate free-energy landscapes of interaction between an actin filament and the head (S1) of myosin II by using a coarse-grained model of actomyosin. The results show that the free-energy landscape has a global gradient toward the strong-binding site on actin filament, which explains the biased Brownian motion of myosin S1 observed in a single-molecule experiment [Kitamura et al., Nature, 1999, 397, 129 and Biophysics, 2005, 1, 1]. The distinct global gradient in the landscape is brought about only when the conformation of loop 2 at the actin interface of myosin S1 is flexible. The conformational flexibility of loop 3 also contributes to the gradient in the landscape by compensating the role of loop 2. Though the structure of loop 2 is expanded in the weak-binding state, loop 2 shows the larger fluctuation of compaction and expansion due to the actin-myosin interactions as myosin S1 moves toward the strong-binding site on actin filament. Hence, the increase in the compaction-expansion fluctuation of loop 2, the stronger binding of myosin to actin, and the biased Brownian motion of myosin S1 are coupled with each other and should take place in a concurrent way. This predicted coupling should provide opportunities to further test the hypothesis of the biased Brownian motion in actomyosin.

By applying the on-site Coulomb interaction (Hubbard term U) to the Ti d orbital, the influence of electron localization on the electronic structure as well as the transport of oxygen vacancies (VO) in rutile was investigated. With U = 4.5 eV, the positions of defect states in the bandgap were correctly reproduced. The unbonded electrons generated by taking out one neutral oxygen atom are spin parallel and mainly localized on the Ti atoms near VO, giving rise to a magnetic moment of 2 μB, in agreement with the experimental finding. With regard to the migration barrier of VO, surprisingly, we found that U = 4.5 eV only changed the value of the energy barrier by ±0.15 eV, depending on the diffusion path. The most probable diffusion path (along [110]) is the same as that calculated by using the traditional GGA functional. To validate the GGA + U method itself, a hybrid functional with a smaller supercell was used, and the trend of the more probable diffusion path was not changed. In this regard, the traditional GGA functional might still be reliable in the study of intrinsic-defect transportation in rutile. Analyzing the atomic distortion and density of states of the transition states for different diffusion paths, we found that the anisotropy of the diffusion could be rationalized according to the various atomic relaxations and the different positions of the valence bands relative to the Fermi level of the transition states.

We show that any impurity will slow the diffusion of oxygen in Nb. Using a first-principles plane-wave pseudopotential method and the supercell model, we calculated the interaction energies between substitutional atoms (SA) (X = Ti, V, Ta, Zr, and Hf) and interstitial oxygen in a Nb matrix. All impurities act as traps for oxygen: undersized SA (Ti and V) have strongest binding at the nearest octahedral interstice, while for oversized SA (Zr and Hf), the strongest trapping site is the second-nearest octahedral interstice. We evaluated the diffusion coefficients of O in the Nb-X alloys using kinetic Monte Carlo (KMC) modeling based in the transition state theory, using our calculated oxygen migration energies. From this, the effective (average) X-O interaction energies were extracted using the Oriani model (Oriani 1970 Acta Metall. 18 147-57). The effective X-O interaction energies are close to the strongest interaction energies between X and O obtained from the direct supercell calculations. The phenomenological effective diffusion barrier obtained from the KMC modeling is close to the energy difference between the most stable configuration and the highest saddle point along the diffusion path. Both results demonstrate that the weaker trapping site has negligible influence on the diffusion of O.

Using the first-principles exact muffin-tin orbitals method in combination with the coherent potential approximation, we investigated the magnetic properties, exchange interactions, and temperature-dependent half-metallicity of the Co2Mn(Ga1-xZx) (Z=Si, Ge, Sn) alloys. The total magnetic moment follows perfectly a previously proposed Slater-Pauling relation, i.e., μ0 = Nt - 24, with Nt being the number of valence electrons. The Co-Mn and Co1-Co2 (inter-sublattice) interactions are dominated by direct exchange, whereas the Co1-Co1 (intra-sublattice) interaction is characterized by superexchange. The Mn-Mn exchange interaction in Co2MnGa is of long-ranged RKKY-type. However, the Mn-Mn exchange interactions in Co2MnZ are relatively localized and can be attributed to superexchange. The Co-Mn, Co1-Co2 and Co1-Co1 total exchange interactions increase with x, whereas the Mn-Mn total exchange interactions show convex behavior. The calculated Curie temperature (TC) increases with x. The ability of Z to enhance TC follows the sequence of Si > Ge > Sn, in agreement with the experimental findings. The temperature dependence of the spin polarization at the Fermi level [P(T)] is investigated based on the disordered local moment model. P(T) drops abruptly at temperatures much lower than TC. At temperatures higher than 200 K, the composition with higher TC generally corresponds to larger P(T).

Ab initio calculations, based on the exact muffin-tin orbitals method are used to determine the elastic properties of Cu-Au alloys with Au/Cu ratio 1/3. The compositional disorder is treated within the coherent potential approximation. The lattice parameters and single-crystal elastic constants are calculated for different partially ordered structures ranging from the fully ordered L1(2) to the random face centered cubic lattice. It is shown that the theoretical elastic constants follow a clear trend with the degree of chemical order: namely, C(11) and C(12) decrease, whereas C(44) remains nearly constant with increasing disorder. The present results are in line with the experimental findings that the impact of the chemical ordering on the fundamental elastic parameters is close to the resolution of the available experimental and theoretical tools.

Objective: To investigate the role of aeroallergen and food allergen IgE in the pathogenesis of allergen diseases and the relationship between environments, diet, exposed factors and prevalence rate in allergic skin diseases., Methods: Food allergen specific IgE (sIgE) antibody quantitative detection kit was used to detect 142 allergen cases, including artemisia, mixture of epithelia, mixed molds, mixed botany, mixed pollens, willow, poplar, egg, milk, shrimp, mutton, beef, fish, crab, staple foods, etc., Results: Mixed molds and mixed botany were the most common allergens in the allergy dermatitis group (positive rate 60%), eczema group (43%), urticaria group (46%), and allergic purpuria group (71%). The milk revealed that it was the most common allergen in the allerge dermatitis group and eczema group (42% and 56%, respectively). While seafood was the most common allergen in the urticaria group (34%). There was no significant relationship between the exposure and prevalence rate., Conclusion: The detection of allergen IgE provides valuable basis for analysis of the cause in allergic disease.

Structure searches for new high-pressure phases of Y metal have been performed by using evolutionary algorithms in conjunction with a first-principles, pseudopotential plane-wave method based on density functional theory. The oF16-Fddd and hP3-P3(1)21 phases are predicted to be energetically favorable at pressures over 97 GPa. These two phases are shown to be dynamically stable by computing their phonon dispersions. We thus propose that oF16-Fddd and hP3-P3(1)21 are the most probable crystal structures Y may take in the 97-206 GPa range. The superconducting critical temperatures (T(c)) of the new phases are estimated using the Allen-Dynes formula. The T(c) is predicted to decrease with increasing pressure over about 100 GPa, in sharp contrast to its observed monotonic increase under lower pressure. The electronic origins of the stabilities of the proposed high-pressure phases have also been investigated.

Background: Glycoprotein non-metastatic melanoma protein B (GPNMB) plays an important role in the pathogenesis of inflammatory and malignant diseases. We investigated the expression of GPNMB in benign and malignant skin diseases., Methods: Tissue microarray was performed in the skin tissues of 102 cases including malignant melanoma (MM), squamous cell carcinoma (SCC), basal cell carcinoma (BCC), and benign dermatosis. The expression of GPNMB in the tissues was detected by immunohistochemistry. Twenty cases of normal skin and adjacent neoplastic normal skin tissues were selected as controls., Results: GPNMB was positively stained in skin malignancies (38/50, 76%), which was significantly higher than that in the control and the benign skin tissues (P = 0.001 and < 0.001 respectively). GPNMB was positively stained in MM (13/15, 87%) and SCC (16/20, 80%) (P < 0.001). Significant higher expression of GPNMB was observed in patients aged ≥ 65 years than those less than 65 years (n = 11 and n = 9 respectively, P = 0.027). No significant difference of the expression rates was observed between normal control and BCC; however, stronger intensity was detected in the latter. Negative or weak expression was observed in the controls., Conclusion: Over-expression of GPNMB correlated strongly and might play an important role in the pathogenesis of MM and SCC.