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In the commonly used first-principles methods,density functional theory(DFT) has the characteristics of low scale and high accuracy,so it has been more and more widely used in the fields of chemistry,biology,medicine and so on.However,in practical applications,its relatively high computational cost has posed new challenges to the decision-making on calculation parameters for users and the assignment of tasks for the computing centers.We have recently developed a time prediction system for DFT calculations based on machine learning technique,which can predict the actual computational cost before calculations.The mean relative errors are normally less than 0.15,so that it meets the prediction accuracy requirements in actual scenarios.In this work,we further promote and improve the prediction system,providing multi-GPU parallel computing functions and modular additions to the machine learning models;combined it with the biomed community to realize real-time display of the computing tasks submitted to the platform,which will be convenient for users to coordinate;an intelligent load balancing module is developed,which can improve the efficiency of first-principles calculations for the super-large molecules and cluster systems.These efforts improve the practicalities of the forecasting system,and the preliminary applications are reported in both the community platform and parallel computing.

Background: Negative leadership behaviour is very common and pervasive in nursing and healthcare, often leading to adverse effects such as nurses' silence, decreased job performance, and turnover. However, there is a lack of systematic reviews that summarize negative leadership types and nurses silencing behaviours. Aim: This systematic review examined the relationship between negative leadership behaviour and nurses' silence. Evaluation: We searched PubMed, Embase, the Cochrane Library, Web of Science, CNKI, VIP, and Wanfang databases from their inception until 30 April 2024 for articles examining the relationship between negative leadership and silent behaviour among nurses. The studies were reviewed in accordance with the Preferred Reporting Items for Systematic Reviews and Meta‐Analyses (PRISMA) guidelines. The risk of bias in the included studies was assessed using the Newcastle–Ottawa Scale. Key Issues: After full‐text analysis, six papers were included in this systematic review. Four of the studies were conducted with nurses, and the remaining two were conducted with all medical staff including nurses. While most studies have shown that negative leadership causes nurses to become increasingly silent, others have shown that appropriate negative leadership behaviour instead reduces nurses' silence. Conclusions: Negative leadership behaviour can affect the silent behaviour of nurses. Implications for Nursing Management: Hospitals need to take the initiative to build a harmonious and safe working environment, correctly recognize and identify negative management behaviour, take appropriate and effective measures to enhance the positive leadership of nurse managers, and make an effort to prevent nursing staff's exposure to the negative management of direct leadership and mental health threats, which is a key point that hospital administrators and health policymakers tend to overlook. This is also effective for enhancing the leadership of hospital administrators. [ABSTRACT FROM AUTHOR]

Objectives Anti-neutrophil cytoplasmic antibody (ANCA)-associated vasculitis (AAV) is a group of life-threatening autoimmune diseases. Inhibitors of apoptosis proteins (IAPs) are a class of molecules engaged in cell death and inflammation, interventions of which are proven effective in a number of inflammatory diseases. Here we tested whether targeting IAPs could ameliorate AAV and explored the potential mechanism. Methods We collected 19 kidney specimens from patients with myeloperoxidase (MPO)-AAV to investigate the expression of IAPs. The IAP pan-inhibitor SM164 was used to treat the experimental autoimmune vasculitis (EAV) rat model of AAV. RNA sequencing of renal cortex and enrichment analysis were developed to interpret gene expression. Functional experiments were performed to investigate the role of SM164 on neutrophils and endothelial cells. Results The expression of three IAPs (cIAP1, cIAP2 and XIAP) was upregulated in kidneys of AAV patients compared with normal controls. SM164 dramatically reduced renal injury in EAV rats. Transcriptomic analysis revealed prominent alterations in fatty acid oxidation and respiratory burst following SM164 treatment. Functional studies demonstrated that SM164 inhibited neutrophil activation induced by MPO-ANCA positive IgG or serum from MPO-AAV patients, and such inhibitory effect was abolished by gene silencing or pharmacological inhibition of fatty acid oxidation. SM164 also inhibited the adhesion of neutrophils to endothelial cells with little effect on the endothelial injury induced by serum from MPO-AAV patients. Conclusion Inhibition of IAPs with SM164 played a protective role in AAV through enhancing intracellular fatty acid oxidation in neutrophils. [ABSTRACT FROM AUTHOR]

A HKUST-1 derivative composite based on LDH was synthesized to efficiently adsorb iodide anions in aqueous solutions. Specifically, Cu/Al-LDH, HKUST-1, HKUST-1@Cu/Al-LDH, Cu/Al-CLDH, Cu-C and Cu2O@Cu/Al-CLDH were synthesized and characterized. HKUST-1@Cu/Al-LDH kept the desirable characteristics of both Cu/Al-LDH and HKUST-1. Cu2O@Cu/Al-CLDH maintained the morphology of HKUST-1@Cu/Al-LDH, with its iodine anions absorption mechanism being chemical adsorption. Cu2O@Cu/Al-CLDH exhibited a significantly higher adsorption capacity than previously reported Cu-based adsorbents, with an adsorption capacity of 240.7 mg g−1 at pH 3, taking about 240 min to reach adsorption equilibrium. Thus, Cu2O@Cu/Al-CLDH is a promising adsorbent for removing iodide anions from aqueous solutions. [ABSTRACT FROM AUTHOR]