Physics-informed machine learning of the correlation functions in bulk fluids

The Ornstein-Zernike (OZ) equation is the fundamental equation for pair correlation function computations in the modern integral equation theory for liquids. In this work, machine learning models, notably physics-informed neural networks and physics-informed neural operator networks, are explored to solve the OZ equation. The physics-informed machine learning models demonstrate great accuracy and high efficiency in solving the forward and inverse OZ problems of various bulk fluids. The results highlight the significant potential of physics-informed machine learning for applications in thermodynamic state theory.Comment: 8 figure

Atomic radius and charge parameter uncertainty in biomolecular solvation energy calculations

Atomic radii and charges are two major parameters used in implicit solvent electrostatics and energy calculations. The optimization problem for charges and radii is under-determined, leading to uncertainty in the values of these parameters and in the results of solvation energy calculations using these parameters. This paper presents a new method for quantifying this uncertainty in implicit solvation calculations of small molecules using surrogate models based on generalized polynomial chaos (gPC) expansions. There are relatively few atom types used to specify radii parameters in implicit solvation calculations; therefore, surrogate models for these low-dimensional spaces could be constructed using least-squares fitting. However, there are many more types of atomic charges; therefore, construction of surrogate models for the charge parameter space requires compressed sensing combined with an iterative rotation method to enhance problem sparsity. We demonstrate the application of the method by presenting results for the uncertainties in small molecule solvation energies based on these approaches. The method presented in this paper is a promising approach for efficiently quantifying uncertainty in a wide range of force field parameterization problems, including those beyond continuum solvation calculations.The intent of this study is to provide a way for developers of implicit solvent model parameter sets to understand the sensitivity of their target properties (solvation energy) on underlying choices for solute radius and charge parameters

Resveratrol reduces inflammatory response and detrimental effects in chronic cerebral hypoperfusion by down-regulating stimulator of interferon genes/TANK-binding kinase 1/interferon regulatory factor 3 signaling

Inflammatory responses induced by chronic cerebral hypoperfusion (CCH) play a critical role in the progression of vascular dementia. Stimulator of interferon genes (STING) signaling function as a key mediator of inflammation and immunological responses in the central nervous system (CNS), and resveratrol (RES) exerts potent anti-inflammatory effects. However, the role of STING signaling and the relationship between RES and STING signaling in persistent hypoperfusion-induced cerebral inflammation remain unclear. In this study, Sprague–Dawley rats were subjected to either Sham or bilateral common carotid artery occlusion (2VO) surgery and received RES or vehicle daily by intraperitoneal injection for 4 or 8 weeks. Morris’s water maze was used for the analysis of cognitive function. The neuroinflammatory responses in white matter and hippocampus of the rat brain were assessed by Western blot, Immunofluorescence staining, and qRT-PCR analyses. Myelin integrity, neutrophil infiltration, and microglia proliferation were assessed by Immunohistochemistry and histologic analysis. We demonstrated that after CCH, neurons, microglia, and astrocyte under endoplasmic reticulum (ER) stress upregulated the expression of STING, TANK-binding kinase 1 (TBK1), and the transcription factor interferon regulatory factor 3 (IRF3), as well as translocation of IRF3 into the nucleus. These were accompanied by infiltration of neutrophils, activation of microglia, and overproduction of proinflammatory mediators. Improvements in cognitive deficits were related to reduced hippocampal neuronal cell death and increased myelin integrity in RES-treated rats. The neuroprotective effects of RES were associated with suppression of the expression of tumor necrosis factor-alpha (TNF-α), intercellular adhesion molecule 1 (ICAM-1), VCAM-1, interferon-β (IFN-β), and IL-1β, likely through mitigation of the STING/TBK1/IRF3 pathway. These inhibitory effects exerted by RES also inhibited the levels of myeloperoxidase, reduced excess expression of reactive astrocytes, and activated microglia. In conclusion, the STING/TBK1/IRF3 axis may be critical for proinflammatory responses in cerebral tissue with persistent hypoperfusion, and RES exerts its anti-inflammatory effects by suppressing STING/TBK1/IRF3 signaling

Identification of a peripheral blood long non-coding RNA (Upperhand) as a potential diagnostic marker of coronary artery disease

Background: Long non-coding RNAs (lncRNAs) have been confirmed to be involved in the pathologi­cal processes of multiple diseases. However, the characteristic expression of lncRNAs in peripheral blood of coronary artery disease (CAD) patients and whether some of these lncRNAs can be used as diagnostic biomarkers for CAD requires further investigation. Methods: Six healthy and CAD individuals were selected for microarray analysis, and 5 differentially expressed lncRNAs were selected and confirmed in the second cohort consisting of 30 control individu­als and 30 CAD patients with different SYNTAX scores. Upperhand were verified in the third cohort consisting of 115 controls and 137 CAD patients. Results: Thirty one lncRNAs were differentially expressed between the two groups, among whom, 25 were upregulated in the CAD group and 6 were downregulated. Four of the selected five lncRNAs were significantly upregulated in the CAD group, and Upperhand had the largest area under the curve (AUC). The diagnostic value of Upperhand was tested further, and it remained having a high diagnostic value. Conclusions: The expression level of Upperhand in peripheral blood of CAD patients is significantly higher than in control individuals, and is correlated with severity of CAD. Upperhand is a potential diagnostic biomarker of CAD, and when combined with TCONS_00029157, diagnostic value slightly increased

Platform opening and cooperation: a literature review and research agenda

Purpose – The review aims to facilitate a broader understanding of platform opening and cooperation and points out potential research directions for scholars. Design/methodology/approach – This study searches Web of Science (WOS) database for relevant literature published between 2010 and 2021 and selects 86 papers for this review. The selected literature is categorized according to three dimensions: the strategic choice of platform opening and cooperation (before opening), the construction of an open platform (during opening) and the impact of platform opening and cooperation (after opening). Through comparative analysis, the authors identify research gaps and propose four future research agendas. Findings – The study finds that the current studies are fragmented, and a research system with a theoretical foundation has not yet formed. In addition, with the development of platform operations, new topics such as platform ecosystems and open platform governance have emerged. In short, there is an urgent need for scholars to conduct exploratory research. To this end, the study proposes four future research agendas: strengthen basic research on platform opening and cooperation, deeply explore the dynamic evolution and cutting-edge models of platform opening and cooperation, analyze potential crises and impacts of platform openness and strengthen research on open platform governance. Originality/value – This is the first systematic review on platform opening and cooperation. Through categorizing literature into three dimensions, this article clearly shows the research status and provides future research avenues

Triptolide Induces Glioma Cell Autophagy and Apoptosis via Upregulating the ROS/JNK and Downregulating the Akt/mTOR Signaling Pathways

Apoptosis and autophagy are the two prominent forms of developmental cell death, and researches have shown that crosstalk exists between these two processes. A prior study demonstrated that triptolide inhibited the proliferation of malignant glioma cells. However, whether apoptosis and autophagy participate in the inhibitory effect of triptolide in glioma cells has not been clarified. In the present study, we demonstrated that triptolide potently inhibited the growth of glioma cells by inducing cell cycle arrest at the G2/M phase. Additionally, the treatment with triptolide induced apoptosis and autophagy in various glioma cell lines. Triptolide-induced autophagy may have tumor-supporting effects. Autophagy and apoptosis could cross-inhibit each other in glioma cells treated with triptolide. Moreover, we found that triptolide induced ROS production and JNK activation and inhibited the activity of Akt and mTOR. Finally, we demonstrated that triptolide suppressed tumor growth in an orthotopic xenograft glioma model. Collectively, these data indicated that triptolide induced G2/M phase arrest, apoptosis, and autophagy via activating the ROS/JNK and blocking the Akt/mTOR signaling pathways in glioma cells. Triptolide may be a potential anti-tumor drug targeting gliomas

Effect of Temperature on Electromagnetic Performance of Active Phased Array Antenna

Active phased array antennas (APAAs) can suffer from the effects of harsh thermal environments, which are caused by the large quantity of power generated by densely packed T/R modules and external thermal impacts. The situation may be worse in the case of limited room and severe thermal loads, due to heat radiation and a low temperature sink. The temperature field of the antenna can be changed. Since large numbers of temperature-sensitive electronic components exist in T/R modules, excitation current output can be significantly affected and the electromagnetic performance of APAAs can be seriously degraded. However, due to a lack of quantitative analysis, it is difficult to directly estimate the effect of temperature on the electromagnetic performance of APAAs. Therefore, this study investigated the electromagnetic performance of APAAs as affected by two key factors—the uniformly distributed temperature field and the temperature gradient field—based on different antenna shapes and sizes, to provide theoretical guidance for their thermal design