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Beyond the Dailey-Townes Model: Chemical Information from the Electric Field Gradient.
J Phys Chem A
January 2025
Laboratoire de Chimie et Physique Quantique, UMR 5626 CNRS - Université Toulouse III-Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse, France.
In this work, we reexamine the Dailey-Townes model by systematically investigating the electric field gradient (EFG) in various chlorine compounds, dihalogens, and the uranyl ion (). Through the use of relativistic molecular calculations and projection analysis, we decompose the EFG expectation value in terms of atomic reference orbitals. We show how the Dailey-Townes model can be seen as an approximation to our projection analysis.
View Article and Find Full Text PDFExploration and verification of the therapeutic mechanism of shenfu injection in sepsis-induced myocardial injury.
PLoS One
January 2025
Intensive Care Unit, Affiliated Hospital of Shandong University of Traditional Chinese Medicine, Jinan, Shandong, PR China.
Background: Shenfu injection (SFI), derived from a traditional Chinese medicine (TCM) prescription, is an effective drug for the treatment of sepsis-induced myocardial injury (SIMI) with good efficacy, but its exact therapeutic mechanism remains unclear.
Methods: SwissTargetPrediction and GeneCards database were used to obtain relevant targets for SFI and SIMI. STRING 11.
Flexible and modular latent transition analysis-A tutorial using R.
PLoS One
January 2025
National Institute of Public Health, University of Southern Denmark, Copenhagen K, Denmark.
Latent transition analysis (LTA) is a useful statistical modelling approach for describe transitions between latent classes over time. LTA may be characterized in terms of prevalence at each time point and through transition probabilities over time. Investigating predictors of these transitions is often of key interest.
View Article and Find Full Text PDFUsed economy market insight: Sailboat industry pricing mechanism and regional effects.
PLoS One
January 2025
School of Statistics and Mathematics, Yunnan University of Finance and Economics, Kunming, Yunnan, China.
With the popularity of circular economy around the world, transactions in the second-hand sailboat market are extremely active. Determining pricing strategies and exploring their regional effects is a blank area of existing research and has important practical and statistical significance. Therefore, this article uses the random forest model and XGBoost algorithm to identify core price indicators, and uses an innovative rolling NAR dynamic neural network model to simulate and predict second-hand sailboat price data.
View Article and Find Full Text PDFExploring potential drug targets for SLE through Mendelian randomization and network pharmacology.
PLoS One
January 2025
Department of Laboratory, The Second Hospital of Shanxi Medical University, Taiyuan, Shanxi, P.R. China.
Background: Systemic lupus erythematosus (SLE) is a complex and incurable autoimmune disease, so several drug remission for SLE symptoms have been developed and used at present. However, treatment varies by patient and disease activity, and existing medications for SLE were far from satisfactory. Novel drug targets to be found for SLE therapy are still needed.
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