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A prediction model for electrical strength of gaseous medium based on molecular reactivity descriptors and machine learning method.
J Mol Model
January 2025
Hubei Key Laboratory·for High-Efficiency-Utilization of Solar Energy and Operation, Control of Energy-Storage System, Hubei-University of Technology, Wuhan, 430068, China.
Context: Ionization and adsorption in gas discharge are similar to electrophilic and nucleophilic reactions. The molecular descriptors characterizing reactions such as electrostatic potential descriptors are useful in predicting the electrical strength of environmentally friendly gases. In this study, descriptors of 73 molecules are employed for correlation analysis with electrical strength.
View Article and Find Full Text PDFAssessing early therapeutic drug monitoring of adalimumab as a predictor of treatment efficacy and immunogenicity in rheumatic diseases: "early therapeutic drug monitoring of adalimumab".
Clin Rheumatol
January 2025
Department of Public Health, University of Murcia, Campus de Ciencias de la Salud, Murcia, 30120, Spain.
Introduction: Therapeutic drug monitoring (TDM) in inflammatory rheumatic diseases (RMDs) is gaining interest. However, there are unresolved questions about the best practices for implementing TDM effectively in clinical settings.
Objective: The primary objective of this study was to evaluate whether early TDM of adalimumab predicts drug survival at 52 weeks in patients with RMDs.
Preoperative Carcinoembryonic Antigen as a Predictor of 5-Year Survival in Rectal Cancer: Proposing a New Prognostic Cutoff.
J Gastrointest Cancer
January 2025
Colorectal Research Center, Imam Khomeini Hospital complex, Tehran University of Medical Sciences, Keshavarz Blvd, Tehran, Iran.
Purpose: Carcinoembryonic antigen (CEA) is an important prognostic factor for rectal cancer. This study aims to introduce a novel cutoff point for CEA within the normal range to improve prognosis prediction and enhance patient stratification in rectal cancer patients.
Methods: A total of 316 patients with stages I to III rectal cancer who underwent surgical tumor resection were enrolled.
Investigating the decomposition mechanism of DNAN/DNB cocrystal explosive under high temperature using ReaxFF/lg molecular dynamics simulations.
J Mol Model
January 2025
Shanxi Jiangyang Chemical Limited Company, Taiyuan, 030041, Shanxi, China.
Context: DNAN/DNB cocrystals, as a newly developed type of energetic material, possess superior safety and thermal stability, making them a suitable alternative to traditional melt-cast explosives. Nonetheless, an exploration of the thermal degradation dynamics of the said cocrystal composite has heretofore remained uncharted. Consequently, we engaged the ReaxFF/lg force field modality to delve into the thermal dissociation processes of the DNAN/DNB cocrystal assembly across a spectrum of temperatures, encompassing 2500, 2750, 3000, 3250, and 3500 K.
View Article and Find Full Text PDFExploring the Future of Extrusion with Andean Grains: Macromolecular Changes, Innovations, Future Trends and Food Security.
Plant Foods Hum Nutr
January 2025
Facultad de Industrias Alimentarias, Universidad Nacional Agraria La Molina, Lima, Peru.
This review aimed to explore the impact of extrusion on Andean grains, such as quinoa, kañiwa, and kiwicha, highlighting their macromolecular transformations, technological innovations, and contributions to food security. These grains, which are rich in starch, high-quality proteins, and antioxidant compounds, are versatile raw materials for extrusion, a continuous and efficient process that combines high temperatures and pressures to transform structural and chemical components. Extrusion improves the digestibility of proteins and starches, encourages the formation of amylose-lipid complexes, and increases the solubility of dietary fiber.
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