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Chemical Reaction Networks from Scratch with Reaction Prediction and Kinetics-Guided Exploration.
J Chem Theory Comput
January 2025
Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, United States.
Algorithmic reaction explorations based on transition state searches can now routinely predict relatively short reaction sequences involving small molecules. However, applying these algorithms to deeper chemical reaction network (CRN) exploration still requires the development of more efficient and accurate exploration policies. Here, an exploration algorithm, which we name yet another kinetic strategy (YAKS), is demonstrated that uses microkinetic simulations of the nascent network to achieve cost-effective, deep network exploration.
View Article and Find Full Text PDFComparing sputum, nasopharyngeal swabs, and combined samples for respiratory bacterial detection using multiplex PCR.
Microbiol Spectr
January 2025
Department of Laboratory Medicine, Korea University Anam Hospital, Korea University College of Medicine, Seoul, South Korea.
Unlabelled: Respiratory tract infections are major global health issues that require rapid and accurate diagnostic methods. Multiplex quantitative PCR (qPCR) is commonly used for pathogen detection in respiratory samples. However, the optimal specimen selection for detecting bacterial pathogens is not well-explored.
View Article and Find Full Text PDFHistory and prospects of flax genetic markers.
Front Plant Sci
January 2025
Engelhardt Institute of Molecular Biology, Russian Academy of Sciences, Moscow, Russia.
Flax ( L.) is known as a dual-purpose crop, producing both fiber and oil, which have a wide range of uses. Successful flax breeding requires knowledge on the genetic determinants of flax traits.
View Article and Find Full Text PDFMulti-modal framework for battery state of health evaluation using open-source electric vehicle data.
Nat Commun
January 2025
Department of Mechanical Engineering, National University of Singapore, Singapore, Singapore.
Accurate, practical, and robust evaluation of the battery state of health is crucial to the efficient and reliable operation of electric vehicles. However, the limited availability of large-scale, high-quality field data hinders the development of the battery management system for state of health estimation, lifetime prediction, and fault detection in various applications. In this work, to gain insights into underlying factors limiting battery management system performance in real-world vehicles, we analyze the operational data of 300 diverse electric vehicles over three years to understand the disparities between field data and laboratory battery test data and their effect on state of health estimation.
View Article and Find Full Text PDFEstimating the economic consequences of leveraging the novel cobas® HIV-1/HIV-2 Qualitative NAT Test in routine HIV testing.
Clin Infect Dis
January 2025
IQVIA Inc., Falls Church, VA.
Article Synopsis
- The study compared the costs of the current CDC 3-step HIV testing algorithm with a new single-test alternative (cobas) for efficiency in diagnosing HIV.
- A decision-tree model estimated costs and testing needs for 1 million people, revealing significant reductions in total tests and retests required when using the alternative method.
- Findings indicate that the new algorithm could simplify HIV testing processes, cut overall testing numbers, and keep healthcare costs stable, thereby improving patient outcomes.
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