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In the United States (U.S.), studies on nitrogen dioxide (NO) trends and pollution-attributable health effects have historically used measurements from in situ monitors, which have limited geographical coverage and leave 66% of urban areas unmonitored. Novel tools, including remotely sensed NO measurements and estimates of NO estimates from land-use regression and photochemical models, can aid in assessing NO exposure gradients, leveraging their complete spatial coverage. Using these data sets, we find that Black, Hispanic, Asian, and multiracial populations experience NO levels 15-50% higher than the national average in 2019, whereas the non-Hispanic White population is consistently exposed to levels that are 5-15% lower than the national average. By contrast, the in situ monitoring network indicates more moderate ethnoracial NO disparities and different rankings of the least- to most-exposed ethnoracial population subgroup. Validating these spatially complete data sets against in situ observations reveals similar performance, indicating that all these data sets can be used to understand spatial variations in NO. Integrating in situ monitoring, satellite data, statistical models, and photochemical models can provide a semiobservational record, complete geospatial coverage, and increasingly high spatial resolution, enhancing future efforts to characterize, map, and track exposure and inequality for highly spatially heterogeneous pollutants like NO.
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http://dx.doi.org/10.1021/acs.est.3c03999 | DOI Listing |
Inorg Chem
September 2025
Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
The solvation structure of an Np ion in an aqueous, noncomplexing and nonoxidizing environment of trifluoromethanesulfonic (triflic) acid was investigated with X-ray absorption spectroscopy (XAS) combined with ab initio molecular dynamics (AIMD) and time-dependent density functional theory (TDDFT) calculations. Np L-edge X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) data were collected for Np in 1, 3, and 7 M triflic acid using a laboratory-scale spectrometer and separately at a synchrotron facility, producing data sets in excellent agreement. TDDFT calculations revealed a weak pre-edge feature not previously reported for Np L-edge XANES.
View Article and Find Full Text PDFToxicol Sci
September 2025
Aquatic and Crop Resource Development, National Research Council of Canada, Halifax, NS, B3H 3Z1, Canada.
In the zebrafish larval toxicity model, phenotypic changes induced by chemical exposure can potentially be explained and predicted by the analysis of gene expression changes at sub-phenotypic concentrations. The increase in knowledge of gene pathway-specific effects arising from the zebrafish transcriptomic model has the potential to enhance the role of the larval zebrafish as a component of Integrated Approaches to Testing and Assessment (IATA). In this paper, we compared the transcriptomic responses of triphenyl phosphate between two standard exposure paradigms, the Zebrafish Embryo Toxicity (ZET) and General and Behavioural Toxicity (GBT) assays.
View Article and Find Full Text PDFBioinformatics
September 2025
Institute of Ecology and Evolution, University of Edinburgh, Edinburgh, United Kingdom.
Summary: In Bayesian phylogenetic and phylodynamic studies it is common to summarise the posterior distribution of trees with a time-calibrated summary phylogeny. While the maximum clade credibility (MCC) tree is often used for this purpose, we here show that a novel summary tree method-the highest independent posterior subtree reconstruction, or HIPSTR-contains consistently higher supported clades over MCC. We also provide faster computational routines for estimating both summary trees in an updated version of TreeAnnotator X, an open-source software program that summarizes the information from a sample of trees and returns many helpful statistics such as individual clade credibilities contained in the summary tree.
View Article and Find Full Text PDFActa Crystallogr F Struct Biol Commun
October 2025
Science and Technology Facilities Council, Research Complex at Harwell, Didcot OX11 0FA, United Kingdom.
Ease of access to data, tools and models expedites scientific research. In structural biology there are now numerous open repositories of experimental and simulated data sets. Being able to easily access and utilize these is crucial to allow researchers to make optimal use of their research effort.
View Article and Find Full Text PDFChem Rev
September 2025
Center for Computational Life Sciences, Lerner Research Institute, The Cleveland Clinic, Cleveland, Ohio 44195, United States.
Computational methods have revolutionized NMR spectroscopy, driving significant advancements in structural biology and related fields. This review focuses on recent developments in quantum chemical and machine learning approaches for computational NMR, emphasizing their role in enhancing accuracy, efficiency, and scalability. QM methods provide precise predictions of NMR parameters, enabling detailed structural characterization of diverse systems.
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