Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease
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99 GENERAL AND MISCELLANEOUS↗
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Visualizing the NIOSH Pocket Guide: Open-source web application for accessing and exploring the NIOSH Pocket Guide to Chemical Hazards
The NIOSH Pocket Guide to Chemical Hazards is a trusted resource that displays key information for a collection of chemicals commonly encountered in the workplace. Entries contain chemical structures—occupational exposure limit information ranging from limits based on full-shift time-weighted averages to acute limits such as short-term exposure limits and immediately dangerous to life or health values, as well as a variety of other data such as chemical-physical properties and symptoms of exposure. The NIOSH Pocket Guide (NPG) is available as a printed, hardcopy book, a PDF version, an electronic database, and a downloadable application for mobile phones. All formats of the NIOSH Pocket Guide allow users to access the data for each chemical separately, however, the guide does not support data analytics or visualization across chemicals. This project reformatted existing data in the NPG to make it searchable and compatible with exploration and analysis using a web application. The resulting application allows users to investigate the relationships between occupational exposure limits, the range and distribution of occupational exposure limits, and the specialized sorting of chemicals by health endpoint or to summarize information of particular interest. These tasks would have previously required manual extraction of the data and analysis. The usability of this application was evaluated among industrial hygienists and researchers and while the existing application seems most relevant to researchers, the open-source code and data are amenable to modification by users to increase customization.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Equipment Assessment Guide: A Technical Inspection and Hardening Guide for Devices in Power Grid Operations
This Equipment Assessment Guide, developed by Idaho National Laboratory (INL), provides a comprehensive framework designed to enhance the security of operational technology (OT) devices within power grid operations. The guide outlines essential steps for asset owners to conduct technical inspections and harden vulnerable hardware and firmware components commonly found in embedded systems. It focuses on components frequently targeted by cyber threats, offering valuable identification techniques for locating and recognizing critical components on devices. Additionally, the guide presents recommended secure configurations aimed at minimizing exposure and reinforcing defenses, along with impact analysis that highlights the potential consequences for grid operations if components are compromised. By implementing the recommendations outlined in this guide, asset owners can significantly enhance their cybersecurity posture, reduce the attack surface of field-deployed devices, and improve the resilience of grid services against emerging cyber threats.
42 - ENGINEERING↗
User's Guide for ERB 7 SEFDT. Volume 1: User's Guide. Volume 2: Quality Control Report, Year 1
The Nimbus-7 ERB SEFDT Data User's Guide is presented. The guide consists of four subsections which describe: (1) the scope of the data User's Guide; (2) the background on Nimbus-7 Spacecraft and the ERB experiment; (3) the SEFDT data product and processing scenario; and (4) other related products and documents.
Ray, S. N.↗
HAZARD ANALYSIS OF DIGITAL ENGINEERED SAFETY FEATURES ACTUATION SYSTEM IN ADVANCED NUCLEAR POWER PLANTS USING A REDUNDANCY-GUIDED APPROACH
Replacing the existing aging analog instrumentation and control (I&C) systems with modern safety control and protection digital technology offers one of the foremost means of performance improvements and cost reductions for the existing nuclear power plants (NPPs). However, the qualification of digital I&C systems remains a challenge, especially considering the issue of software common-cause failures (CCFs), which are difficult to address. With the application and upgrades of advanced digital I&C systems, software CCFs have become a potential threat to plant safety because most redundant designs use similar digital platforms or software in the operating and application systems. With complex designs of multilayer redundancy to meet the single-failure criterion, digital I&C safety systems (e.g., engineered safety-features actuation system [ESFAS]) are of a particular concern in the U.S. Nuclear Regulatory Commission (NRC) licensing procedures. This paper applies a modularized approach to conduct redundancy-guided systems-theoretic hazard analysis for an advanced digital ESFAS with multilevel redundancy designs. Systematic methods and risk-informed tools are incorporated to address both hardware and software CCFs, which provide guidance to eliminate the triggers of potential single points of failure in the design of digital safety systems in advanced plant designs.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Optimization of an aerostructural machining process using physics-guided Bayesian stability modelling
Existing algorithms for predicting milling chatter have not been widely adopted in industry since they require specialized instruments to measure the stability inputs. This study describes how the machining process for a meter-scale aluminum aerostructure was optimized using a physics-guided Bayesian stability model. The study was performed in collaboration with an industrial partner on production machines to evaluate the practicality of the proposed method under real-world conditions. For each cutting tool, the Bayesian approach automatically selected a small number of cutting tests, which were monitored using a microphone to observe the chatter frequency. The algorithm learned the system dynamics, cutting forces, and stability map from these test results. A novel algorithm for predicting tool bending stress was incorporated into the test selection algorithm to avoid tool breakage. On average, each set of optimized cutting parameters required less than six tests to identify and were 97% more productive than baseline parameters from the cutting tool manufacturer. The machining program was then further optimized using commercial feedrate scheduling software to remove cutting force spikes and reduce air cutting time. Five components were machined using the optimized process. These results demonstrate the potential for physics-guided Bayesian models to improve productivity in industrial settings.
Cornelius, Aaron [UT Knoxville]↗
Toward Computation-Guided Design of Tunable Organic-Inorganic CdS Quantum Dot Binary Superlattices
Combining the advantages of structural programmability in sequence-defined biomimetic molecules and the controllable packing geometry in nanoparticle superlattices, we demonstrate a self-assembled organic-inorganic superlattice whose structure can be altered with the slightest change in the sequence of the organic counterpart. Here, oleate-coated CdS quantum dots (QDs) form a square-packed superlattice with a 1:1 molar equivalence of a di-block amphiphilic peptoid (Nbrpe6Dig) in chloroform. In contrast, no apparent structure is observed in the organic solvent alone. Based on theoretical evidence, we show that the assembly is a binary superlattice where both the CdS QDs and the peptoids serve as building blocks and further predict a correlation between the superlattice structure and the peptoid sequence. The computationally guided prediction is validated by experiments where superlattice transformation is observed with modified peptoids. The mechanism identified in our work inspires new ways to control and tune organic-inorganic hybrid nanomaterial self-assembly.
Qi, Xin↗
Matched Guiding and Controlled Injection in Dark-Current-Free, 10-GeV-Class, Channel-Guided Laser-Plasma Accelerators
Here we measure the high-intensity laser propagation throughout meter-scale, channel-guided laser-plasma accelerators by adjusting the length of the plasma channel on a shot-by-shot basis, showing high-quality guiding of 500 TW laser pulses over 30 cm in a hydrogen plasma of density n 0 ≈ 1 X 10 17 cm -3 . We observed transverse energy transport of higher-order modes in the first ≈ 12 cm of the plasma channel, followed by quasimatched propagation, and the gradual, dark-current-free depletion of laser energy to the wake. We quantify the laser-to-wake transfer efficiency limitations of currently available petawatt-class lasers and demonstrate via simulation how control over the laser mode can significantly improve beam parameters. Using 21.3 J of laser energy, and triggering localized electron injection, we observed electron bunches with single, quasimonoenergetic peaks up to 9.2 GeV with charge extending beyond 10 GeV.
43 PARTICLE ACCELERATORS↗
Design and Optimization of the Proposed NB2 Guide System in the HFIR Cold Guide Hall
The NB2 Guide Design is used to provide a defined neutron beam flux to at least one monochromator and an end station. The known monochromator configuration will support a sample alignment station and the end station will be able to accommodate either a neutron polarization development instrument or a spin echo neutron spectrometer, as well as the potential for additional monochromators along the guide path. The design proposed will meet the needs specified for those instruments defined by science requirements documents, and will also provide insight into potential opportunities for future instrument developments.
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
A Field Guide to Corralling the Chaos: A Conceptual Framework for Using Models to Guide Opportunistic Field Studies of Natural Disturbances
Watersheds regulate biogeochemical processes and provide ecosystem services to human societies, but disturbances can fundamentally alter these processes across space and time. Determining when and where to sample to capture disturbance impacts in watersheds remains a central challenge. Manipulation studies and long-term monitoring are often constrained by scope, and opportunistic studies often lack pre-disturbance data needed to statistically determine disturbance impacts. We identify a persistent knowledge gap: the absence of a clear, transferable framework to guide opportunistic disturbance research where pre-disturbance data collection is not a feasible option. To address this gap, we present a conceptual framework that intentionally integrates modeling and empirical observation in an iterative, stepwise model–experiment workflow. We demonstrate its application through two contrasting case studies: wildfire impacts on headwater streams using a pre-disturbance preparedness approach, and saltwater flooding impacts on coastal forests using an ‘ex-post-facto’ approach. From these applications, we assess strengths, limitations, and the critical role of team science for transferability across disturbance types and study designs. Broadly, this framework offers a scalable path towards more rigorous, timely, and actionable disturbance science that can inform watershed management, hazard risk reduction, and ecosystem resilience.
Coastal Biogeochemistry↗
Modification of cell wall polysaccharide guides cell division in Streptococcus mutans
In ovoid-shaped, Gram-positive bacteria, MapZ guides FtsZ-ring positioning at cell equators. The cell wall of the ovococcus Streptococcus mutans contains peptidoglycan decorated with serotype c carbohydrates (SCCs). In the present study, we identify the major cell separation autolysin AtlA as an SCC-binding protein. AtlA binding to SCC is attenuated by the glycerol phosphate (GroP) modification. Using fluorescently labeled AtlA constructs, we mapped SCC distribution on the streptococcal surface, revealing enrichment of GroP-deficient immature SCCs at the cell poles and equators. The immature SCCs co-localize with MapZ at the equatorial rings throughout the cell cycle. In GroP-deficient mutants, AtlA is mislocalized, resulting in dysregulated cellular autolysis. These mutants display morphological abnormalities associated with MapZ mislocalization, leading to FtsZ-ring misplacement. Altogether, our data support a model in which maturation of a cell wall polysaccharide provides the molecular cues for the recruitment of cell division machinery, ensuring proper daughter cell separation and FtsZ-ring positioning.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Single stage experimental evaluation of variable geometry guide vanes and stator blading. Part 3 - Data and performance for variable camber guide vane and stator A
Performance tests of variable camber guide vane and stator to extend range of axial flow compressors
Jones, B. A.↗
Single stage experimental evaluation of variable geometry guide vanes and stator blading. Part 4 - Data and performance for variable camber guide vanes and stator B
Data and performance for variable camber guide vane and stator B
Jones, B. A.↗
Single stage experimental evaluation of variable geometry guide vanes and stator blading. Part 5 - Overall performance for variable camber guide vane and stator B with radial and circumferential inlet flow distortion
Inlet flow distortion effects on single stage variable geometry guide vanes and stators
Clark, C. E.↗
NPARC v3.1 User's Guide: A Companion to the NPARC v3.0 User's Guide
NPARC v3.1 is a modification to the NPARC v3.0 computer program which expands the capabilities for time-accurate computations through the use of a Newton iterative implicit method, time-varying boundary conditions, and planar dynamic grids. This document discusses some of the changes from the NPARC v3.0, specifically: changes to the directory structure and execution, changes to the input format. background on new methods, new boundary conditions. dynamic grids, new options for output, usage concepts, and some test cases to serve as tutorials. This document is intended to be used in conjunction with the NPARC v3.0 user's guide.
Chung, Joongkee↗
A deep learning-guided automated workflow in LipidOz for detailed characterization of fungal fatty acid unsaturation by ozonolysis
Understanding fungal lipid biology and metabolism is critical for antifungal target discovery as lipids play central roles in cellular processes. Nuances in lipid structural differences can significantly impact their functions, making it necessary to characterize lipids in detail to enable and understanding of their roles in these complex systems. In particular, lipid double bond (DB) locations are an important component of lipid structure that can only be determined using a few specialized analytical techniques. Ozone-induced dissociation mass spectrometry (OzID-MS) is one such technique that uses ozone to break lipid DBs, producing pairs of characteristic fragments that allow the determination of DB positions. In this work we apply OzID-MS and LipidOz software to analyze the complex lipids of Saccharomyces cerevisiae yeast strains transfected with different fatty acid desaturases from Histoplasma capsulatum to determine the specific unsaturated lipids produce. The automated data analysis in LipidOz made the determination of DB positions from this large dataset more practical, but manual verification for all targets was still time-consuming. The DL model reduces manual involvement in data analysis, but since it was trained using mammalian lipid extracts, the prediction accuracy on yeast-derived data was reduced. We addressed both shortcomings by retraining the DL model to act as a pre-filter to prioritize targets for automated analysis, providing confident manually verified results but requiring less computational time and manual effort. Our workflow resulted in the determination of novel DB positions and enzymatic specificity.
mass spectrometry, deep learning, Lipidomics, doub↗