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At least 1,315 records · Page 73

Crystal Structure of CYP2B6 in Complex with an Efavirenz Analog

The over two dozen CYP2B structures of human, rabbit, and woodrat enzymes solved in the last decade have significantly enhanced our understanding of the structure-function relationships of drug metabolizing enzymes. More recently, an important role has emerged for halogen-π interactions in the CYP2B6 active site in substrate selectivity, explaining in part the preference for halogenated ligands as substrates. The mechanism by which such ligands interact with CYP2B enzymes involves conserved phenylalanine side chains, in particular F108, F115, or F297, in the active site, which form π bonds with halogens. To illustrate such halogen-π interactions using drugs that are major substrates of CYP2B6, we present here a crystal structure of CYP2B6 in complex with an analog of the widely used anti-HIV drug efavirenz, which contains a methyl group in place of the carbonyl oxygen. The chlorine of the efavirenz analog forms a π bond with the aromatic ring of F108, whereas the putative metabolism site on the distal end of the molecule is oriented towards the heme iron. The crystal structure showcases how CYP2B6 accommodates this important drug analog of considerable size in the active site by movement of various side chains without substantially increasing the active site volume. Furthermore, the CYP2B6-efavirenz analog complex provides a useful platform to investigate computationally as well as biophysically the effect of genetic polymorphisms on binding of the widely studied efavirenz.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Solvation of the E. coli CheY Phosphorylation Site Mapped by XFMS

The Escherichia coli CheY protein belongs to a large bacterial response regulator superfamily. X-ray hydroxy radical foot-printing with mass spectroscopy (XFMS) has shown that allosteric activation of CheY by its motor target triggers a concerted internalization of aromatic sidechains. We reanalyzed the XFMS data to compare polar versus non-polar CheY residue positions. The polar residues around and including the 57D phosphorylated site had an elevated hydroxy radical reactivity. Bioinformatic measures revealed that a water-mediated hydrogen bond network connected this ring of residues with the central 57D. These residues solvated 57D to energetically stabilize the apo-CheY fold. The abundance of these reactive residues was reduced upon activation. This result was supported by the bioinformatics and consistent with the previously reported activation-induced increase in core hydrophobicity. It further illustrated XFMS detection of structural waters. Direct contacts between the ring residues and the phosphorylation site would stabilize the aspartyl phosphate. In addition, we report that the ring residue, 18R, is a constant central node in the 57D solvation network and that 18R non-polar substitutions determine CheY diversity as assessed by its evolutionary trace in bacteria with well-studied chemotaxis. These results showcase the importance of structured water dynamics for phosphorylation-mediated signal transduction.

59 BASIC BIOLOGICAL SCIENCES↗

Advances in S. cerevisiae Engineering for Xylose Fermentation and Biofuel Production: Balancing Growth, Metabolism, and Defense

Genetically engineering microorganisms to produce chemicals has changed the industrialized world. The budding yeast Saccharomyces cerevisiae is frequently used in industry due to its genetic tractability and unique metabolic capabilities. S. cerevisiae has been engineered to produce novel compounds from diverse sugars found in lignocellulosic biomass, including pentose sugars, like xylose, not recognized by the organism. Engineering high flux toward novel compounds has proved to be more challenging than anticipated since simply introducing pathway components is often not enough. Several studies show that the rewiring of upstream signaling is required to direct products toward pathways of interest, but doing so can diminish stress tolerance, which is important in industrial conditions. As an example of these challenges, we reviewed S. cerevisiae engineering efforts, enabling anaerobic xylose fermentation as a model system and showcasing the regulatory interplay’s controlling growth, metabolism, and stress defense. Enabling xylose fermentation in S. cerevisiae requires the introduction of several key metabolic enzymes but also regulatory rewiring of three signaling pathways at the intersection of the growth and stress defense responses: the RAS/PKA, Snf1, and high osmolarity glycerol (HOG) pathways. The current studies reviewed here suggest the modulation of global signaling pathways should be adopted into biorefinery microbial engineering pipelines to increase efficient product yields.

59 BASIC BIOLOGICAL SCIENCES↗

Effect of Production Bias on Radiation-Induced Segregation in Ni-Cr Alloys

We present an in-depth investigation into the Radiation-Induced Segregation (RIS) phenomenon in Ni-Cr alloys. All the pivotal factors affecting RIS such as surface’s absorption efficiency, grain size, production bias, dose rate, temperature, and sink density were systematically studied. Through comprehensive simulations, the individual and collective impacts of these factors were analyzed, enabling a refined understanding of RIS. A notable finding was the significant influence of production bias on point defects’ interactions with grain boundaries/surfaces, thereby playing a crucial role in RIS processes. Production bias alters the neutrality of these interactions, leading to a preferential absorption of one type of point defect by the boundary and consequent establishment of distinct surface-mediated patterns of point defects. These spatial patterns further result in non-monotonic spatial profiles of solute atoms near surfaces/grain boundaries, corroborated by experimental observations. In particular, a positive production bias, signifying a higher production rate of vacancies over interstitials, drives more Cr depletion at the grain boundary. Moreover, a temperature-dependent production bias must be considered to recover the experimentally reported dependence of RIS on temperature. The severity of radiation damage and RIS becomes more pronounced with increased production bias, dose rate, and grain size, while high temperatures or sink density suppress the RIS severity. Model predictions were validated against experimental data, showcasing robust qualitative and quantitative agreements. The findings pave the way for further exploration of these spatial dependencies in subsequent studies, aiming to augment the comprehension and predictability of RIS processes in alloys.

36 MATERIALS SCIENCE↗

Stability Analysis of Parameter Varying Genetic Toggle Switches Using Koopman Operators

The genetic toggle switch is a well known model in synthetic biology that represents the dynamic interactions between two genes that repress each other. The mathematical models for the genetic toggle switch that currently exist have been useful in describing circuit dynamics in rapidly dividing cells, assuming fixed or time-invariant kinetic rates. There is a growing interest in being able to model and extend synthetic biological function for growth conditions such as stationary phase or during nutrient starvation. As cells transition from one growth phase to another, kinetic rates become time-varying parameters. In this paper, we propose a novel class of parameter varying nonlinear models that can be used to describe the dynamics of genetic circuits, including the toggle switch, as they transition from different phases of growth. We show that there exists unique solutions for this class of systems, as well as for a class of systems that incorporates the microbial phenomena of quorum sensing. Further, we show that the domain of these systems, which is the positive orthant, is positively invariant. We also showcase a theoretical control strategy for these systems that would grant asymptotic monostability of a desired fixed point. We then take the general form of these systems and analyze their stability properties through the framework of time-varying Koopman operator theory. A necessary condition for asymptotic stability is also provided as well as a sufficient condition for instability. A Koopman control strategy for the system is also proposed, as well as an analogous discrete time-varying Koopman framework for applications with regularly sampled measurements.

Harrison, Jamiree (ORCID:0000000265351579)↗

Characterizing Families of Spectral Similarity Scores and Their Use Cases for Gas Chromatography–Mass Spectrometry Small Molecule Identification

Metabolomics provides a unique snapshot into the world of small molecules and the complex biological processes that govern the human, animal, plant, and environmental ecosystems encapsulated by the One Health modeling framework. However, this “molecular snapshot” is only as informative as the number of metabolites confidently identified within it. The spectral similarity (SS) score is traditionally used to identify compound(s) in mass spectrometry approaches to metabolomics, where spectra are matched to reference libraries of candidate spectra. Unfortunately, there is little consensus on which of the dozens of available SS metrics should be used. This lack of standard SS score creates analytic uncertainty and potentially leads to issues in reproducibility, especially as these data are integrated across other domains. In this work, we use metabolomic spectral similarity as a case study to showcase the challenges in consistency within just one piece of the One Health framework that must be addressed to enable data science approaches for One Health problems. Here, using a large cohort of datasets comprising both standard and complex datasets with expert-verified truth annotations, we evaluated the effectiveness of 66 similarity metrics to delineate between correct matches (true positives) and incorrect matches (true negatives). We additionally characterize the families of these metrics to make informed recommendations for their use. Our results indicate that specific families of metrics (the Inner Product, Correlative, and Intersection families of scores) tend to perform better than others, with no single similarity metric performing optimally for all queried spectra. This work and its findings provide an empirically-based resource for researchers to use in their selection of similarity metrics for GC-MS identification, increasing scientific reproducibility through taking steps towards standardizing identification workflows.

59 BASIC BIOLOGICAL SCIENCES↗

Characterization of Cotton Ball-like Au/ZnO Photocatalyst Synthesized in a Micro-Reactor

Noble metal/metal oxide nanostructures are an efficient system in photocatalysis. Continuous and scalable production of advanced particle systems will be a requirement for commercial-scale deployment for many applications, including photocatalysis. In this work, Au/ZnO structures were synthesized in a continuous flow micro-reactor at room temperature and the detailed characteristics of the product indicate a specific cotton ball-like core-shell microstructure that showcases specific advantages compared to traditional batch synthesis methods. The formation pathway of the core-shell Au/ZnO structures is discussed with the pH-dependent speciation diagram, and photocatalytic activity was assessed under simulated sunlight, demonstrating the enhanced performance of the cotton ball-like Au/ZnO microstructures in photocatalytic dye degradation. This work describes the application of microreaction technology in the continuous production of metal/metal oxide photocatalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Synchrotron Microanalytical Characterization and K/Ar Dating of the GL-O-1 Glauconite Reference Material at the Single Pellet Scale and Reassessment of the Age of Visually Mature Pellets

The K/Ar chronology of glauconite pellets is a long-used method for directly dating marine sedimentary deposits. Many papers have explored the processes that form glauconite and the factors that lead to greater reliability in the ages. Although K/Ar ages of glauconite are generally in agreement with other measures of stratigraphic age, there are examples of occurrences with ages too old and examples with ages too young. This paper seeks to build on the accumulated knowledge of glauconite, using synchrotron radiation to non-destructively characterize individual pellets and then consecutively measure the argon and potassium to obtain a K/Ar age. This strategy provides the advantage of measurements on a single aliquot while avoiding recoil loss of 40 Ar in the nuclear reactor during irradiation for 40 Ar/ 39 Ar dating. We have used the glauconite reference material GL-O-1 to showcase several non-destructive methods for evaluating the maturity of individual pellets. In our argon measurements, we have found that the radiogenic argon concentration of large bulk samples underestimates the values for individual visually mature pellets, and we determined a K/Ar age of 101.0 ± 0.3 Ma (1σ SEM), M.S.W.D. 0.54 from 15 of 16 visually mature individual pellets. This age is 6% older than the reference value of 95.03 ± 1.11 Ma (1σ), and it is in good agreement with constraints from the U-Pb dating of volcanic minerals near the Albian–Cenomanian boundary.

36 MATERIALS SCIENCE↗

Application of Electromagnetic Methods for Reservoir Monitoring with Emphasis on Carbon Capture, Utilization, and Storage

The Controlled-Source ElectroMagnetic (CSEM) method provides crucial information about reservoir fluids and their spatial distribution. Carbon dioxide (CO2) storage, enhanced oil recovery (EOR), geothermal exploration, and lithium exploration are ideal applications for the CSEM method. The versatility of CSEM permits its customization to specific reservoir objectives by selecting the appropriate components of a multi-component system. To effectively tailor the CSEM approach, it is essential to determine whether the primary target reservoir is resistive or conductive. This task is relatively straightforward in CO2 monitoring, where the injected fluid is resistive. However, for scenarios involving brine-saturated (water-wet) or oil-wet (carbon capture, utilization, and storage—CCUS) reservoirs, consideration must also be given to conductive reservoir components. The optimization of data acquisition before the survey involves analyzing target parameters and the sensitivity of multi-component CSEM. This optimization process typically includes on-site noise measurements and 3D anisotropic modeling. Based on our experience, subsequent surveys tend to proceed smoothly, yielding robust measurements that align with scientific objectives. Other critical aspects to be considered are using magnetotelluric (MT) measurements to define the overall background resistivities and integrating real-time quality assurance during data acquisition with 3D modeling. This integration allows the fine tuning of acquisition parameters such as acquisition time and necessary repeats. As a result, data can be examined in real-time to assess subsurface information content while the acquisition is ongoing. Consequently, high-quality data sets are usually obtained for subsequent processing and initial interpretation with minimal user intervention. The implementation of sensitivity analysis during the inversion process plays a pivotal role in ensuring that the acquired data accurately respond to the target reservoirs’ expected depth range. To elucidate these concepts, we present an illustrative example from a CO2 storage site in North Dakota, USA, wherein the long-offset transient electromagnetic method (LOTEM), a variation of the CSEM method, and the MT method were utilized. This example showcases how surface measurements attain appropriately upscaled log-scale sensitivity. Furthermore, the sensitivity of the CSEM and MT methods was examined in other case histories, where the target reservoirs exhibited conductive properties, such as those encountered in enhanced oil recovery (EOR), geothermal, and lithium exploration applications. The same equipment specifications were utilized for CSEM and MT surveys across all case studies.

Barajas-Olalde, César↗

Unified Nanotechnology Format: One Way to Store Them All

The domains of DNA and RNA nanotechnology are steadily gaining in popularity while proving their value with various successful results, including biosensing robots and drug delivery cages. Nowadays, the nanotechnology design pipeline usually relies on computer-based design (CAD) approaches to design and simulate the desired structure before the wet lab assembly. To aid with these tasks, various software tools exist and are often used in conjunction. However, their interoperability is hindered by a lack of a common file format that is fully descriptive of the many design paradigms. Therefore, in this paper, we propose a Unified Nanotechnology Format (UNF) designed specifically for the biomimetic nanotechnology field. UNF allows storage of both design and simulation data in a single file, including free-form and lattice-based DNA structures. By defining a logical and versatile format, we hope it will become a widely accepted and used file format for the nucleic acid nanotechnology community, facilitating the future work of researchers and software developers. Together with the format description and publicly available documentation, we provide a set of converters from existing file formats to simplify the transition. Finally, we present several use cases visualizing example structures stored in UNF, showcasing the various types of data UNF can handle.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Ferrocene Bis(Sulfonate) Salt as Redoxmer for Fast and Steady Redox Flow Desalination

Desalination is considered a promising solution to alleviate water shortages, yet current methods are often restricted, due to challenges like high energy consumption, significant cost, or limited desalination capacity. In this study, we present a novel approach of redox flow desalination (RFD) utilizing the highly aqueous-soluble and reversible redox-active compound, potassium 1,1'-bis(sulfonate) ferrocene (1,1'-FcDS). This water-soluble organic compound yielded stable and rapid desalination, sustaining extended operation without notable decay and achieving an impressive desalination rate of up to 457.5 mmol·h -1 ·m -2 and energy consumption as low as 40.2 kJ·mol NaCl -1 . Specifically, the RFD device effectively desalinated a 50 mM NaCl solution to potable standards within 6000 s using 1,1'-FcDS. It maintained an average energy consumption of 178.16 kJ·mol NaCl -1 and exhibited negligible deterioration in desalination rate, energy efficiency, and charge efficiency throughout a rigorous 12,000 s cycling test. Furthermore, the versatility of this method was demonstrated by effectively treating saline water with varying initial concentrations from 10 mM to 50 mM, showcasing its potential across a broad spectrum of applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hydrogen Production and Li-Ion Battery Performance with MoS2-SiNWs-SWNTs@ZnONPs Nanocomposites

This study explores the hydrogen generation potential via water-splitting reactions under UV-vis radiation by using a synergistic assembly of ZnO nanoparticles integrated with MoS2, single-walled carbon nanotubes (SWNTs), and crystalline silicon nanowires (SiNWs) to create the MoS2-SiNWs-SWNTs@ZnONPs nanocomposites. A comparative analysis of MoS2 synthesized through chemical and physical exfoliation methods revealed that the chemically exfoliated MoS2 exhibited superior performance, thereby being selected for all subsequent measurements. The nanostructured materials demonstrated exceptional surface characteristics, with specific surface areas exceeding 300 m2 g−1. Notably, the hydrogen production rate achieved by a composite comprising 5% MoS2, 1.7% SiNWs, and 13.3% SWNTs at an 80% ZnONPs base was approximately 3909 µmol h−1g−1 under 500 nm wavelength radiation, marking a significant improvement of over 40-fold relative to pristine ZnONPs. This enhancement underscores the remarkable photocatalytic efficiency of the composites, maintaining high hydrogen production rates above 1500 µmol h−1g−1 even under radiation wavelengths exceeding 600 nm. Furthermore, the potential of these composites for energy storage and conversion applications, specifically within rechargeable lithium-ion batteries, was investigated. Composites, similar to those utilized for hydrogen production but excluding ZnONPs to address its limited theoretical capacity and electrical conductivity, were developed. The focus was on utilizing MoS2, SiNWs, and SWNTs as anode materials for Li-ion batteries. This strategic combination significantly improved the electronic conductivity and mechanical stability of the composite. Specifically, the composite with 56% MoS2, 24% SiNWs, and 20% SWNTs offered remarkable cyclic performance with high specific capacity values, achieving a complete stability of 1000 mA h g−1 after 100 cycles at 1 A g−1. These results illuminate the dual utility of the composites, not only as innovative catalysts for hydrogen production but also as advanced materials for energy storage technologies, showcasing their potential in contributing to sustainable energy solutions.

Chemistry↗

Abstracts of the 2025 51st Annual NATAS Conference

The North American Thermal Analysis Society (NATAS) is pleased to announce its 51st Annual Conference, held jointly with the IX International Baekeland Symposium. This premier event unites scientists, practitioners, and students from academia, industry, and government to explore the forefront of materials science. The NATAS conference provides a dynamic forum for attendees to delve into the latest advancements in thermal analysis, rheology, and materials characterization. The technical program will highlight new developments in instrumentation and software, alongside practical applications across a wide range of industries. Concurrently, the Baekeland Symposium will showcase cutting-edge scientific, technical, and industrial innovations in the field of high-performance thermosetting polymers. The synergy of this joint meeting creates a unique platform for cross-disciplinary collaboration, fostering the exchange of novel ideas and sparking new research opportunities. Featuring technical presentations, poster sessions, and plenary lectures from renowned experts and emerging graduate students, the conference offers an ideal environment for networking and professional development. We invite you to join us to discover state-of-the-art techniques, discuss groundbreaking research, and connect with peers and leaders in the thermal and materials community.

batteries↗

Exploring the Feasibility and Performance of Perovskite/Antimony Selenide Four-Terminal Tandem Solar Cells

The tandem solar cell presents a potential solution to surpass the Shockley–Queisser limit observed in single-junction solar cells. However, creating a tandem device that is both cost-effective and highly efficient poses a significant challenge. In this study, we present proof of concept for a four-terminal (4T) tandem solar cell utilizing a wide bandgap (1.6–1.8 eV) perovskite top cell and a narrow bandgap (1.2 eV) antimony selenide (Sb 2 Se 3 ) bottom cell. Using a one-dimensional (1D) solar cell capacitance simulator (SCAPS), our calculations indicate the feasibility of this architecture, projecting a simulated device performance of 23% for the perovskite/Sb 2 Se 3 4T tandem device. To validate this, we fabricated two wide bandgap semitransparent perovskite cells with bandgaps of 1.6 eV and 1.77 eV, respectively. These were then mechanically stacked with a narrow bandgap antimony selenide (1.2 eV) to create a tandem structure, resulting in experimental efficiencies exceeding 15%. The obtained results demonstrate promising device performance, showcasing the potential of combining perovskite top cells with the emerging, earth-abundant antimony selenide thin film solar technology to enhance overall device efficiency.

14 SOLAR ENERGY↗

Resilience of Interdependent Water and Power Systems: A Literature Review and Conceptual Modeling Framework

As increasing pressures of population growth and climate change arise, water and power systems (WPS) are becoming increasingly interdependent. This interdependency has resulted in an increased potential for cascading failures, whereby the service interruption of one system can propagate to interdependent ones. This paper makes four contributions. First, we present an extensive literature review in the field of integrated water and power resilience, leveraging both institutional and technical literature research landscapes. We compare various modeling approaches used to model interdependent WPS and discuss the different metrics and definitions that are typically employed to quantify and define resilience. Relevant challenges and gaps related to modeling tools and metrics are also discussed, and appropriate recommendations are made. Second, the paper presents a visualization prototype for interdependent WPS to showcase water and power system interdependencies and reveal co-managed resilience strategies that can be used to improve resilience under different types of common threats. Third, we provide a conceptual decision support framework that simultaneously optimizes a portfolio of co-managed resilience strategies in the face of multiple, uncertain threats and addresses WPS interdependencies. Finally, we present future trends regarding digitalization, integrated planning, collaborative governance, and equity needs for building more resilient WPS.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Future Projections of Lifecycle Cost and Greenhouse Gas Emissions of Light-Duty Vehicles

Vehicles with electrified powertrains carry the promise of significant reductions in greenhouse gas (GHG) emissions from a lifecycle analysis (LCA) standpoint compared to conventional internal combustion engine (CICE) vehicles. However, trade-offs exist between different types of electrified powertrains in terms of cost, consumer acceptance, and GHG reduction efficacy for different operating conditions. The open-source tool CarGHG was developed with an aim to enable the exploration of a plethora of parametric study scenarios, including the cost of electrification technologies, different driving patterns and charging habits, and the cost and carbon intensity of electricity and fuel blends. This paper introduces the framework of CarGHG, then showcases total cost of ownership (TCO) and LCA GHG results for select models of light-duty vehicles. Another capability of CarGHG, which is the ability to estimate the performance of “virtual” vehicle models (perceived vehicle design specifications not yet on the market), is utilized to explore future scenarios of electrification and low-carbon fuel blends for Small Sports Utility Vehicles (SUVs), a popular light-duty vehicle segment in North America. With opportunities, but also uncertainties, in future scenarios, it is likely wise to continue pursuing multiple ways towards the reduction of LCA GHG.

Hamza, Karim↗

Optimized beam sculpting with generalized fringe-rate filters

We generalize the technique of fringe-rate filtering, whereby visibilities measured by a radio interferometer are re-weighted according to their temporal variation. As the Earth rotates, radio sources traverse through an interferometer’s fringe pattern at rates that depend on their position on the sky. Capitalizing on this geometric interpretation of fringe rates, we employ time-domain convolution kernels to enact fringe-rate filters that sculpt the effective primary beam of antennas in an interferometer. As we show, beam sculpting through fringe-rate filtering can be used to optimize measurements for a variety of applications, including mapmaking, minimizing polarization leakage, suppressing instrumental systematics, and enhancing the sensitivity of power-spectrum measurements. We show that fringe-rate filtering arises naturally in minimum variance treatments of many of these problems, enabling optimal visibility-based approaches to analyses of interferometric data that avoid systematics potentially introduced by traditional approaches such as imaging. Our techniques have recently been demonstrated in Ali et al., where new upper limits were placed on the 21 cm power spectrum from reionization, showcasing the ability of fringe-rate filtering to successfully boost sensitivity and reduce the impact of systematics in deep observations.

79 ASTRONOMY AND ASTROPHYSICS↗

Mesa isochrones and stellar tracks (mist). I. Solar-scaled models

This is the first of a series of papers presenting the Modules for Experiments in Stellar Astrophysics (MESA) Isochrones and Stellar Tracks (MIST) project, a new comprehensive set of stellar evolutionary tracks and isochrones computed using MESA, a state-of-the-art open-source 1D stellar evolution package. In this work, we present models with solar-scaled abundance ratios covering a wide range of ages (5⩽log(Age) [year]⩽10.3), masses (0.1⩽M/M{sub ⊙}⩽300), and metallicities (−2.0⩽[Z/H]⩽0.5). The models are self-consistently and continuously evolved from the pre-main sequence (PMS) to the end of hydrogen burning, the white dwarf cooling sequence, or the end of carbon burning, depending on the initial mass. We also provide a grid of models evolved from the PMS to the end of core helium burning for −4.0⩽[Z/H]<−2.0. We showcase extensive comparisons with observational constraints as well as with some of the most widely used existing models in the literature. The evolutionary tracks and isochrones can be downloaded from the project website at http://waps.cfa.harvard.edu/MIST/.

79 ASTRONOMY AND ASTROPHYSICS↗