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At least 1,243 records · Page 69

PRIMUS + DEEP2: Clustering of X-ray, radio, and IR-AGNs at z ∼ 0.7

We measure the clustering of X-ray, radio, and mid-IR-selected active galactic nuclei (AGNs) at 0.2<z<1.2 using multi-wavelength imaging and spectroscopic redshifts from the PRIMUS and DEEP2 redshift surveys, covering seven separate fields spanning ∼10 deg 2 . Using the cross-correlation of AGNs with dense galaxy samples, we measure the clustering scale length and slope, as well as the bias, of AGNs selected at different wavelengths. Similar to previous studies, we find that X-ray and radio AGNs are more clustered than mid-IR-selected AGNs. We further compare the clustering of each AGN sample with matched galaxy samples designed to have the same stellar mass, star-formation rate (SFR), and redshift distributions as the AGN host galaxies and find no significant differences between their clustering properties. The observed differences in the clustering of AGNs selected at different wavelengths can therefore be explained by the clustering differences of their host populations, which have different distributions in both stellar mass and SFR. Selection biases inherent in AGN selection therefore determine the clustering of observed AGN samples. We further find no significant difference between the clustering of obscured and unobscured AGNs, using IRAC or Wide-field Infrared Survey Explorer colors or X-ray hardness ratio.

79 ASTRONOMY AND ASTROPHYSICS↗

Cosmogenic Isotopes Unravel the Hydrochronology and Water Storage Dynamics of the Southern Sierra Critical Zone

One of the principal questions in hydrology is how and when water leaves the critical zone storage as either stream flow or evapotranspiration. We report on subsurface water storage and storage selection of the Southern Sierra Critical Zone Observatory (California, USA) within the age-ranked storage selection framework, constrained by a novel combination of cosmogenic radioactive and stable isotopes: tritium, sodium-22, sulfur-35, and oxygen-18. We found a significant positive correlation between tritium and stream flow rate and between sulfur-35 and stream flow rate, indicating that the age distribution of stream flow varies with stream flow rate. Storage selection functions that vary with stream flow rate are better able to reproduce tritium concentrations in stream flow than functions that are constant in time. For the Southern Sierra Critical Zone, there is a strong preference to discharge the oldest water in storage during dry conditions but only a weak preference for younger water during wet conditions. The preference of evapotranspiration for younger water, constrained by oxygen-18 in stream water, is essential to parameterize subsurface storage but needs to be confirmed by isotopic or other investigations of evapotranspiration. This is the first study to highlight how a combination of cosmogenic radioactive isotopes reveals the hydrochronology and water storage dynamics of catchments, constrains the subsurface architecture of the critical zone, and provides insight into landscape evolution.

54 ENVIRONMENTAL SCIENCES↗

Genomic variation across Chinook salmon populations reveals effects of a duplication on migration alleles and supports fine scale structure

Abstract The distribution of ecotypic variation in natural populations is influenced by neutral and adaptive evolutionary forces that are challenging to disentangle. This study provides a high‐resolution portrait of genomic variation in Chinook salmon ( Oncorhynchus tshawytscha ) with emphasis on a region of major effect for ecotypic variation in migration timing. With a filtered data set of ~13 million single nucleotide polymorphisms (SNPs) from low‐coverage whole genome resequencing of 53 populations (3566 barcoded individuals), we contrasted patterns of genomic structure within and among major lineages and examined the extent of a selective sweep at a major effect region underlying migration timing (GREB1L/ROCK1). Neutral variation provided support for fine‐scale structure of populations, while allele frequency variation in GREB1L/ROCK1 was highly correlated with mean return timing for early and late migrating populations within each of the lineages ( r 2 = .58–.95; p < .001). However, the extent of selection within the genomic region controlling migration timing was much narrower in one lineage (interior stream‐type) compared to the other two major lineages, which corresponded to the breadth of phenotypic variation in migration timing observed among lineages. Evidence of a duplicated block within GREB1L/ROCK1 may be responsible for reduced recombination in this portion of the genome and contributes to phenotypic variation within and across lineages. Lastly, SNP positions across GREB1L/ROCK1 were assessed for their utility in discriminating migration timing among lineages, and we recommend multiple markers nearest the duplication to provide highest accuracy in conservation applications such as those that aim to protect early migrating Chinook salmon. These results highlight the need to investigate variation throughout the genome and the effects of structural variants on ecologically relevant phenotypic variation in natural species.

Horn, Rebekah L.↗

Transition Analysis for Isolated Trips on BOLT-II Wind-Tunnel and Flight Configuration

The BOLT-II configuration designed for an upcoming flight experiment exemplifies the complexities of hypersonic boundary layer transition in the presence of multiple and potentially interacting instability mechanisms. The present paper is related to the NASA-led roughness experiment on the secondary side of the BOLT-II configuration. First, computations are performed to aid mean-flow based correlations for the transition measurements acquired during an experimental campaign in the Ludwieg Tube facility at the United States Air Force Academy. To that end, both laminar and turbulent flow computations are performed for selected conditions of the experiment with a 1:3 scale model of the slightly shorter BOLT configuration. The variation in well-known correlation parameters for transition due to isolated roughness elements with respect to element position, height, and flow Reynolds number is delineated. Furthermore, the wake instability theory is used to examine the amplification of unstable disturbances behind the centerline trip at the design conditions of the BOLT-II flight experiment and for its dynamically scaled version on the 1:3 scale model of the wind tunnel experiment. To our knowledge, this study represents the first analysis of the wake instabilities in the presence of a prominent entropy layer outside the boundary layer. At the nominal flight design condition of Re ∞ ) = 5.44 and Re ∞ = 2.5 x 10 6 /m, a diamond planform (“pizza-box”) trip with k/δ = 0.70 and planform-halfwidth-to-height ratio of b/k = 3.0 at X/L = 0.254 induces a strong distortion of the boundary-layer flow in the vicinity of the symmetry plane, such that the wake structure includes a centerline streak produced by the flow retardation behind the trip along with multiple additional, prominent vorticity structures representing the necklace vortex system. Stability results reveal that each of these streaks can support a strong amplification of wake instabilities within a frequency band of 95 kHz–255 kHz, with a peak N-factor of greater than 15 beyond X/L ≈ 0.42. The dynamically scaled wind tunnel configuration with Re ∞ = 20.25 x 10 6 /m is also found to support N > 15 at similar axial stations.

BOLT↗

Transition Analysis for Isolated Trips on BOLT-II Wind-Tunnel and Flight Configuration

The BOLT-II configuration designed for an upcoming flight experiment exemplifies the complexities of hypersonic boundary layer transition in the presence of multiple and potentially interacting instability mechanisms. The present paper is related to the NASA-led roughness experiment on the secondary side of the BOLT-II configuration. First, computations are performed to aid mean-flow based correlations for the transition measurements acquired during an experimental campaign in the Ludwieg Tube facility at the United States Air Force Academy. To that end, both laminar and turbulent flow computations are performed for selected conditions of the experiment with a 1:3 scale model of the slightly shorter BOLT configuration. The variation in well-known correlation parameters for transition due to isolated roughness elements with respect to element position, height, and flow Reynolds number is delineated. Furthermore, the wake instability theory is used to examine the amplification of unstable disturbances behind the centerline trip at the design conditions of the BOLT-II flight experiment and for its dynamically scaled version on the 1:3 scale model of the wind tunnel experiment. To our knowledge, this study represents the first analysis of the wake instabilities in the presence of a prominent entropy layer outside the boundary layer. At the nominal flight design condition of Re ∞ ) = 5.44 and Re ∞ = 2.5 x 10 6 /m, a diamond planform (“pizza-box”) trip with k/δ = 0.70 and planform-halfwidth-to-height ratio of b/k = 3.0 at X/L = 0.254 induces a strong distortion of the boundary-layer flow in the vicinity of the symmetry plane, such that the wake structure includes a centerline streak produced by the flow retardation behind the trip along with multiple additional, prominent vorticity structures representing the necklace vortex system. Stability results reveal that each of these streaks can support a strong amplification of wake instabilities within a frequency band of 95 kHz–255 kHz, with a peak N-factor of greater than 15 beyond X/L ≈ 0.42. The dynamically scaled wind tunnel configuration with Re ∞ = 20.25 x 10 6 /m is also found to support N > 15 at similar axial stations.

BOLT↗

Evidence of a large-scale positive rotation–metallicity correlation in the Galactic thick disc

ABSTRACT This study is based on high quality astrometric and spectroscopic data from the most recent releases by Gaia and APOGEE. We select $58\, 882$ thin and thick disc red giants in the Galactocentric (cylindrical) distance range 5 < R < 13 kpc and within |$z$| < 3 kpc, for which full chemo-kinematical information is available. Radial chemical gradients, $\partial \rm {[M/H]} / \partial \rm {R}$, and rotational velocity–metallicity correlations, $\partial V_\phi / \partial \rm {[M/H]}$, are re-derived firmly uncovering that the thick disc velocity–metallicity correlation maintains its positiveness over the 8 kpc range explored. This observational result is important as it sets experimental constraints on recent theoretical studies on the formation and evolution of the Milky Way disc and on cosmological models of Galaxy formation.

Re Fiorentin, Paola↗

Detecting Arsenic Contamination Using Satellite Imagery and Machine Learning

Arsenic, a potent carcinogen and neurotoxin, affects over 200 million people globally. Current detection methods are laborious, expensive, and unscalable, being difficult to implement in developing regions and during crises such as COVID-19. This study attempts to determine if a relationship exists between soil’s hyperspectral data and arsenic concentration using NASA’s Hyperion satellite. It is the first arsenic study to use satellite-based hyperspectral data and apply a classification approach. Four regression machine learning models are tested to determine this correlation in soil with bare land cover. Raw data are converted to reflectance, problematic atmospheric influences are removed, characteristic wavelengths are selected, and four noise reduction algorithms are tested. The combination of data augmentation, Genetic Algorithm, Second Derivative Transformation, and Random Forest regression (R 2 =0.840 and normalized root mean squared error (re-scaled to [0,1]) = 0.122) shows strong correlation, performing better than past models despite using noisier satellite data (versus lab-processed samples). Three binary classification machine learning models are then applied to identify high-risk shrub-covered regions in ten U.S. states, achieving strong accuracy (=0.693) and F1-score (=0.728). Overall, these results suggest that such a methodology is practical and can provide a sustainable alternative to arsenic contamination detection.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

Development and Validation of Sensorimotor Assessment Tasks Using Spaceflight Analogs

INTRODUCTION Exploration class missions will require a new level of crew autonomy to self-assess and treat their sensorimotor dysfunction around periods of gravitational transition, where sensorimotor disturbances are at their highest. There is a need to define sensorimotor assessment thresholds that indicate when performance in early extravehicular activities (EVAs) might be impacted or unsafe. The purpose of this study was to develop and validate a set of assessment tasks using sensorimotor spaceflight analogs including the Sensorimotor Disorientation Analog (SDA) and +3G x sustained centrifugation. METHODS For the SDA, forty-one healthy non-astronaut subjects (21 males, 20 females; Mean ± SD, Age: 34.0 ± 7.8 years) volunteered to participate in this study. Subjects attended two testing sessions: 1) familiarization to the tasks and baseline data collection, and 2) tasks completed under two levels of sensorimotor disorientation. Subjects performed a series of seven sensorimotor assessment tasks followed by two operationally relevant EVA analog tasks. The sensorimotor assessments tasks, ordered from least to most provocative of the sensorimotor system, included: postural stability, step test, prone/supine recovery from fall (RFF), four-square-step-test, obstacle negotiation with turns (OTT), kneel-and-reach, and augmented reality full-body coordination. The operational analog tasks included a top-hatch capsule egress and a 5-minute EVA traversal. Disorientation was applied via the SDA which utilized galvanic vestibular stimulation and weighted trunk, wrists, and ankles to target the vestibular and proprioceptive systems such that performance while wearing the SDA mimicked astronaut postflight performance at R+0 and R+1. Sixteen healthy non-astronaut subjects (10 males, 6 females; Age: 35.0 ± 9.5 years) completed +3G x 60-minute sustained centrifugation as an established spaceflight analog replicating the vestibular disruptions seen postflight. Subjects completed a pre-session which included familiarization to the tasks and a 5-minute centrifuge spin. The data collection session included, in order, a baseline data collection, 60-minute centrifuge spin, immediate post-centrifuge data collection, 45-minute seated recovery, and a final data collection. The same assessment and operational analog tasks were conducted as described above. RESULTS Pearsons’ correlation r-values were calculated between assessment and operational analog tasks. The two assessment tasks with the strongest correlations to the operational analog tasks were the RFF (SDA: r≥ 0.57, Centrifuge: r ≥0.55) and OTT (SDA: r≥ 0.66, Centrifuge: r ≥ 0.49). For brevity, repeated measures ANOVA with follow-up paired t-tests are discussed for these two assessment tasks. The SDA found significant differences between all three levels of disorientation for both RFF and OTT (p < 0.001). Significant differences were also found between baseline and immediate post centrifuge testing for both the RFF (p≤ 0.011) and OTT (p = 0.001). Additional results are forthcoming for both disorientation paradigms. DISCUSSION These validation studies provide evidence for down-selection of the assessment tasks that were able to distinguish between levels of sensorimotor disorientation and correlate to performance in operationally relevant tasks for use in upcoming Artemis missions.

S C Moudy↗

Remote sensing study of land use and sedimentation in the Ross Barnett Reservoir, Jackson, Mississippi area

This multi-year study is aimed at focusing on the recognition of sediment and other affluents in a selected area of the Ross Barnett Reservoir. The principle objectives are the determination of land use types, effect of land use on erosion, and the correlation of sediment with land use in the area. The I2S multi-band imagery was employed in conjunction with ground truth data for both water and land use studies. The selected test site contains approximately forty square miles including forest, open land, and water in addition to residential and recreational areas.

Mealor, W. T., Jr.↗

Quantification of electron correlation for approximate quantum calculations

State-of-the-art many-body wave function techniques rely on heuristics to achieve high accuracy at an attainable computational cost to solve the many-body Schrödinger equation. By far, the most common property used to assess accuracy has been the total energy; however, total energies do not give a complete picture of electron correlation. In this work, we assess the von Neumann entropy of the one-particle reduced density matrix (1-RDM) to compare selected configuration interaction (CI), coupled cluster, variational Monte Carlo, and fixed-node diffusion Monte Carlo for benchmark hydrogen chains. A new algorithm, the circle reject method, is presented, which improves the efficiency of evaluating the von Neumann entropy using quantum Monte Carlo by several orders of magnitude. The von Neumann entropy of the 1-RDM and the eigenvalues of the 1-RDM are shown to distinguish between the dynamic correlation introduced by the Jastrow and the static correlation introduced by determinants with large weights, confirming some of the lore in the field concerning the difference between the selected CI and Slater–Jastrow wave functions.

Chemistry↗

The selective pressures on the microbial community in a metal-contaminated aquifer

Abstract In many environments, toxic compounds restrict which microorganisms persist. However, in complex mixtures of inhibitory compounds, it is challenging to determine which specific compounds cause changes in abundance and prevent some microorganisms from growing. We focused on a contaminated aquifer in Oak Ridge, Tennessee, USA that has large gradients of pH and widely varying concentrations of uranium, nitrate, and many other inorganic ions. In the most contaminated wells, the microbial community is enriched in the Rhodanobacter genus. Rhodanobacter abundance is positively correlated with low pH and high concentrations of uranium and 13 other ions and we sought to determine which of these ions are selective pressures that favor the growth of Rhodanobacter over other taxa. Of these ions, low pH and high UO22+, Mn2+, Al3+, Cd2+, Zn2+, Co2+, and Ni2+ are both (a) selectively inhibitory of a Pseudomonas isolate from an uncontaminated well vs. a Rhodanobacter isolate from a contaminated well, and (b) reach toxic concentrations (for the Pseudomonas isolate) in the Rhodanobacter-dominated wells. We used mixtures of ions to simulate the groundwater conditions in the most contaminated wells and verified that few isolates aside from Rhodanobacter can tolerate these eight ions. These results clarify which ions are likely causal factors that impact the microbial community at this field site and are not merely correlated with taxonomic shifts. Furthermore, our general high-throughput approach can be applied to other environments, isolates, and conditions to systematically help identify selective pressures on microbial communities.

59 BASIC BIOLOGICAL SCIENCES↗

SU-E-T-654: Quantifying Plan Quality Can Effectively Distinguish Between Competing Equivocal IMRT Prostate Plans

Purpose: The purpose of this study was to create a prostate IMRT plan quality index (PQI) that may be used to quantitatively compare competing plans using a methodology that mimics physician preference. This methodology allows planners to choose between plans with equivocal characteristics, prior to physician scrutiny. Methods: An observer study was conducted to gather data from 3 radiation oncology physicians who ranked a set of 20 patients (each with 5 plans). The rankings were used to optimize a PQI that combined weighted portions of the rectum, bladder, and planning target volume DVHs, such that the relative PQI mimicked physician rankings as best as possible. Once optimized, a test study assessed the PQI by comparison to physician rankings in a new set of 25 patients (each with 4 plans). The physician group in the test study included 6 physicians, 5 of whom were not included in the modeling study. PQI scores were evaluated against the physicians’ rank list using Spearman rank correlation. Results: The optimized plan quality index combined the following DVH features: high dose regions above 40Gy/60Gy (rectum/bladder), organ weightings, and PTV shoulder coverage. Mean correlation of the PQI vs. physicians’ rankings in the modeling study was 0.507 (range: 0.345–0.706). By comparison, the mean correlation between physicians was 0.301 (range: 0.242–0.334). The mean correlation of the PQI vs. physician rankings in test study was 0.726 (range: 0.416–0.936), indicating robustness of the PQI by virtue of producing similar results to the modeling study. Intra-physician correlation was 0.564 (range: 0.398–0.689). Conclusion: The correlation coefficients of the PQI vs. physicians were similar to the correlation coefficients of the physicians with each other, implying that the PQI developed in this work shows promise in reflecting physician clinical preference when selecting between competing, dosimetrically equivocal plans.

61 RADIATION PROTECTION AND DOSIMETRY↗

DBD plasma-assisted ethanol steam reforming for green H 2 production: Process optimization through response surface methodology (RSM)

Herein this work investigates ethanol steam reforming (ESR) to produce hydrogen (H 2 ) in a dielectric barrier discharge (DBD) plasma reactor. A five-level, three-factor experiment design was performed using a response surface methodology (RSM) to evaluate the combined effects of the three process parameters, including discharge power, total flow rate, and ethanol-to-water (EtOH/H 2 O) molar ratio on the plasma-assisted ESR reaction. Quadratic regression models were employed in RSM to fit the experimental results and present the correlation between process parameters and targeted responses (EtOH conversion, H 2 yield, H 2 selectivity, and specific energy requirement (SER) for H 2 production). The results suggested that the EtOH/H 2 O molar ratio is considered to have the most significant effect on the EtOH conversion and H 2 , H 2 selectivity, while the total flow rate is the most significant parameter determining SER for H 2 production. Process optimization demonstrated the optimal process conditions, including a discharge power of 55.9 W, a total flow rate of 26.7 ml/min, and an EtOH/H 2 O molar ratio equal to 0.34. A validation test was performed and confirmed the feasibility of the optimization process.

08 HYDROGEN↗

Rapid Coal-Ash Characterization using Geophysical Methods & Machine Learning

Coal combustion products (CCP) are challenging to delineate in heterogeneous field settings. Conventional methods (test pits, coring, and laboratory analyses) are labor-intensive, slow, invasive, and provide sparse spatial coverage. This study evaluates whether rapid non-invasive geophysical screening methods—induced polarization (IP), magnetic susceptibility, and nuclear magnetic resonance (NMR) —combined with surface colorimetry (RGB_24), can discriminate CCP-soil mixtures and provide reliable estimates of CCP content. Laboratory measurements were collected on five CCP-soil mixtures (series) and modeled using (i) a linear baseline, (ii) a calibrated non-linear (power-mean) model, and (iii) a machine-learning (ML) Random Forest approach, with validation via leave-one-series-out and site-specific tests. Across the five series, individual signals—particularly IP and magnetic susceptibility—were strongly predictive of ash content but were consistently outperformed by combined models. The pooled calibrated non-linear and ML models captured the observed non-linearity and achieved high accuracy and precision, improving on linear fits. Colorimetry showed the weakest direct relationship with ash content for the tested samples but improved performance when included in multi-signal models. At pre-selected 3.5% decision threshold, calibrated and ML approaches yielded near-perfect classification (Matthews correlation coefficient ˜ 1), suggesting strong practical operability for field screening. Additionally, field-analog tests highlighted the role of endmembers—accuracy declined without access to end-member measurements but was largely recovered by collecting a minimal labeled pair for local recalibration. With end members, accuracy remained high. Globally trained models performed well on three operational unknowns; however, series-specific refits provided the most accurate predictions. Overall, these results highlight the potential of combining rapid geophysics and minimal local calibration for improved coal-ash delineation.

Peshtani, Klaudio↗

The cosmic web of X-ray active galactic nuclei seen through the eROSITA Final Equatorial Depth Survey (eFEDS)

Which galaxies in the general population turn into active galactic nuclei (AGNs) is a keystone of galaxy formation and evolution. Thanks to SRG/eROSITA’s contiguous 140 square degree pilot survey field, we constructed a large, complete, and unbiased soft X-ray flux-limited (FX > 6.5 × 10 -15 erg s -1 cm -2 ) AGN sample at low redshift, 0.05 < z < 0.55. Two summary statistics, the clustering using spectra from SDSS-V and galaxy-galaxy lensing with imaging from HSC, are measured and interpreted with halo occupation distribution and abundance matching models. Both models successfully account for the observations. We obtain an exceptionally complete view of the AGN halo occupation distribution. The population of AGNs is broadly distributed among halos with a mean mass of 3.9 -2.4 +2.0 × 10 12 M ⊙ . This corresponds to a large-scale halo bias of b(z = 0.34) = 0.99 -0.10 +0.08 . The central occupation has a large transition parameter, σ log 10 (M) = 1.28 ± 0.2. The satellite occupation distribution is characterized by a shallow slope, α sat = 0.73 ± 0.38. We find that AGNs in satellites are rare, with f sat < 20%. Most soft X-ray-selected AGNs are hosted by central galaxies in their dark matter halo. A weak correlation between soft X-ray luminosity and large-scale halo bias is confirmed (3.3σ). We discuss the implications of environmental-dependent AGN triggering. This study paves the way toward fully charting, in the coming decade, the coevolution of X-ray AGNs, their host galaxies, and dark matter halos by combining eROSITA with SDSS-V, 4MOST, DESI, LSST, and Euclid data.

79 ASTRONOMY AND ASTROPHYSICS↗

Spin wave and spin flip in hexagonal LuMnO 3 single crystal

Manipulation and control of spin wave and spin flip are crucial for future developments of magnonic and spintronic devices. We present that the spin wave in hexagonal LuMnO 3 single crystal can be selectively excited with laser polarization perpendicular to the c -axis of hexagonal LuMnO 3 and photon energy ~1.8 eV. The selective excitation of spin wave also suggests that the spin flip can be selectively controlled in hexagonal manganites. Here, a microscopic model of the spin wave generation correlated with the four-spin-flip in hexagonal manganites is suggested to account for the line-shape of the observed spin wave.

36 MATERIALS SCIENCE↗

Superlattice reflection signatures of the insulator–metal transition in V 3 O 5 thin films

Nanoelectronic systems that are inspired by the brain are increasingly looking to insulator–metal transition (IMT) materials as they can mimic the response characteristics of neurons to temperature changes so that these can be used in robotic and computational applications. V 3 O 5 has an insulator–metal transition at ∼430 or ∼80 K higher than VO 2 and provides a unique high-temperature opportunity for these types of applications. Here, in this work, we track the structural evolution of V 3 O 5 thin films across the IMT through conventional selected-area electron diffraction (SAED) and four-dimensional scanning TEM (4D-STEM), correlated with temperature-dependent resistance measurements. SAED patterns show reversible evidence of superlattice reflections associated with the IMT—present below T IMT and absent above it—consistent with the accompanying drop in resistance. At room temperature, nanobeam electron diffraction patterns further reveal three local configurations: (i) type I regions with clean patterns lacking superlattice reflections and spot splitting; (ii) type II regions exhibiting rows of superlattice reflections and split spots indicative of crystallographic variants; and (iii) type III regions with negligible superlattice reflections but larger spot splitting suggestive of overlapping domains of insulating and conducting phases likely driven by local lattice distortions. Upon heating, the superlattice reflections disappear between 413 and 453 K, concurrent with the resistance drop at T IMT , consistent with the emergence of a conducting phase. The overall diffraction geometry remains essentially unchanged up to 573 K, implying that relative domain orientations persist through the transition. These observations reveal nanoscale structural heterogeneity in V 3 O 5 thin films across the IMT and inform operation in regimes where mixed-phase textures are expected. A plausible indexing framework rationalizing the observed geometries is presented in the Discussion section, alongside its limitations and alternative interpretations.

25 ENERGY STORAGE↗

Unexpected Allosteric Network Contributes to LRH-1 Co-regulator Selectivity

Phospholipids (PLs) are unusual signaling hormones sensed by the nuclear receptor liver receptor homolog-1 (LRH-1), which has evolved a novel allosteric pathway to support appropriate interaction with co-regulators depending on ligand status. LRH-1 plays an important role in controlling lipid and cholesterol homeostasis and is a potential target for the treatment of metabolic and neoplastic diseases. Although the prospect of modulating LRH-1 via small molecules is exciting, the molecular mechanism linking PL structure to transcriptional co-regulator preference is unknown. Previous studies showed that binding to an activating PL ligand, such as dilauroylphosphatidylcholine, favors LRH-1's interaction with transcriptional co-activators to up-regulate gene expression. Both crystallographic and solution-based structural studies showed that dilauroylphosphatidylcholine binding drives unanticipated structural fluctuations outside of the canonical activation surface in an alternate activation function (AF) region, encompassing the β-sheet-H6 region of the protein. However, the mechanism by which dynamics in the alternate AF influences co-regulator selectivity remains elusive. In this work, we pair x-ray crystallography with molecular modeling to identify an unexpected allosteric network that traverses the protein ligand binding pocket and links these two elements to dictate selectivity. We show that communication between the alternate AF region and classical AF2 is correlated with the strength of the co-regulator interaction. This work offers the first glimpse into the conformational dynamics that drive this unusual PL-mediated nuclear hormone receptor activation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗