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At least 253 records · Page 14

Structural and dynamic mechanisms of GABA A receptor modulators with opposing activities

γ-Aminobutyric acid type A (GABA A ) receptors are pentameric ligand-gated ion channels abundant in the central nervous system and are prolific drug targets for treating anxiety, sleep disorders and epilepsy. Diverse small molecules exert a spectrum of effects on γ-aminobutyric acid type A (GABA A ) receptors by acting at the classical benzodiazepine site. They can potentiate the response to GABA, attenuate channel activity, or counteract modulation by other ligands. Structural mechanisms underlying the actions of these drugs are not fully understood. Here we present two high-resolution structures of GABA A receptors in complex with zolpidem, a positive allosteric modulator and heavily prescribed hypnotic, and DMCM, a negative allosteric modulator with convulsant and anxiogenic properties. These two drugs share the extracellular benzodiazepine site at the α/γ subunit interface and two transmembrane sites at β/α interfaces. Structural analyses reveal a basis for the subtype selectivity of zolpidem that underlies its clinical success. Molecular dynamics simulations provide insight into how DMCM switches from a negative to a positive modulator as a function of binding site occupancy. Together, these findings expand our understanding of how GABA A receptor allosteric modulators acting through a common site can have diverging activities.

59 BASIC BIOLOGICAL SCIENCES↗

Monitoring physical and chemical parameters of Delaware Bay waters with an ERTS-1 data collection platform

The author has identified the following significant results. Results of the analysis of data collected during the summer of 1974 demonstrate that the ERTS Data Collection Platform (DCP) is quite responsive to changing water parameters and that this information can be successfully transmitted under all weather conditions. The monitoring of on-site probe outputs reveals a rapid response to changing water temperature, salinity, and turbidity conditions on incoming tides as the tidal salt wedge passes the probe location. The changes in water properties were corroborated by simultaneously sampling the water for subsequent laboratory analysis. Fluctuations observed in the values of salinity, conductivity, temperature and water depth over short time intervals were extremely small. Due to the nature of the probe, 10% to 20% fluctuations were observed in the turbidity values. The use of the average of the values observed during an overpass provided acceptable results. Good quality data was obtained from the satellite on each overpass regardless of weather conditions. Continued use of the DCP will help provide an indication of the accuracy of the probes and transmission system during long term use.

Klemas, V.↗

Activation of the plant mevalonate pathway by extracellular ATP

The mevalonate pathway plays a critical role in multiple cellular processes in both animals and plants. In plants, the products of this pathway impact growth and development, as well as the response to environmental stress. A forward genetic screen of Arabidopsis thaliana using Ca 2+ -imaging identified mevalonate kinase (MVK) as a critical component of plant purinergic signaling. MVK interacts directly with the plant extracellular ATP (eATP) receptor P2K1 and is phosphorylated by P2K1 in response to eATP. Mutation of P2K1-mediated phosphorylation sites in MVK eliminates the ATP-induced cytoplasmic calcium response, MVK enzymatic activity, and suppresses pathogen defense. The data demonstrate that the plasma membrane associated P2K1 directly impacts plant cellular metabolism by phosphorylation of MVK, a key enzyme in the mevalonate pathway. The results underline the importance of purinergic signaling in plants and the ability of eATP to influence the activity of a key metabolite pathway with global effects on plant metabolism.

59 BASIC BIOLOGICAL SCIENCES↗

Lime slurry treatment of soils developing on abandoned coal mine spoil: Linking contaminant transport from the micrometer to pedon-scale

Historical and abandoned coal mine spoil continues to generate acid- and metal(loid)-rich porewaters and represents a geographically large and diffuse non-point source of contamination to local watersheds. A potentially inexpensive approach to treat these materials and soils developing on them is through the application of lime slurries, to neutralize acidity and encourage the (co)precipitation of metal(loids) with Fe(III)-(oxy)hydroxides, and potentially other metal-oxides and/or Ca-bearing phases. Here, the efficacy of this approach was evaluated through parallel field application and laboratory-based flow-through column experiments. The field site is Huff Run sub-watershed 25 located in Tuscarawas County, Ohio and was chosen in part because it was previously classified as one of the most highly AMD-impacted sub-watersheds in the region. Two locations with historical spoil were chosen and suction lysimeters were installed at 25 and 75 cm depth to monitor porewater composition on two sides at the base of each pile. Half of each slope received seven lime slurry treatments from June through October of 2017. A suite of aqueous (ICP-OES, IC, and TOC-L) and solid phase geochemical and mineralogical approaches (quantitative SEM-EDS and synchrotron μ-XRF) were used to determine how composition, texture, morphology, and spatial distribution of mineral coatings differ in pre- and post-lime treated soils, and how that impacts the distribution and transport of trace metal(loid)s. Mine spoil porewater at site 1 was slightly less alkaline (pH ranging from 7.04 to 7.37) than at site 2 (ranging from 7.55 to 7.71), and average electrical conductivity values at site 1 (316–405 μS cm —1 ) were slightly lower than at site 2 (358–464 μS cm —1 ), although differences between the sites were not significant. Porewater pH and electrical conductivity in all lysimeters decreased over the course of the field season but there was no obvious response to lime treatment at either site or any depth. At site 1, both treatment and depth were significant factors affecting Ca, K, Ni, SO 4 2— , and DOC concentrations while only treatment effects were significant for dissolved Al and Cu (p < 0.05). For all soils, there were no trends in metal concentration observed over time although DOC and SO 4 2— decreased over the field season. Pedon-scale changes in metal porewater concentrations in response to treatment were linked to micrometer-scale changes in mineral surface coatings; specifically, higher concentrations of Ca, Fe, Mn, and Zn were observed in the coatings and no changes were observed in Fe redox speciation, whereas total S decreased likely due to oxidation of S in coal fragments. In contrast to the field experiment, the column experiments exhibited a much greater response in effluent composition with respect to lime treatment. The untreated columns had approximately an order of magnitude more H + leached over the course of the experiment (p < 0.001) and resulted in greater Ca, Al, Cu, and DIC leached and less Mn, Zn, and SO 4 2— . Soils treated with the lime slurry in the column experiments exhibited larger and thicker secondary Fe-coatings, including the addition of Fe-sulfates. Despite clear trends in the laboratory-based column experiment where the lime-to-soil ratio was higher, the effects were either muted or undetected in the field pilot project, suggesting that a higher application rate of lime in the field is needed to achieve a similar effect. This work provides evidence that a less alkaline lime slurry could be a practical and inexpensive method of treating coal mine spoil-impacted soils and represents an important step in linking laboratory-based remediation studies to implemented field-based studies.

58 GEOSCIENCES↗

Revealing the structure of a catalytic combustion active-site ensemble combining uniform nanocrystal catalysts and theory insights

Supported metal catalysts are extensively used in industrial and environmental applications. To improve their performance, it is crucial to identify the most active sites. This identification is, however, made challenging by the presence of a large number of potential surface structures that complicate such an assignment. Often, the active site is formed by an ensemble of atoms, thus introducing further complications in its identification. Being able to produce uniform structures and identify the ones that are responsible for the catalyst performance is a crucial goal. Here, we utilize a combination of uniform Pd/Pt nanocrystal catalysts and theory to reveal the catalytic active-site ensemble in highly active propene combustion materials. Using colloidal chemistry to exquisitely control nanoparticle size, we find that intrinsic rates for propene combustion in the presence of water increase monotonically with particle size on Pt-rich catalysts, suggesting that the reaction is structure dependent. We also reveal that water has a near-zero or mildly positive reaction rate order over Pd/Pt catalysts. Theory insights allow us to determine that the interaction of water with extended terraces present in large particles leads to the formation of step sites on metallic surfaces. These specific step-edge sites are responsible for the efficient combustion of propene at low temperature. This work reveals an elusive geometric ensemble, thus clearly identifying the active site in alkene combustion catalysts. These insights demonstrate how the combination of uniform catalysts and theory can provide a much deeper understanding of active-site geometry for many applications

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Saccharomyces cerevisiae gene expression changes during rotating wall vessel suspension culture

This study utilizes Saccharomyces cerevisiae to study genetic responses to suspension culture. The suspension culture system used in this study is the high-aspect-ratio vessel, one type of the rotating wall vessel, that provides a high rate of gas exchange necessary for rapidly dividing cells. Cells were grown in the high-aspect-ratio vessel, and DNA microarray and metabolic analyses were used to determine the resulting changes in yeast gene expression. A significant number of genes were found to be up- or downregulated by at least twofold as a result of rotational growth. By using Gibbs promoter alignment, clusters of genes were examined for promoter elements mediating these genetic changes. Candidate binding motifs similar to the Rap1p binding site and the stress-responsive element were identified in the promoter regions of differentially regulated genes. This study shows that, as in higher order organisms, S. cerevisiae changes gene expression in response to rotational culture and also provides clues for investigations into the signaling pathways involved in gravitational response.

Non-NASA Center↗

Proximal ecological effects of the 1980 eruptions of Mount St. Helens

The diversity of ecosystems and volcanic processes involved in the 1980 eruptions of Mount St. Helens, southwest Washington, provide an excellent setting for examining effects of volcanic events on ecosystems. These eruptions included a lateral blast, debris avalanche, mudflows, pyroclastic flows, and airfall tephra. Affected ecosystems within 30 km of the vent were lakes, streams, upland and riparian forest, and meadows. Ecological disturbances imposed by the Mount St. Helens events were predominantly physical, rather than climatic or chemical which are the dominant classes of disturbances considered in analysis of global catastrophes. Analysis of ecosystem response to disturbance should be based on consideration of composition and structure of the predisturbance system in terms that represent potential survivability of organisms, mechanisms in the primary disturbance, initial survivors, secondary disturbances arising from the primary disturbance and the biological responses to secondary disturbances, invasion of the site by new propagules, interactions among secondary disturbance processes and surviving and invading organisms. Predicting ecosystem response to disturbance is enchanced by considering the mechanisms of disturbance rather than type of disturbance. In the 1980 Mount St. Helens events, the disturbance types, involved primarily the mechanisms of sedimentation, heating, and shear stress. Each disturbance type involved one or more mechanisms. Ecosystem response varied greatly across the landscape. Analysis of ecosystem response to disturbance, regardless of type, should include detailed consideration of the properties of individual species, primary and secondary disturbance mechanisms, and their distributions across landscapes.

Swanson, F. J.↗

Oak Ridge Response to Versatile Test Reactor Environmental Impact Statement Data Request

The Versatile Test Reactor (VTR) is a fast-spectrum test reactor being developed in the United States under the direction of the US Department of Energy Office of Nuclear Energy (DOE-NE). The VTR mission is to enable accelerated testing of advanced reactor fuels and materials required for advanced reactor technologies. The conceptual design of the 300 MWth sodium-cooled metallic-fueled pool-type fast reactor has been led by the US National Laboratories in collaboration with General Electric–Hitachi and Bechtel National, Inc. In support of the VTR project, DOE issued a Notice of Intent (NOI) in the Federal Register on August 5, 2019, announcing the intent to prepare an Environmental Impact Statement (EIS) in accordance with the National Environmental Policy Act (NEPA) and its implementing regulations. The EIS will evaluate alternatives for a versatile reactor–based fast-neutron source facility and associated facilities for the preparation, irradiation, and post-irradiation examination (PIE) of test/experimental fuels and materials. Specifically, the NOI identified two siting alternatives for the VTR reactor facility: Idaho National Laboratory (INL) or Oak Ridge National Laboratory (ORNL). In addition, the NOI also specified two siting alternatives for VTR fuel fabrication: INL and the Savannah River Site (SRS). This report provides information in response to data requests made to ORNL to fill in site-specific knowledge gaps to develop a high-quality EIS. The responses provided are not required to provide full details in every aspect; instead, they adequately bound possible environmental impacts or provide sufficient information to adequately assess likely environmental impacts. This work is being performed under a subcontract from INL to ORNL using DOE-NE funds and is directed by DOE-NE and DOE-ID. Leidos has been contracted by DOE-NE to write the VTR EIS, so most data requests have come from Leidos but were often routed through INL or DOE-ID. DOE-ID is overseeing the NEPA and EIS processes for the VTR project. Leidos will use the information provided in this report to inform the VTR EIS and will also cite this document to establish a clear, publicly available source of the information. Section 2 of this report briefly describes the proposed ORNL VTR Alternative and illustrates the location of the proposed site for the ORNL VTR Alternative. Sections 3 through 7 provide direct responses to data requests received by ORNL. These sections use a tabular format in which data requests are divided into separate items to be addressed; the items are numbered, the data requests are restated with more topical information included, and then the responses are provided. Initial data requests and follow-on requests for additional information (RAIs) are combined under the original data request fields. Finally, Section 8 presents summarized conclusions and describes future work.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Using Ground Targets to Validate S-NPP VIIRS Day-Night Band Calibration

In this study, the observations from S-NPP VIIRS Day-Night band (DNB) and Moderate resolution bands (M bands) of Libya 4 and Dome C over the first four years of the mission are used to assess the DNB low gain calibration stability. The Sensor Data Records produced by NASA Land Product Evaluation and Algorithm Testing Element (PEATE) are acquired from nearly nadir overpasses for Libya 4 desert and Dome C snow surfaces. A kernel-driven bidirectional reflectance distribution function (BRDF) correction model is used for both Libya 4 and Dome C sites to correct the surface BRDF influence. At both sites, the simulated top-of-atmosphere (TOA) DNB reflectances based on SCIAMACHY spectral data are compared with Land PEATE TOA reflectances based on modulated Relative Spectral Response (RSR). In the Libya 4 site, the results indicate a decrease of 1.03% in Land PEATE TOA reflectance and a decrease of 1.01% in SCIAMACHY derived TOA reflectance over the period from April 2012 to January 2016. In the Dome C site, the decreases are 0.29% and 0.14%, respectively. The consistency between SCIAMACHY and Land PEATE data trends is good. The small difference between SCIAMACHY and Land PEATE derived TOA reflectances could be caused by changes in the surface targets, atmosphere status, and on-orbit calibration. The reflectances and radiances of Land PEATE DNB are also compared with matching M bands and the integral M bands based on M4, M5, and M7. The fitting trends of the DNB to integral M bands ratios indicate a 0.75% decrease at the Libya 4 site and a 1.89% decrease at the Dome C site. Part of the difference is due to an insufficient number of sampled bands available within the DNB wavelength range. The above results indicate that the Land PEATE VIIRS DNB product is accurate and stable. The methods used in this study can be used on other satellite instruments to provide quantitative assessments for calibration stability.

Chen, Xuexia↗

Assessing mechanical response of CO 2 storage into a depleted carbonate reef using a site-scale geomechanical model calibrated with field tests and InSAR monitoring data

Geomechanical risks of injection have raised concerns regarding secure CO 2 storage. In this work, a combined monitoring and modeling approach is used to assess the stress changes and surface uplift associated with CO 2 injection into a depleted carbonate reef of the Michigan basin. A site-scale geomechanical model is built by assigning mechanical properties of formations using well-log and experimental data. Gravity load is applied to the model to estimate the vertical component of stress as well as different lateral boundary displacement scenarios to estimate horizontal stresses. We used a poroelastic pressure-dependent model (instead of a linear elastic mechanical earth model) to calibrate initial stresses using hydraulic fracture test data measured at depleted reservoir status. Multi-phase fluid flow-geomechanical simulations are performed to estimate the poroelastic response during (1) primary depletion (2) field-scale CO 2 injection phase (3) a hypothetical forecast scenario in which well bottom hole pressure (BHP) reach 45000 KPa. The predicted surface uplift is less than 1 mm at the end of the field-scale CO 2 injection phase which is in good agreement with Interferometric Synthetic Aperture Radar (InSAR) uplift measurement. Although the InSAR data shows an insignificant uplift, hydromechanical modeling of injection shows that CO 2 injection still causes reservoir deformation emphasizing the role of carbonate overburden and reservoir formation mechanical properties and limited size of reef on diminishing the surface deformation. Modeling indicates poroelastic response of caprock matters to estimate uplift. The lower permeability of the top two layers provides additional barrier to large uplift. Also, history of subsidence due to production should be accounted to predict uplift due to a follow up injection correctly. This report shows the significance of combining a calibrated geomechanical model with field measured stresses and monitoring data to be used as a tool to ensure the safety of CO 2 storage.

42 ENGINEERING↗

SPRUCE Photosynthesis and Respiration of Picea mariana and Larix laricina in SPRUCE Experimental Plots, 2019

This dataset contains physiological, morphological, and chemical measurements of the two dominant coniferous species, Picea mariana and Larix laricina, in August 2019 (2019-08-20 to 2019-08-22) at the SPRUCE (Spruce and Peatland Responses under Changing Environments) experiment site in the Marcell Experimental Forest in northern Minnesota, USA. These observations help to assess the effects of whole ecosystem scale warming and elevated carbon dioxide (CO2) concentrations on peatland ecosystems. Measurements include light-saturated photosynthesis and foliar dark respiration measurements under standard conditions and growth conditions involving varying temperatures and atmospheric CO2 concentrations, as well as leaf morphology measurements (leaf mass per unit leaf area) and nitrogen content based on mass and leaf area. Net photosynthesis and dark respiration measurements were taken using portable photosynthesis systems (LI6400XT, LI6800, LI-COR Biosciences, USA). This dataset contains one data file in comma-separate values (*.csv) format. Additional metadata are provided: a data dictionary and a file-level metadata file in comma-separate values (.csv) format and a user guide in PDF (*.pdf) format.

54 ENVIRONMENTAL SCIENCES↗

Antibacterial ADP-ribosyl cyclase toxins inhibit bacterial growth by rapidly depleting NAD(P) +

In metazoans, enzymes belonging to the bifunctional ADP-ribosyl cyclase/cyclic ADP-ribose (cADPr) hydrolase family regulate diverse cellular processes by synthesizing and hydrolyzing the intracellular second messenger cADPr, derived from the electron carrier NAD+. However, bacterial enzymes belonging to this family have not been characterized. Here, we identify a bacterial ADP-ribosyl cyclase that is associated with the type VII secretion system and functions as an antibacterial toxin. This enzyme, which we name Tac1, inhibits bacterial growth by rapidly hydrolyzing NAD+ and NADP+. We determine the X-ray crystal structure of Tac1 to a resolution of 1.4 Å, which reveals that this protein adopts the core catalytic fold of metazoan ADP-ribosyl cyclase enzymes such as CD38. Using a combination of biochemical and mutagenesis approaches, we identify catalytic residues within the active site of Tac1, which are responsible for the formation of a cADPr catalytic intermediate and subsequent hydrolysis of this intermediate into linear ADP-ribose. A bioinformatic analysis reveals that Tac1 is the founding member of a widespread family of bacterial ADP-ribosyl cyclase enzymes, many of which are associated with interbacterial conflict systems. We also identify enzymes in this family that are not associated with biological conflict systems and demonstrate that they produce cADPr as their major product rather than linear ADP-ribose, suggesting that these enzymes serve a biological function distinct from interbacterial antagonism. Together, these findings demonstrate that ADP-ribosyl cyclase/cADPr hydrolase enzymes function as toxins in diverse bacterial conflict systems and suggest that cADPr may play a previously overlooked role in bacterial physiology.

Colautti, Jake↗

Strain in Metal Halide Perovskites: The Critical Role of A-Site Cation

In this work, we investigate the role of the A-site cation in the lattice strain of metal halide perovskites (MHPs) upon light illumination and heating—two inevitable factors during the operation of photovoltaic devices. We reveal that the A-site cation plays an important role in light-induced strain in MHPs. Density functional theory calculations indicate that hydrogen-bonding interactions and ionization energy of the A-site cation are potential reasons responsible for the light-induced lattice strain in MHPs. These findings offer an approach to modulate the light-induced strain in MHPs, which is critical for further improving the efficiency and stability of MHP photovoltaics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Validation of Weather Forecasting Products

Meteorological modeling plays a pivotal role in operational safety and emergency response at the Savannah River Site (SRS). This study focuses on verifying the Regional Atmospheric Modelling System (RAMS) Version 4.3 through Mean Bias Error (MBE) and Root Mean Square Error (RMSE) analyses of temperature, dew point, and wind speed over a decade. Using observed data from SRS, we assessed RAMS' accuracy, revealing seasonal biases and error trends. Results indicate RAMS' strengths in mild weather conditions but challenges during seasonal extremes and wind speed predictions due to measurement disparities. Future research aims to expand verification to other models and parameters, advocating for enhanced forecasting accuracy crucial for safeguarding personnel and community well-being.

42 ENGINEERING↗

EPCAPE Stratiform Cloud Analysis for Radiative Properties Experiment (SCARPE) Field Campaign Report

A unique attribute of the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE) is the availability of an elevated secondary measurement site just 5 km from the main U.S. Department of Energy’s Atmospheric Radiation Measurement (ARM) Mobile Facility (AMF) deployment on Scripps Pier. Mount Soledad, at 250 m elevation, offers the ability to frequently measure aerosol chemical and microphysical properties within the low-level Eastern Pacific coastal stratiform clouds that the AMF is observing from below. Based on the EPCAPE experiment design to deploy three major systems on Mount Soledad—the scanning radars, the Russell aerosol mobile laboratory, and an ARM microwave radiometer (MWR)—an additional plan was made to deploy a suite of Eppley Laboratory radiometers at this site to measure the radiative response to instantaneous changes in observed aerosol properties and MWR retrieved cloud liquid water path (LWP). This supplemental field campaign was proposed as the Stratiform Cloud Analysis for Radiative Properties Experiment (SCARPE).

54 ENVIRONMENTAL SCIENCES↗

Television applications of interline-transfer CCD arrays

The design features and characteristics of interline transfer (ILT) CCD arrays with 190 x 244 and 380 x 488 image elements are reviewed, with emphasis on optional operating modes and system application considerations. It was shown that the observed horizontal resolution for a TV system using an ILT image sensor can approach the aperture response limit determined by photosensor site width, resulting in enhanced resolution for moving images. Preferred camera configurations and read out clocking modes for maximum resolution and low light sensitivity are discussed, including a very low light level intensifier CCD concept. Several camera designs utilizing ILT-CCD arrays are described. These cameras demonstrate feasibility in applications where small size, low-power/low-voltage operation, high sensitivity and extreme ruggedness are either desired or mandatory system requirements.

Hoagland, K. A.↗

A test of the hypothesis that impact-induced fractures are preferred sites for later tectonic activity

Impact cratering has been an important process in the solar system. The cratering event is generally accompanied by faulting in adjacent terrain. Impact-induced faults are nearly ubiquitous over large areas on the terrestrial planets. The suggestion is made that these fault systems, particularly those associated with the largest impact features are preferred sites for later deformation in response to lithospheric stresses generated by other processes. The evidence is a perceived clustering of orientations of tectonic features either radial or concentric to the crater or basin in question. An opportunity exists to test this suggestion more directly on Earth. The terrestrial continents contain more than 100 known or probable impact craters, with associated geological structures mapped to varying levels of detail. Prime facie evidence for reactivation of crater-induced faults would be the occurrence of earthquakes on these faults in response to the intraplate stress field. Either an alignment of epicenters with mapped fault traces or fault plane solutions indicating slip on a plane approximately coincident with that inferred for a crater-induced fault would be sufficient to demonstrate such an association.

Solomon, Sean C.↗

A test of the longevity of impact-induced faults as preferred sites for later tectonic activity

The hypothesis that impact-induced faults have been preferred sites for later deformation in response to lithospheric stresses has been suggested for several planets and satellites. This hypothesis is investigated on earth by examining whether terrestrial impact structures show higher rates of nearby earthquake activity than do surrounding intraplate regions. For 28 of 30 probable impact structures having an original crater 20 km or more in diameter, the rates of nearby seismicity have been no higher than the regional background rates. For two large probable impact structures, Vredefort and Charlevoix, with higher than normal rates of nearby seismicity, factors other than slip on impact-induced faults appear to control the occurrence of earthquakes. It is concluded that impact-induced faults, at least on earth, do not persist as lithospheric 'weak zones' for periods in excess of several million years after the impact event.

Solomon, Sean C.↗