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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Leaf 13 C data constrain the uncertainty of the carbon dynamics of temperate forest ecosystems

Stable carbon isotope discrimination occurred in plant biophysical and biogeochemical processes can help understand plant physiology and soil biogeochemistry with respect to carbon cycling. Here, we incorporated the photosynthetic carbon isotope discrimination into a process-based land surface model (iTEM) to test if stable carbon isotope composition (δ 13 C) can impose additional constraint on model parameters. Sequential data assimilation was implemented at six eddy covariance flux tower sites using carbon flux observations including gross primary productivity (GPP) and net ecosystem exchange (NEE) with and without considering foliar δ 13 C (δ 13 C f ) measurement constraints, respectively. Our model-data fusion showed that δ 13 C f can provide useful constraint on photosynthetic (V cmax25 , the maximum rate of carboxylation at 25°C) and stomatal (g1, the slope of stomatal function) parameters as well as the posterior carbon fluxes. When including δ 13 C f measurement, g1 spatially varies among the six sites and is significantly correlated with annual precipitation. We incorporated the statistical relationship between g1 and annual precipitation into iTEM, which is then used to quantify the regional carbon dynamic in temperate forest ecosystems of the Northern Hemisphere. Compared with the simulation only conditioned on carbon flux observations, regional carbon flux estimations performed slightly better against the FLUXCOM products and the uncertainties of modeled carbon fluxes were reduced by 27%. Our study demonstrated that δ 13 C f data constrains carbon flux uncertainties across space.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Computer-aided Veress needle guidance using endoscopic optical coherence tomography and convolutional neural networks

During laparoscopic surgery, the Veress needle is commonly used in pneumoperitoneum establishment. Precise placement of the Veress needle is still a challenge for the surgeon. In this study, a computer-aided endoscopic optical coherence tomography (OCT) system was developed to effectively and safely guide Veress needle insertion. This endoscopic system was tested by imaging subcutaneous fat, muscle, abdominal space, and the small intestine from swine samples to simulate the surgical process, including the situation with small intestine injury. Each tissue layer was visualized in OCT images with unique features and subsequently used to develop a system for automatic localization of the Veress needle tip by identifying tissue layers (or spaces) and estimating the needle-to-tissue distance. We used convolutional neural networks (CNNs) in automatic tissue classification and distance estimation. In conclusion, the average testing accuracy in tissue classification was 98.53 ± 0.39%, and the average testing relative error in distance estimation reached 4.42 ± 0.56% (36.09 ± 4.92 μm).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Predicting the structural basis of targeted protein degradation by integrating molecular dynamics simulations with structural mass spectrometry

Targeted protein degradation (TPD) is a promising approach in drug discovery for degrading proteins implicated in diseases. A key step in this process is the formation of a ternary complex where a heterobifunctional molecule induces proximity of an E3 ligase to a protein of interest (POI), thus facilitating ubiquitin transfer to the POI. In this work, we characterize 3 steps in the TPD process. (1) We simulate the ternary complex formation of SMARCA2 bromodomain and VHL E3 ligase by combining hydrogen-deuterium exchange mass spectrometry with weighted ensemble molecular dynamics (MD). (2) We characterize the conformational heterogeneity of the ternary complex using Hamiltonian replica exchange simulations and small-angle X-ray scattering. (3) We assess the ubiquitination of the POI in the context of the full Cullin-RING Ligase, confirming experimental ubiquitinomics results. Differences in degradation efficiency can be explained by the proximity of lysine residues on the POI relative to ubiquitin.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Cholesterol-induced suppression of Kir2 channels is mediated by decoupling at the inter-subunit interfaces

Cholesterol is a major regulator of multiple types of ion channels. Although there is increasing information about cholesterol binding sites, the molecular mechanisms through which cholesterol binding alters channel function are virtually unknown. In this study, we used a combination of Martini coarse-grained simulations, a network theory-based analysis, and electrophysiology to determine the effect of cholesterol on the dynamic structure of the Kir2.2 channel. We found that increasing membrane cholesterol reduced the likelihood of contact between specific regions of the cytoplasmic and transmembrane domains of the channel, most prominently at the subunit-subunit interfaces of the cytosolic domains. This decrease in contact was mediated by pairwise interactions of specific residues and correlated to the stoichiometry of cholesterol binding events. The predictions of the model were tested by site-directed mutagenesis of two identified residues—V265 and H222—and high throughput electrophysiology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Enhanced detection of paramagnetic fluorine-19 magnetic resonance imaging agents using zero echo time sequence and compressed sensing

Fluorine-19 ( 19 F) magnetic resonance imaging (MRI) is an emerging technique offering specific detection of labeled cells in vivo. Lengthy acquisition times and modest signal-to-noise ratio (SNR) makes three-dimensional spin-density–weighted 19 F imaging challenging. Recent advances in tracer paramagnetic metallo-perfluorocarbon (MPFC) nanoemulsion probes have shown multifold SNR improvements due to an accelerated 19 F T 1 relaxation rate and a commensurate gain in imaging speed and averages. However, 19 F T 2 -reduction and increased linewidth limit the amount of metal additive in MPFC probes, thus constraining the ultimate SNR. To overcome these barriers, we describe a compressed sampling (CS) scheme, implemented using a “zero” echo time (ZTE) sequence, with data reconstructed via a sparsity-promoting algorithm. Our CS-ZTE scheme acquires k-space data using an undersampled spherical radial pattern and signal averaging. Image reconstruction employs off-the-shelf sparse solvers to solve a joint total variation and -norm regularized least square problem. To evaluate CS-ZTE, we performed simulations and acquired 19 F MRI data at 11.7 T in phantoms and mice receiving MPFC-labeled dendritic cells. For MPFC-labeled cells in vivo, we show SNR gains of ~6.3 × with 8-fold undersampling. We show that this enhancement is due to three mechanisms including undersampling and commensurate increase in signal averaging in a fixed scan time, denoising attributes from the CS algorithm, and paramagnetic reduction of T 1 . Importantly, 19 F image intensity analyses yield accurate estimates of absolute quantification of 19 F spins. Overall, the CS-ZTE method using MPFC probes achieves ultrafast imaging, a substantial boost in detection sensitivity, accurate 19 F spin quantification, and minimal image artifacts.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1997

Simulation of radiation effects on three-dimensional computer optical memories

A model was developed to simulate the effects of heavy charged-particle (HCP) radiation on the information stored in three-dimensional computer optical memories. The model is based on (i) the HCP track radial dose distribution, (ii) the spatial and temporal distribution of temperature in the track, (iii) the matrix-specific radiation-induced changes that will affect the response, and (iv) the kinetics of transition of photochromic molecules from the colored to the colorless isomeric form (bit flip). It is shown that information stored in a volume of several nanometers radius around the particle's track axis may be lost. The magnitude of the effect is dependent on the particle's track structure.

Non-NASA Center↗
DOE OSTI2025

Molecular level insight into non-bilayer structure formation in thylakoid membranes: a molecular dynamics study

In oxygenic photosynthetic organisms, the light reactions are performed by protein complexes embedded in the lipid bilayer of thylakoid membranes (TMs). The organization of the bulk lipid molecules into bilayer structures provide optimal conditions for the build-up of the proton motive force (pmf) and its utilization for ATP synthesis. However, the lipid composition of TMs is dominated by the non-bilayer lipid species monogalactosyl diacylglycerol (MGDG), and functional plant TMs, besides the bilayer, contain large amounts of non-bilayer lipid phases. Bulk lipids have been shown to be associated with lumenal, stromal-side and marginal-region proteins and proposed to play roles in the self-assembly and photoprotection of the photosynthetic machinery. Furthermore, it has recently been pointed out that the generation and utilization of pmf for ATP synthesis according to the ‘protet’ or protonic charge transfer model Kell (Biochim Biophys Acta Bioenerg 1865(4):149504, 2024), requires high MGDG content Garab (Physiol Plant 177(2):e70230, 2025). In this study, to gain better insight into the structural and functional roles of MGDG, we employed all atom and coarse-grained molecular dynamics simulations to explore how temperature, hydration levels and varying MGDG concentrations affect the structural and dynamic properties of bilayer membranes constituted of plant thylakoid lipids. Our findings reveal that MGDG promotes increased membrane fluidity and dynamic fluctuations in membrane thickness. MGDG-rich stacked bilayers spontaneously formed inverted hexagonal phases; these transitions were enhanced at low hydration levels and at elevated but physiologically relevant temperatures. It can thus be inferred that MGDG plays important roles in heat and drought stress mechanisms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Ligand-induced transmembrane conformational coupling in monomeric $\mathrm{EGFR}$

Single pass cell surface receptors regulate cellular processes by transmitting ligand-encoded signals across the plasma membrane via changes to their extracellular and intracellular conformations. This transmembrane signaling is generally initiated by ligand binding to the receptors in their monomeric form. While subsequent receptor-receptor interactions are established as key aspects of transmembrane signaling, the contribution of monomeric receptors has been challenging to isolate due to the complexity and ligand-dependence of these interactions. By combining membrane nanodiscs produced with cell-free expression, single-molecule Förster Resonance Energy Transfer measurements, and molecular dynamics simulations, we report that ligand binding induces intracellular conformational changes within monomeric, full-length epidermal growth factor receptor (EGFR). Our observations establish the existence of extracellular/intracellular conformational coupling within a single receptor molecule. We implicate a series of electrostatic interactions in the conformational coupling and find the coupling is inhibited by targeted therapeutics and mutations that also inhibit phosphorylation in cells. Collectively, these results introduce a facile mechanism to link the extracellular and intracellular regions through the single transmembrane helix of monomeric EGFR, and raise the possibility that intramolecular transmembrane conformational changes upon ligand binding are common to single-pass membrane proteins.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2002

Controls on Variations of Surface Energy, Water, and Carbon Budgets within Large-Scale Amazon Basin

A key research focus of the LBA Research Program is understanding the space-time variations in interlinked surface energy, water, and carbon budgets, the controls on these variations, and the implications of these controls on the carbon sequestering capacity of the large scale forest-pasture system that dominates the Amaz6nia landscape. Quantification of these variations and controls are investigated by a combination of in situ measurements, remotely sensed measurements from space, and a realistically forced hydrometeorological model coupled to a carbon assimilation model, capable of simulating details within the surface energy and water budgets along with the principle processes of photosynthesis and respiration. Herein we describe the results of an investigation concerning the space-time controls of carbon sources and sinks distributed over the large scale Amazon basin. The results are derived from a carbon-water-energy budget retrieval system for the large scale Amazon basin, which uses a coupled carbon assimilation-hydrometeorological model as an integrating system, forced by both in situ meteorological measurements and remotely sensed radiation and precipitation fluxes obtained from a combination of GOES, SSM/I, TOMS, and TRh4M satellite measurements. Results include validation of (a) retrieved surface radiation and precipitation fluxes based on 30-min averaged surface measurements taken at Ji-Parani in Rondania and Manaus in Amazonas, and (b) modeled sensible, latent, and C02 fluxes based on tower measurements taken at Reserva Jaru, Manaus and Fazenda Nossa Senhora. The space-time controls on carbon sequestration are partitioned into sets of factors classified by: (1) above canopy meteorology, (2) incoming surface radiation, (3) precipitation interception, and (4) indigenous stomatal processes varied over the different land covers of pristine rainforest, partially, and fully logged rainforests, and pasture lands. These are the principle meteorological, thermodynamical, hydrological, and biophysical control paths which perturb net carbon fluxes and sequestration, produce time-space switching of carbon sources and sinks, undergo modulation through atmospheric boundary layer feedbacks, and respond to any discontinuous intervention on the landscape itself such as produced by human intervention in converting rainforest to pasture or conducting selective/clearcut logging operations. The results demonstrate how relative carbon sequestration capacity of the Amazonian ecosystem responds to these controls, and how interpretation of space-time heterogeneities in carbon sequestration depends on a fairly exact quantification of the interacting non-linear properties of photosynthesis in response to incoming solar flux, air-canopy temperatures, and leaf water interception -- and soil respiration in response to upper layer soil temperature and water content. The results also show how the interpretation of the control processes is highly sensitive to the scales at which the surface fluxes are analyzed.

Smith, Eric A.↗
NASA NTRS2002

Space-Time Controls on Carbon Sequestration Over Large-Scale Amazon Basin

A major research focus of the LBA Ecology Program is an assessment of the carbon budget and the carbon sequestering capacity of the large scale forest-pasture system that dominates the Amazonia landscape, and its time-space heterogeneity manifest in carbon fluxes across the large scale Amazon basin ecosystem. Quantification of these processes requires a combination of in situ measurements, remotely sensed measurements from space, and a realistically forced hydrometeorological model coupled to a carbon assimilation model, capable of simulating details within the surface energy and water budgets along with the principle modes of photosynthesis and respiration. Here we describe the results of an investigation concerning the space-time controls of carbon sources and sinks distributed over the large scale Amazon basin. The results are derived from a carbon-water-energy budget retrieval system for the large scale Amazon basin, which uses a coupled carbon assimilation-hydrometeorological model as an integrating system, forced by both in situ meteorological measurements and remotely sensed radiation fluxes and precipitation retrieval retrieved from a combination of GOES, SSM/I, TOMS, and TRMM satellite measurements. Brief discussion concerning validation of (a) retrieved surface radiation fluxes and precipitation based on 30-min averaged surface measurements taken at Ji-Parana in Rondonia and Manaus in Amazonas, and (b) modeled carbon fluxes based on tower CO2 flux measurements taken at Reserva Jaru, Manaus and Fazenda Nossa Senhora. The space-time controls on carbon sequestration are partitioned into sets of factors classified by: (1) above canopy meteorology, (2) incoming surface radiation, (3) precipitation interception, and (4) indigenous stomatal processes varied over the different land covers of pristine rainforest, partially, and fully logged rainforests, and pasture lands. These are the principle meteorological, thermodynamical, hydrological, and biophysical control paths which perturb net carbon fluxes and sequestration, produce time-space switching of carbon sources and sinks, undergo modulation through atmospheric boundary layer feedbacks, and respond to any discontinuous intervention on the landscape itself such as produced by human intervention in converting rainforest to pasture or conducting selective/clearcut logging operations.

Smith, Eric A.↗
DOE OSTI2026

Two-component dynamics in supercritical $\text {CO}_2$ from inelastic X-ray scattering

Supercritical fluids are characterized by unique thermodynamic properties. One of these properties is the existence of two-component dynamics that is associated with distinct low-frequency and high-frequency vibrational responses of the fluid. However, the origin of this behavior remains unknown. By combining inelastic X-ray scattering and molecular dynamics simulations, we show that this behavior can be connected to density heterogeneities arising from molecular clusters. Analyses of measurements and molecular trajectories suggest that the two-component dynamics emerges due to distinct momentum fluctuations of clustered and unbound molecules. This connection between clusters and two-component dynamics highlights the importance of molecular-structural heterogeneities in supercritical fluids, colloids, and condensed-matter systems.

biophysics↗
NASA NTRS1990

Circumnutations of sunflower hypocotyls in satellite orbit

The principal objective of the research reported here was to determine whether a plant's periodic growth oscillations, called circumnutations, would persist in the absence of a significant gravitational or inertial force. The definitive experiment was made possible by access to the condition of protracted near weightlessness in an earth satellite. The experiment, performed during the first flight of Spacelab on the National Aeronautics and Space Administration shuttle, Columbia, in November and December, 1983, tested a biophysical model, proposed in 1967, that might account for circumnutation as a gravity-dependent growth response. However, circumnutations were observed in microgravity. They continued for many hours without stimulation by a significant g-force. Therefore, neither a gravitational nor an inertial g-force was an absolute requirement for initiation [correction of initation] or continuation of circumnutation. On average, circumnutation was significantly more vigorous in satellite orbit than on earth-based clinostats. Therefore, at least for sunflower (Helianthus annuus L.) circumnutation, clinostatting is not the functional equivalent of weightlessness.

NASA Discipline Plant Biology↗
NASA NTRS2014

The AgMIP Coordinated Climate-Crop Modeling Project (C3MP): Methods and Protocols

Climate change is expected to alter a multitude of factors important to agricultural systems, including pests, diseases, weeds, extreme climate events, water resources, soil degradation, and socio-economic pressures. Changes to carbon dioxide concentration ([CO2]), temperature, and water (CTW) will be the primary drivers of change in crop growth and agricultural systems. Therefore, establishing the CTW-change sensitivity of crop yields is an urgent research need and warrants diverse methods of investigation. Crop models provide a biophysical, process-based tool to investigate crop responses across varying environmental conditions and farm management techniques, and have been applied in climate impact assessment by using a variety of methods (White et al., 2011, and references therein). However, there is a significant amount of divergence between various crop models' responses to CTW changes (Rotter et al., 2011). While the application of a site-based crop model is relatively simple, the coordination of such agricultural impact assessments on larger scales requires consistent and timely contributions from a large number of crop modelers, each time a new global climate model (GCM) scenario or downscaling technique is created. A coordinated, global effort to rapidly examine CTW sensitivity across multiple crops, crop models, and sites is needed to aid model development and enhance the assessment of climate impacts (Deser et al., 2012). To fulfill this need, the Coordinated Climate-Crop Modeling Project (C3MP) (Ruane et al., 2014) was initiated within the Agricultural Model Intercomparison and Improvement Project (AgMIP; Rosenzweig et al., 2013). The submitted results from C3MP Phase 1 (February 15, 2013-December 31, 2013) are currently being analyzed. This chapter serves to present and update the C3MP protocols, discuss the initial participation and general findings, comment on needed adjustments, and describe continued and future development. AgMIP aims to improve substantially the climate, crop, and economic simulation tools that are used to characterize the agricultural sector, to assess future world food security under changing climate conditions, and to enhance adaptation capacity both globally and regionally. To understand better and improve the modeled crop responses, AgMIP has conducted detailed crop model intercomparisons at closely observed field sites for wheat (Asseng et al., 2013), rice (Li et al., in review), maize (Bassu et al., 2014), and sugarcane (Singels et al., 2013). A coordinated modeling exercise was one of the original motivations for AgMIP, and C3MP provides rapid estimation of crop responses to CO2, water, and temperature (CTW) changes, adding dimension and insight into the crop model intercomparisons, while facilitating interactions within the global community of modelers. C3MP also contributes a fast-track, multi-model climate sensitivity assessment for the AgMIP climate and crop modeling teams on Research Track 2 (Fig. 1), which seeks to understand the impact of projected climatic changes on crop production and food security (Rosenzweig et al., 2013; Ruane et al., 2014).

agriculture↗
DOE OSTI2023

Geometric alignment of aminoacyl-tRNA relative to catalytic centers of the ribosome underpins accurate mRNA decoding

Accurate protein synthesis is determined by the two-subunit ribosome’s capacity to selectively incorporate cognate aminoacyl-tRNA for each mRNA codon. The molecular basis of tRNA selection accuracy, and how fidelity can be affected by antibiotics, remains incompletely understood. Using molecular simulations, we find that cognate and near-cognate tRNAs delivered to the ribosome by Elongation Factor Tu (EF-Tu) can follow divergent pathways of motion into the ribosome during both initial selection and proofreading. Consequently, cognate aa-tRNAs follow pathways aligned with the catalytic GTPase and peptidyltransferase centers of the large subunit, while near-cognate aa-tRNAs follow pathways that are misaligned. These findings suggest that differences in mRNA codon-tRNA anticodon interactions within the small subunit decoding center, where codon-anticodon interactions occur, are geometrically amplified over distance, as a result of this site’s physical separation from the large ribosomal subunit catalytic centers. These insights posit that the physical size of both tRNA and ribosome are key determinants of the tRNA selection fidelity mechanism.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Predicting permeation of compounds across the outer membrane of P. aeruginosa using molecular descriptors

The ability Gram-negative pathogens have at adapting and protecting themselves against antibiotics has increasingly become a public health threat. Data-driven models identifying molecular properties that correlate with outer membrane (OM) permeation and growth inhibition while avoiding efflux could guide the discovery of novel classes of antibiotics. Here we evaluate 174 molecular descriptors in 1260 antimicrobial compounds and study their correlations with antibacterial activity in Gram-negative Pseudomonas aeruginosa. The descriptors are derived from traditional approaches quantifying the compounds’ intrinsic physicochemical properties, together with, bacterium-specific from ensemble docking of compounds targeting specific MexB binding pockets, and all-atom molecular dynamics simulations in different subregions of the OM model. Using these descriptors and the measured inhibitory concentrations, we design a statistical protocol to identify predictors of OM permeation/inhibition. We find consistent rules across most of our data highlighting the role of the interaction between the compounds and the OM. An implementation of the rules uncovered in our study is shown, and it demonstrates the accuracy of our approach in a set of previously unseen compounds. Our analysis sheds new light on the key properties drug candidates need to effectively permeate/inhibit P. aeruginosa, and opens the gate to similar data-driven studies in other Gram-negative pathogens.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2008

Irrigation Requirement Estimation using MODIS Vegetation Indices and Inverse Biophysical Modeling; A Case Study for Oran, Algeria

Human demand for food influences the water cycle through diversion and extraction of fresh water needed to support agriculture. Future population growth and economic development alone will substantially increase water demand and much of it for agricultural uses. For many semi-arid lands, socio-economic shifts are likely to exacerbate changes in climate as a driver of future water supply and demand. For these areas in particular, where the balance between water supply and demand is fragile, variations in regional climate can have potentially predictable effect on agricultural production. Satellite data and biophysically-based models provide a powerful method to quantify the interactions between local climate, plant growth and water resource requirements. In irrigated agricultural lands, satellite observations indicate high vegetation density while the precipitation amount indicates otherwise. This inconsistency between the observed precipitation and the observed canopy leaf density triggers the possibility that the observed high leaf density is due to an alternate source of water, irrigation. We explore an inverse process approach using observations from the Moderate Resolution Imaging Spectroradiometer (MODIS), climatological data, and the NASA's Simple Biosphere model, SiB2, to quantitatively assess water demand in a semi-arid agricultural land by constraining the carbon and water cycles modeled under both equilibrium (balance between vegetation and prevailing local climate) and nonequilibrium (water added through irrigation) conditions. We postulate that the degree to which irrigated lands vary from equilibrium conditions is related to the amount of irrigation water used. We added water using two distribution methods: The first method adds water on top of the canopy and is a proxy for the traditional spray irrigation. The second method allows water to be applied directly into the soil layer and serves as proxy for drip irrigation. Our approach indicates that over the study site, for the month of July, spray irrigation resulted in an irrigation amount of about 1.4 mm per occurrence with an average frequency of occurrence of 24.6 hours. The simulated total monthly irrigation for July was 34.85 mm. In contrast, the drip irrigation resulted in less frequent irrigation events with an average water requirement about 57% less than that simulated during the spray irrigation case. The efficiency of the drip irrigation method rests on its reduction of the canopy interception loss compared to the spray irrigation method. When compared to a country-wide average estimate of irrigation water use, our numbers are quite low. We would have to revise the reported country level estimates downward to 17% or less

Bounoua, L.↗
DOE OSTI2025

Larval connectivity for European green crab management in the Salish Sea and surrounding waters

The presence of invasive species is a growing concern in coastal marine ecosystems because of their adverse effects on biodiversity. The European green crab Carcinus maenas (EGC) is a small crab inhabiting inshore areas. Although it is native to the Northeast Atlantic Ocean and Baltic Sea, its distribution has expanded to North America, where it is an invasive species. Its main food sources are small invertebrate species that support valuable fisheries in the USA. The first presence of EGC in northern Washington was observed around 20 yr ago, along the Pacific Coast of the USA. Recently, EGC has been detected throughout the Salish Sea (Washington, USA, and British Columbia, Canada) wherein spread dynamics are unknown. The overall distribution of EGC is mainly driven by larval dispersal and, in the Salish Sea and surrounding waters, the assessment of EGC population dynamics is essential to understand its migration patterns and prevent its future expansion. To investigate the dispersal patterns of EGC larvae, a larval dispersal model was developed which couples a regional model of hydrodynamic circulation with an individual-based model of ichthyoplankton dynamics. Simulations were performed over 9 yr (2013-2022) to analyze average larval transport trends in the Salish Sea and surrounding waters, interannual variability of EGC larval connectivity, and the influence of larval behavior on connectivity patterns. Lastly, areas were identified to inform invasive species management moving forward. The prediction of likely sources and settlement locations of EGC larvae from the model will help improve the management of the population in the Salish Sea and surrounding waters.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Quaternary structure independent folding of voltage-gated ion channel pore domain subunits

Every voltage-gated ion channel (VGIC) has a pore domain (PD) made from four subunits, each comprising an antiparallel transmembrane helix pair bridged by a loop. The extent to which PD subunit structure requires quaternary interactions is unclear. In this report we present crystal structures of a set of bacterial voltage-gated sodium channel (BacNa V ) 'pore only' proteins that reveal a surprising collection of non-canonical quaternary arrangements in which the PD tertiary structure is maintained. This context-independent structural robustness, supported by molecular dynamics simulations, indicates that VGIC-PD tertiary structure is independent of quaternary interactions. This fold occurs throughout the VGIC superfamily and in diverse transmembrane and soluble proteins. Strikingly, characterization of PD subunit-binding Fabs indicates that non-canonical quaternary PD conformations can occur in full-length VGICs. Together, our data demonstrate that the VGIC-PD is an autonomously folded unit. This property has implications for VGIC biogenesis, understanding functional states, de novo channel design, and VGIC structural origins.

59 BASIC BIOLOGICAL SCIENCES↗