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At least 289 records · Page 16

Hallucination of closed repeat proteins containing central pockets

In pseudocyclic proteins, such as TIM barrels, β barrels, and some helical transmembrane channels, a single subunit is repeated in a cyclic pattern, giving rise to a central cavity that can serve as a pocket for ligand binding or enzymatic activity. Inspired by these proteins, we devised a deep-learning-based approach to broadly exploring the space of closed repeat proteins starting from only a specification of the repeat number and length. Biophysical data for 38 structurally diverse pseudocyclic designs produced in Escherichia coli are consistent with the design models, and the three crystal structures we were able to obtain are very close to the designed structures. Docking studies suggest the diversity of folds and central pockets provide effective starting points for designing small-molecule binders and enzymes.

59 BASIC BIOLOGICAL SCIENCES↗

Variability in Surface BRDF at Different Spatial Scales (30 m-500 m) Over a Mixed Agricultural Landscape as Retrieved from Airborne and Satellite Spectral Measurements

Over the past decade, the role of multiangle remote sensing has been central to the development of algorithms for the retrieval of global land surface properties including models of the bidirectional reflectance distribution function (BRDF), albedo, land cover/dynamics, burned area extent, as well as other key surface biophysical quantities represented by the anisotropic reflectance characteristics of vegetation. In this study, a new retrieval strategy for fine-to-moderate resolution multiangle observations was developed, based on the operational sequence used to retrieve the Moderate Resolution Imaging Spectroradiometer (MODIS) Collection 5 reflectance and BRDF/albedo products. The algorithm makes use of a semiempirical kernel-driven bidirectional reflectance model to provide estimates of intrinsic albedo (i.e., directional-hemispherical reflectance and bihemispherical reflectance), model parameters describing the BRDF, and extensive quality assurance information. The new retrieval strategy was applied to NASA's Cloud Absorption Radiometer (CAR) data acquired during the 2007 Cloud and Land Surface Interaction Campaign (CLASIC) over the well-instrumented Atmospheric Radiation Measurement Program (ARM) Southern Great Plains (SGP) Cloud and Radiation Testbed (CART) site in Oklahoma, USA. For the case analyzed, we obtained approx.1.6 million individual surface bidirectional reflectance factor (BRF) retrievals, from nadir to 75 off-nadir, and at spatial resolutions ranging from 3 m - 500 m. This unique dataset was used to examine the interaction of the spatial and angular characteristics of a mixed agricultural landscape; and provided the basis for detailed assessments of: (1) the use of a priori knowledge in kernel-driven BRDF model inversions; (2) the interaction between surface reflectance anisotropy and instrument spatial resolution; and (3) the uncertain ties that arise when sub-pixel differences in the BRDF are aggregated to a moderate resolution satellite pixel. Results offer empirical evidence concerning the influence of scale and spatial heterogeneity in kernel-driven BRDF models; providing potential new insights into the behavior and characteristics of different surface radiative properties related to land/use cover change and vegetation structure.

Roman, Miguel O.↗

Variability in Surface BRDF at Different Spatial Scales (30m-500m) Over a Mixed Agricultural Landscape as Retrieved from Airborne and Satellite Spectral Measurements

Over the past decade, the role of multiangle 1 remote sensing has been central to the development of algorithms for the retrieval of global land surface properties including models of the bidirectional reflectance distribution function (BRDF), albedo, land cover/dynamics, burned area extent, as well as other key surface biophysical quantities represented by the anisotropic reflectance characteristics of vegetation. In this study, a new retrieval strategy for fine-to-moderate resolution multiangle observations was developed, based on the operational sequence used to retrieve the Moderate Resolution Imaging Spectroradiometer (MODIS) Collection 5 reflectance and BRDF/albedo products. The algorithm makes use of a semiempirical kernel-driven bidirectional reflectance model to provide estimates of intrinsic albedo (i.e., directional-hemispherical reflectance and bihemispherical reflectance), model parameters describing the BRDF, and extensive quality assurance information. The new retrieval strategy was applied to NASA's Cloud Absorption Radiometer (CAR) data acquired during the 2007 Cloud and Land Surface Interaction Campaign (CLASIC) over the well-instrumented Atmospheric Radiation Measurement Program (ARM) Southern Great Plains (SGP) Cloud and Radiation Testbed (CART) site in Oklahoma, USA. For the case analyzed, we obtained approx.1.6 million individual surface bidirectional reflectance factor (BRF) retrievals, from nadir to 75deg off-nadir, and at spatial resolutions ranging from 3 m - 500 m. This unique dataset was used to examine the interaction of the spatial and angular 18 characteristics of a mixed agricultural landscape; and provided the basis for detailed assessments of: (1) the use of a priori knowledge in kernel-driven BRDF model inversions; (2) the interaction between surface reflectance anisotropy and instrument spatial resolution; and (3) the uncertainties that arise when sub-pixel differences in the BRDF are aggregated to a moderate resolution satellite pixel. Results offer empirical evidence concerning the influence of scale and spatial heterogeneity in kernel-driven BRDF models; providing potential new insights into the behavior and characteristics of different surface radiative properties related to land/use cover change and vegetation structure.

Roman, Miguel O.↗

Confronting the water potential information gap

Water potential directly controls the function of leaves, roots and microbes, and gradients in water potential drive water flows throughout the soil–plant–atmosphere continuum. Notwithstanding its clear relevance for many ecosystem processes, soil water potential is rarely measured in situ, and plant water potential observations are generally discrete, sparse, and not yet aggregated into accessible databases. These gaps limit our conceptual understanding of biophysical responses to moisture stress and inject large uncertainty into hydrologic and land-surface models. Here, we outline the conceptual and predictive gains that could be made with more continuous and discoverable observations of water potential in soils and plants. We discuss improvements to sensor technologies that facilitate in situ characterization of water potential, as well as strategies for building new networks that aggregate water potential data across sites. Here, we end by highlighting novel opportunities for linking more representative site-level observations of water potential to remotely sensed proxies. Together, these considerations offer a road map for clearer links between ecohydrological processes and the water potential gradients that have the ‘potential’ to substantially reduce conceptual and modelling uncertainties.

58 GEOSCIENCES↗

Accounting for Training Data Error in Machine Learning Applied to Earth Observations

Remote sensing, or Earth Observation (EO), is increasingly used to understand Earth system dynamics and create continuous and categorical maps of biophysical properties and land cover, especially based on recent advances in machine learning (ML). ML models typically require large, spatially explicit training datasets to make accurate predictions. Training data (TD) are typically generated by digitizing polygons on high spatial-resolution imagery, by collecting in situ data, or by using pre-existing datasets. TD are often assumed to accurately represent the truth, but in practice almost always have error, stemming from (1) sample design, and (2) sample collection errors. The latter is particularly relevant for image-interpreted TD, an increasingly commonly used method due to its practicality and the increasing training sample size requirements of modern ML algorithms. TD errors can cause substantial errors in the maps created using ML algorithms, which may impact map use and interpretation. Despite these potential errors and their real-world consequences for map-based decisions, TD error is often not accounted for or reported in EO research. Here we review the current practices for collecting and handling TD. We identify the sources of TD error, and illustrate their impacts using several case studies representing different EO applications (infrastructure mapping, global surface flux estimates, and agricultural monitoring), and provide guidelines for minimizing and accounting for TD errors. To harmonize terminology, we distinguish TD from three other classes of data that should be used to create and assess ML models: training reference data, used to assess the quality of TD during data generation; validation data, used to iteratively improve models; and map reference data, used only for final accuracy assessment. We focus primarily on TD, but our advice is generally applicable to all four classes, and we ground our review in established best practices for map accuracy assessment literature. EO researchers should start by determining the tolerable levels of map error and appropriate error metrics. Next, TD error should be minimized during sample design by choosing a representative spatio-temporal collection strategy, by using spatially and temporally relevant imagery and ancillary data sources during TD creation, and by selecting a set of legend definitions supported by the data. Furthermore, TD error can be minimized during the collection of individual samples by using consensus-based collection strategies, by directly comparing interpreted training observations against expert-generated training reference data to derive TD error metrics, and by providing image interpreters with thorough application-specific training. We strongly advise that TD error is incorporated in model outputs, either directly in bias and variance estimates or, at a minimum, by documenting the sources and implications of error. TD should be fully documented and made available via an open TD repository, allowing others to replicate and assess its use. To guide researchers in this process, we propose three tiers of TD error accounting standards. Finally, we advise researchers to clearly communicate the magnitude and impacts of TD error on map outputs, with specific consideration given to the likely map audience.

58 GEOSCIENCES↗

Estimation of canopy parameters for inhomogeneous vegetation canopies from reflectance data. I - Two-dimensional row canopy

A canopy-reflectance (CR) model for row-planted vegetation is presented. Its use of an estimation of important biophysical variables like leaf-area index (LAI) and average leaf angle (ALA) from bidirectional CR data is discussed. Using field-measured CR data for a partially covered soybean canopy, it is shown that one can accurately estimate LAI, ALA and extent of percentage of ground cover from CR data.

Goel, N. S.↗

Driving terrestrial ecosystem models from space

Regional air pollution, land-use conversion, and projected climate change all affect ecosystem processes at large scales. Changes in vegetation cover and growth dynamics can impact the functioning of ecosystems, carbon fluxes, and climate. As a result, there is a need to assess and monitor vegetation structure and function comprehensively at regional to global scales. To provide a test of our present understanding of how ecosystems operate at large scales we can compare model predictions of CO2, O2, and methane exchange with the atmosphere against regional measurements of interannual variation in the atmospheric concentration of these gases. Recent advances in remote sensing of the Earth's surface are beginning to provide methods for estimating important ecosystem variables at large scales. Ecologists attempting to generalize across landscapes have made extensive use of models and remote sensing technology. The success of such ventures is dependent on merging insights and expertise from two distinct fields. Ecologists must provide the understanding of how well models emulate important biological variables and their interactions; experts in remote sensing must provide the biophysical interpretation of complex optical reflectance and radar backscatter data.

Waring, R. H.↗

Shielding from Solar Particle Event Exposures in Deep Space

The physical composition and intensities of solar particle event exposures or sensitive astronaut tissues are examined under conditions approximating an astronaut in deep space. Response functions for conversion of particle fluence into dose and dose equivalent averaged over organ tissue, are used to establish significant fluence levels and the expected dose and dose rates of the most important events from past observations. The BRYNTRN transport code is used to evaluate the local environment experienced by sensitive tissues and used to evaluate bioresponse models developed for use in tactical nuclear warfare. The present results will help to the biophysical aspects of such exposure in the assessment of RBE and dose rate effects and their impact on design of protection systems for the astronauts. The use of polymers as shielding material in place of an equal mass of aluminum would prowide a large safety factor without increasing the vehicle mass. This safety factor is sufficient to provide adequate protection if a factor of two larger event than has ever been observed in fact occurs during the mission.

Wilson, John W.↗

Applications of ArcticDEM for measuring volcanic dynamics, landslides, retrogressive thaw slumps, snowdrifts, and vegetation heights

Topographical changes are of fundamental interest to a wide range of Arctic science disciplines faced with the need to anticipate, monitor, and respond to the effects of climate change, including geohazard management, glaciology, hydrology, permafrost, and ecology. This study demonstrates several geomorphological, cryospheric, and biophysical applications of ArcticDEM – a large collection of publicly available, time-dependent digital elevation models (DEMs) of the Arctic. Our study illustrates ArcticDEM's applicability across different disciplines and five orders of magnitude of elevation derivatives, including measuring volcanic lava flows, ice cauldrons, post-failure landslides, retrogressive thaw slumps, snowdrifts, and tundra vegetation heights. We quantified surface elevation changes in different geological settings and conditions using the time series of ArcticDEM. Following the 2014–2015 Bárðarbunga eruption in Iceland, ArcticDEM analysis mapped the lava flow field, and revealed the post-eruptive ice flows and ice cauldron dynamics. The total dense-rock equivalent (DRE) volume of lava flows is estimated to be (1431 ± 2) million m 3 . Then, we present the aftermath of a landslide in Kinnikinnick, Alaska, yielding a total landslide volume of (400 ± 8) × 103 m 3 and a total area of 0.025 km 2 . ArcticDEM is further proven useful for studying retrogressive thaw slumps (RTS). The ArcticDEM-mapped RTS profile is validated by ICESat-2 and drone photogrammetry resulting in a standard deviation of 0.5 m. Volume estimates for lake-side and hillslope RTSs range between 40,000 ± 9000 m 3 and 1,160,000 ± 85,000 m 3 , highlighting applicability across a range of RTS magnitudes. A case study for mapping tundra snow demonstrates ArcticDEM's potential for identifying high-accumulation, late-lying snow areas. The approach proves effective in quantifying relative snow accumulation rather than absolute values (standard deviation of 0.25 m, bias of −0.41 m, and a correlation coefficient of 0.69 with snow depth estimated by unmanned aerial systems photogrammetry). Furthermore, ArcticDEM data show its feasibility for estimating tundra vegetation heights with a standard deviation of 0.3 m (no bias) and a correlation up to 0.8 compared to the light detection and ranging (LiDAR). The demonstrated capabilities of ArcticDEM will pave the way for the broad and pan-Arctic use of this new data source for many disciplines, especially when combined with other imagery products. The wide range of signals embedded in ArcticDEM underscores the potential challenges in deciphering signals in regions affected by various geological processes and environmental influences.

Chunli Dai↗

USA Crop Yield Estimation with MODIS NDVI: Are Remotely Sensed Models Better Than Simple Trend Analyses?

Crop yield forecasting is performed monthly during the growing season by the United States Department of Agriculture’s National Agricultural Statistics Service. The underpinnings are long-established probability surveys reliant on farmers’ feedback in parallel with biophysical measurements. Over the last decade though, satellite imagery from the Moderate Resolution Imaging Spectroradiometer (MODIS) has been used to corroborate the survey information. This is facilitated through the Global Inventory Modeling and Mapping Studies/Global Agricultural Monitoring system, which provides open access to pertinent real-time normalized difference vegetation index (NDVI) data. Hence, two relatively straightforward MODIS-based modeling methods are employed operationally. The first model constitutes mid-season timing based on the maximum peak NDVI value, while the second is reflective of late-season timing by integrating accumulated NDVI over a threshold value. Corn model results nationally show the peak NDVI method provides a R^(2) of 0.88 and a coefficient of variation (CV) of 3.5%. The accumulated method, using an optimally derived 0.58 NDVI threshold, improves the performance to 0.93 and 2.7%, respectively. Both these models outperform simple trend analysis, which is 0.48 and 7.4%, correspondingly. For soybeans the R^(2) results of the peak NDVI model are 0.62, and 0.73 for the accumulated using a 0.56 threshold. CVs are 6.8% and 5.7%, respectively. Spring wheat’s R2performance with the accumulated NDVI model is 0.60 but just 0.40 with peak NDVI. The soybean and spring wheat models perform similarly to trend analysis. Winter wheat and upland cotton show poor model performance, regardless of method. Ultimately, corn yield forecasting derived from MODIS imagery is robust, and there are circumstances when forecasts for soybeans and spring wheat have merit too.

crop yield↗

Research on biophysical evaluation of the human vestibular system

The human vestibular function was studied by the combined approach of advanced measurement and mathematical modelling. Fundamental measurements of some physical properties of endolymph and perilymph, combined with nystagmus measurements and fluid mechanical analysis of semicircular canal function furthered the theory of canal mechanical response to angular acceleration, caloric stimulation and relating linear acceleration. The effects of adaptation seen at low frequency angular stimulation were studied and modelled to remove some shortcomings of the torsion pendulum models. Otolith function was also studied experimentally and analytically, leading to a new set of models for subjective orientation. Applications to special problems of space, including the case of rotating spacecraft were investigated and the interaction of visual and vestibular cues and their relation to proprioceptive information was explored relative to postural control.

Young, L. R.↗

Simple and Multiple Endmember Mixture Analysis in the Boreal Forest

A key scientific objective of the original Boreal Ecosystem-Atmospheric Study (BOREAS) field campaign (1993-1996) was to obtain the baseline data required for modeling and predicting fluxes of energy, mass, and trace gases in the boreal forest biome. These data sets are necessary to determine the sensitivity of the boreal forest biome to potential climatic changes and potential biophysical feedbacks on climate. A considerable volume of remotely sensed and supporting field data were acquired by numerous researchers to meet this objective. By design, remote sensing and modeling were considered critical components for scaling efforts, extending point measurements from flux towers and field sites over larger spatial and longer temporal scales. A major focus of the BOREAS Follow-on program was concerned with integrating the diverse remotely sensed and ground-based data sets to address specific questions such as carbon dynamics at local to regional scales.

Roberts, Dar A.↗

AVIRIS Land-Surface Mapping in Support of the Boreal Ecosystem-Atmosphere Study (BOREAS)

A key scientific objective of the original Boreal Ecosystem-Atmospheric Study (BOREAS) field campaign (1993-1996) was to obtain the baseline data required for modeling and predicting fluxes of energy, mass, and trace gases in the boreal forest biome. These data sets are necessary to determine the sensitivity of the boreal forest biome to potential climatic changes and potential biophysical feedbacks on climate. A considerable volume of remotely-sensed and supporting field data were acquired by numerous researchers to meet this objective. By design, remote sensing and modeling were considered critical components for scaling efforts, extending point measurements from flux towers and field sites over larger spatial and longer temporal scales. A major focus of the BOREAS follow-on program is concerned with integrating the diverse remotely sensed and ground-based data sets to address specific questions such as carbon dynamics at local to regional scales. The Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) has the potential of contributing to BOREAS through: (1) accurate retrieved apparent surface reflectance; (2) improved landcover classification; and (3) direct assessment of biochemical/biophysical information such as canopy liquid water and chlorophyll concentration through pigment fits. In this paper, we present initial products for major flux tower sites including: (1) surface reflectance of dominant cover types; (2) a land-cover classification developed using spectral mixture analysis (SMA) and Multiple Endmember Spectral Mixture Analysis (MESMA); and (3) liquid water maps. Our goal is to compare these land-cover maps to existing maps and to incorporate AVIRIS image products into models of photosynthetic flux.

Roberts, Dar A.↗

Catalyst: Fast and flexible modeling of reaction networks

We introduce Catalyst.jl, a flexible and feature-filled Julia library for modeling and high-performance simulation of chemical reaction networks (CRNs). Catalyst supports simulating stochastic chemical kinetics (jump process), chemical Langevin equation (stochastic differential equation), and reaction rate equation (ordinary differential equation) representations for CRNs. Through comprehensive benchmarks, we demonstrate that Catalyst simulation runtimes are often one to two orders of magnitude faster than other popular tools. More broadly, Catalyst acts as both a domain-specific language and an intermediate representation for symbolically encoding CRN models as Julia-native objects. This enables a pipeline of symbolically specifying, analyzing, and modifying CRNs; converting Catalyst models to symbolic representations of concrete mathematical models; and generating compiled code for numerical solvers. Leveraging ModelingToolkit.jl and Symbolics.jl, Catalyst models can be analyzed, simplified, and compiled into optimized representations for use in numerical solvers. Finally, we demonstrate Catalyst’s broad extensibility and composability by highlighting how it can compose with a variety of Julia libraries, and how existing open-source biological modeling projects have extended its intermediate representation.

59 BASIC BIOLOGICAL SCIENCES↗

Overview of Graphical User Interface for ARRBOD (Acute Radiation Risk and BRYNTRN Organ Dose Projection)

Solar particle events (SPEs) pose the risk of acute radiation sickness (ARS) to astronauts, because organ doses from large SPEs may reach critical levels during extra vehicular activities (EVAs) or lightly shielded spacecraft. NASA has developed an organ dose projection model of Baryon transport code (BRYNTRN) with an output data processing module of SUMDOSE, and a probabilistic model of acute radiation risk (ARR). BRYNTRN code operation requires extensive input preparation, and the risk projection models of organ doses and ARR take the output from BRYNTRN as an input to their calculations. With a graphical user interface (GUI) to handle input and output for BRYNTRN, these response models can be connected easily and correctly to BRYNTRN in a user friendly way. The GUI for the Acute Radiation Risk and BRYNTRN Organ Dose (ARRBOD) projection code provides seamless integration of input and output manipulations required for operations of the ARRBOD modules: BRYNTRN, SUMDOSE, and the ARR probabilistic response model. The ARRBOD GUI is intended for mission planners, radiation shield designers, space operations in the mission operations directorate (MOD), and space biophysics researchers. Assessment of astronauts organ doses and ARS from the exposure to historically large SPEs is in support of mission design and operation planning to avoid ARS and stay within the current NASA short-term dose limits. The ARRBOD GUI will serve as a proof-of-concept for future integration of other risk projection models for human space applications. We present an overview of the ARRBOD GUI product, which is a new self-contained product, for the major components of the overall system, subsystem interconnections, and external interfaces.

Kim, Myung-Hee Y.↗

Roadmap for the future of extreme wildfire events

Background Extreme wildfire events (EWEs) represent a growing threat globally, posing substantial risks to ecosystems, human communities, and infrastructure. Despite increased recognition of their ecological, social, and economic significance, current definitions of EWEs vary widely, reflecting disciplinary biases and regional contexts. This article emerges from an interdisciplinary workshop convened to reassess and refine the definition of EWEs, examine their impacts across ecological and social dimensions, and identify critical knowledge gaps impeding our understanding of these infrequent but important events. Results Our synthesis highlights significant limitations with existing definitions, particularly their reliance on subjective thresholds and their emphasis on extreme fire behavior alone. EWEs encompass a spectrum of complex, multi-dimensional phenomena that extend beyond immediate biophysical characteristics to include cumulative social, economic, and ecological impacts. These impacts often manifest over extended timeframes and include hazardous environmental contamination, severe geomorphic disturbances, ecosystem transformations, and unintended consequences of post-fire management actions. Current wildfire modeling frameworks inadequately capture these compounding factors, particularly the interactions among social systems, ecological conditions, and extreme fire behavior. To overcome these issues, we advocate for an interdisciplinary and context-sensitive approach to defining and studying EWEs. This revised definition emphasizes wildfires exhibiting anomalies in fire behavior, ecological outcomes, or social impacts relative to historically observed baselines, accommodating variability across different geographic regions and ecological settings. Conclusions Adopting an interdisciplinary framework that integrates biophysical and social sciences will enhance the predictive capability of wildfire models and improve resilience planning and response strategies. Filling identified knowledge gaps—such as limited high-quality empirical fire behavior data and insufficient integration of social dynamics into modeling—will better prepare communities and ecosystems to cope with and adapt to EWEs. This inclusive approach underscores the necessity for collaboration across disciplines and sectors, essential to managing extreme wildfires in an era of increasing climatic and ecological uncertainty.

54 ENVIRONMENTAL SCIENCES↗

Fe protein docking transduces conformational changes to MoFe nitrogenase active site in a nucleotide-dependent manner

The reduction of dinitrogen to ammonia catalyzed by nitrogenase involves a complex series of events, including ATP hydrolysis, electron transfer, and activation of metal clusters for N 2 reduction. Early evidence shows that an essential part of the mechanism involves transducing information between the nitrogenase component proteins through conformational dynamics. Here, millisecond time-resolved hydrogen-deuterium exchange mass spectrometry was used to unravel peptide-level protein motion on the time scale of catalysis of Mo-dependent nitrogenase from Azotobacter vinelandii. Normal mode analysis calculations complemented this data, providing insights into the specific signal transduction pathways that relay information across protein interfaces at distances spanning 100 Å. Together, these results show that conformational changes induced by protein docking are rapidly transduced to the active site, suggesting a specific mechanism for activating the metal cofactor in the enzyme active site.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Correspondence between discrete and continuous models of excitable media: trigger waves

We present a theoretical framework for relating continuous partial differential equation (PDE) models of excitable media to discrete cellular automata (CA) models on a randomized lattice. These relations establish a quantitative link between the CA model and the specific physical system under study. We derive expressions for the CA model's plane wave speed, critical curvature, and effective diffusion constant in terms of the model's internal parameters (the interaction radius, excitation threshold, and time step). We then equate these expressions to the corresponding quantities obtained from solution of the PDEs (for a fixed excitability). This yields a set of coupled equations with a unique solution for the required CA parameter values. Here we restrict our analysis to "trigger" wave solutions obtained in the limiting case of a two-dimensional excitable medium with no recovery processes. We tested the correspondence between our CA model and two PDE models (the FitzHugh-Nagumo medium and a medium with a "sawtooth" nonlinear reaction source) and found good agreement with the numerical solutions of the PDEs. Our results suggest that the behavior of trigger waves is actually controlled by a small number of parameters.

Non-NASA Center↗