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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1984

Reflectance Modeling

A classical description of the one dimensional radiative transfer treatment of vegetation canopies was completed and the results were tested against measured prairie (blue grama) and agricultural canopies (soybean). Phase functions are calculated in terms of directly measurable biophysical characteristics of the canopy medium. While the phase functions tend to exhibit backscattering anisotropy, their exact behavior is somewhat more complex and wavelength dependent. A Monte Carlo model was developed that treats soil surfaces with large periodic variations in three dimensions. A photon-ray tracing technology is used. Currently, the rough soil surface is described by analytic functions and appropriate geometric calculations performed. A bidirectional reflectance distribution function is calculated and, hence, available for other atmospheric or canopy reflectance models as a lower boundary condition. This technique is used together with an adding model to calculate several cases where Lambertian leaves possessing anisotropic leaf angle distributions yield non-Lambertian reflectance; similar behavior is exhibited for simulated soil surfaces.

Smith, J. A.↗
DOE OSTI2021

Metalloprotein catalysis: structural and mechanistic insights into oxidoreductases from neutron protein crystallography

Metalloproteins catalyze a range of reactions, with enhanced chemical functionality due to their metal cofactor. The reaction mechanisms of metalloproteins have been experimentally characterized by spectroscopy, macromolecular crystallography and cryo-electron microscopy. An important caveat in structural studies of metalloproteins remains the artefacts that can be introduced by radiation damage. Photoreduction, radiolysis and ionization deriving from the electromagnetic beam used to probe the structure complicate structural and mechanistic interpretation. Neutron protein diffraction remains the only structural probe that leaves protein samples devoid of radiation damage, even when data are collected at room temperature. Additionally, neutron protein crystallography provides information on the positions of light atoms such as hydrogen and deuterium, allowing the characterization of protonation states and hydrogen-bonding networks. Neutron protein crystallography has further been used in conjunction with experimental and computational techniques to gain insight into the structures and reaction mechanisms of several transition-state metal oxidoreductases with iron, copper and manganese cofactors. Here, the contribution of neutron protein crystallography towards elucidating the reaction mechanism of metalloproteins is reviewed.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1997

Mechanosensitive channels of Escherichia coli: the MscL gene, protein, and activities

Although mechanosensory responses are ubiquitous and diverse, the molecular bases of mechanosensation in most cases remain mysterious MscL, a mechanosensitive channel of large conductance of Escherichia coli and its bacterial homologues are the first and currently only channel molecules shown to directly sense mechanical stretch of the membrane. In response to the tension conveyed via the lipid bilayer, MscL increases its open probability by several orders of magnitude. In the present review we describe the identification, cloning, and first sets of biophysical and structural data on this simplest mechanosensory molecule. We discovered a 2.5-ns mechanosensitive conductance in giant E. coli spheroplasts. Using chromatographies to enrich the target and patch clamp to assay the channel activity in liposome-reconstituted fractions, we identified the MscL protein and cloned the mscL gene. MscL comprises 136 amino acid residues (15 kDa), with two highly hydrophobic regions, and resides in the inner membrane of the bacterium. PhoA-fusion experiments indicate that the protein spans the membrane twice with both termini in the cytoplasm. Spectroscopic techniques show that it is highly helical. Expression of MscL tandems and covalent cross-linking suggest that the active channel complex is a homo-hexamer. We have identified several residues, which when deleted or substituted, affect channel kinetics or mechanosensitivity. Although unique when discovered, highly conserved MscL homologues in both gram-negative and gram-positive bacteria have been found, suggesting their ubiquitous importance among bacteria.

Non-NASA Center↗
NASA NTRS1985

Evaluation of a canopy reflectance model for LAI estimation through its inversion

A technique for estimating leaf area indices (LAIs) based on bidirectional canopy reflectance (CR) data is applied to three plant canopies: a naturally growing healthy soybean canopy; and a clumped and tufted orchardgrass canopy, respectively. The CR data were collected using a PARABOLA instrument which is capable of acquiring complete sky-and-ground looking hemispheres in 11 seconds. The model fit and LAI estimates were good for the soybean and clumped orchardgrass canopies, but poor for the tufted orchardgrass canopy when the maximum zenith angle was less than 50 percent. It is shown that the biophysical parameter estimation based on CR measurements applied well to homogeneous herbaceous vegetation types, while better CR models are needed to adequately represent discontinuous plant canopies.

Goel, N. S.↗
NASA NTRS1990

Physical basis for altered stem elongation rates in internode length mutants of Pisum

Biophysical parameters related to gibberellin (GA)-dependent stem elongation were examined in dark-grown stem-length genotypes of Pisum sativum L. The rate of internode expansion in these genotypes is altered due to recessive mutations which affect either the endogenous levels of, or response to, GA. The GA deficient dwarf L181 (ls), two GA insensitive semierectoides dwarfs NGB5865 and NGB5862 (lka and lkb, respectively) and the slender' line L197 (la crys), which is tall regardless of GA content, were compared to the wild-type tall cultivar, Torsdag. Osmotic pressure, estimated by vapor pressure osmometry, and turgor pressure, measured directly with a pressure probe, did not correlate with the differences in growth rate among the genotypes. Mechanical wall properties of frozen-thawed tissue were measured using a constant force assay. GA deficiency resulted in increased wall stiffness judged both on the basis of plastic compliance and plastic extensibility normalized for equal stem circumference. Plastic compliance was not reduced in the GA insensitive dwarfs, though lka reduced circumference-normalized plasticity. In contrast, in vivo wall relaxation, determined by the pressure-block technique, differed among genotypes in a manner which did correlate with extension rates. The wall yield threshold was 1 bar or less in the tall lines, but ranged from 3 to 6 bars in the dwarf genotypes. The results with the ls mutant indicate that GA enhances stem elongation by both decreasing the wall yield threshold and increasing the wall yield coefficient. In the GA-insensitive mutants, lka and lkb, the wall yield threshold is substantially elevated. Plants possessing lka may also possess a reduced wall yield coefficient.

NASA Discipline Number 29-20↗
NASA NTRS2010

Spectral Indices to Monitor Nitrogen-Driven Carbon Uptake in Field Corn

Climate change is heavily impacted by changing vegetation cover and productivity with large scale monitoring of vegetation only possible with remote sensing techniques. The goal of this effort was to evaluate existing reflectance (R) spectroscopic methods for determining vegetation parameters related to photosynthetic function and carbon (C) dynamics in plants. Since nitrogen (N) is a key constituent of photosynthetic pigments and C fixing enzymes, biological C sequestration is regulated in part by N availability. Spectral R information was obtained from field corn grown at four N application rates (0, 70, 140, 280 kg N/ha). A hierarchy of spectral observations were obtained: leaf and canopy with a spectral radiometer; aircraft with the AISA sensor; and satellite with EO-1 Hyperion. A number of spectral R indices were calculated from these hyperspectral observations and compared to geo-located biophysical measures of plant growth and physiological condition. Top performing indices included the R derivative index D730/D705 and the normalized difference of R750 vs. R705 (ND705), both of which differentiated three of the four N fertilization rates at multiple observation levels and yielded high correlations to these carbon parameters: light use efficiency (LUE); C:N ratio; and crop grain yield. These results advocate the use of hyperspectral sensors for remotely monitoring carbon cycle dynamics in managed terrestrial ecosystems.

Corp, Lawrence A.↗
DOE OSTI2023

Data-driven prediction of α IIb β 3 integrin activation paths using manifold learning and deep generative modeling

The integrin heterodimer is a transmembrane protein critical for driving cellular process and is a therapeutic target in the treatment of multiple diseases linked to its malfunction. Activation of integrin involves conformational transitions between bent and extended states. Some of the conformations that are intermediate between bent and extended states of the heterodimer have been experimentally characterized, but the full activation pathways remain unresolved both experimentally due to their transient nature and computationally due to the challenges in simulating rare barrier crossing events in these large molecular systems. An understanding of the activation pathways can provide new fundamental understanding of the biophysical processes associated with the dynamic interconversions between bent and extended states and unveil new putative therapeutic targets. In this work, we apply nonlinear manifold learning to coarse-grained molecular dynamics simulations of bent, extended, and two intermediate states of αI I b β3 integrin to learn a low-dimensional embedding of the configurational phase space. We then train deep generative models to learn an inverse mapping between the low-dimensional embedding and high-dimensional molecular space and use these models to interpolate the molecular configurations constituting the activation pathways between the experimentally characterized states. Furthermore, this work furnishes plausible predictions of integrin activation pathways and reports a generic and transferable multi-scale technique to predict transition pathways for biomolecular systems.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2004

Spatially Complete Global Surface Albedos Derived from Terra/MODIS Data

Spectral land surface albedo is an important parameter for describing the radiative properties of the Earth. Accordingly it reflects the consequences of natural and human interactions, such as anthropogenic, meteorological, and phenological effects, on global and local climatological trends. Consequently, albedos are integral parts in a variety of research areas, such as general circulation models (GCMs), energy balance studies, modeling of land use and land use change, and biophysical, oceanographic, and meteorological studies. Recent production of land surface anisotropy, diffuse bihemispherical (white-sky) albedo and direct beam directional hemispherical (black-sky) albedo from observations acquired by the MODIS instruments aboard NASA s Terra and Aqua satellite platforms have provided researchers with unprecedented spatial, spectral, and temporal information on the land surface's radiative characteristics. Cloud cover, which cutails retrievals, and the presence of ephemeral and seasonal snow limit the snow-free data to approximately half the global land surfaces on an annual equal-angle basis. This precludes the MOD43B3 albedo products from being used in some remote sensing and ground-based applications, climate models, and global change research projects. An ecosystem-dependent temporal interpolation technique is described that has been developed to fill missing or seasonally snow-covered data in the official MOD43B3 albedo product. The method imposes pixel-level and local regional ecosystem-dependent phenological behavior onto retrieved pixel temporal data in such a way as to maintain pixel-level spatial and spectral detail and integrity. The phenological curves are derived from statistics based on the MODIS MOD12Q1 IGBP land cover classification product geolocated with the MOD43B3 data. The resulting snow-free value-added products provide the scientific community with spatially and temporally complete global white- and black-sky surface albedo maps and statistics. These products are stored on 1'(approximately 10 km) and coarser resolution equal-angle grids, and are computed for the first seven MODIS wavelengths, ranging from 0.47 through 2.1 microns, and for three broadband wavelengths, 0.3-0.7,0.3-5.0 and 0.7-5.0 microns.

King, Michael D.↗
NASA NTRS1987

Wall relaxation and the driving forces for cell expansive growth

When water uptake by growing cells is prevented, the turgor pressure and the tensile stress in the cell wall are reduced by continued wall loosening. This process, termed in vivo stress relaxation, provides a new way to study the dynamics of wall loosening and to measure the wall yield threshold and the physiological wall extensibility. Stress relaxation experiments indicate that wall stress supplies the mechanical driving force for wall yielding. Cell expansion also requires water absorption. The driving force for water uptake during growth is created by wall relaxation, which lowers the water potential of the expanding cells. New techniques for measuring this driving force show that it is smaller than believed previously; in elongating stems it is only 0.3 to 0.5 bar. This means that the hydraulic resistance of the water transport pathway is small and that rate of cell expansion is controlled primarily by wall loosening and yielding.

NASA Program Space Biology↗
NASA NTRS2001

Comparison of F ratios generated from interphase and metaphase chromosome damage induced by high doses of low- and high-LET radiation

Although biophysical models predict a difference in the ratio of interchromosomal to intrachromosomal interarm exchanges (F ratio) for low- and high-LET radiations, few experimental data support this prediction. However, the F ratios in experiments to date have been generated using data on chromosome aberrations in samples collected at the first postirradiation mitosis, which may not be indicative of the aberrations formed in interphase after exposure to high-LET radiations. In the present study, we exposed human lymphocytes in vitro to 2 and 5 Gy of gamma rays and 3 Gy of 1 GeV/nucleon iron ions (LET = 140 keV/micrometer), stimulated the cells to grow with phytohemagglutinin (PHA), and collected the condensed chromosomes after 48 h of incubation using both chemically induced premature chromosome condensation (PCC) and the conventional metaphase techniques. The PCC technique used here condenses chromosomes mostly in the G(2) phase of the cell cycle. The F ratio was calculated using data on asymmetrical chromosome aberrations in both the PCC and metaphase samples. It was found that the F ratios were similar for the samples irradiated with low- and high-LET radiation and collected at metaphase. However, for irradiated samples assayed by PCC, the F ratio was found to be 8.2 +/- 2.0 for 5 Gy gamma rays and 5.2 +/- 0.9 for 3 Gy iron ions. The distribution of the aberrations indicated that, in the PCC samples irradiated with iron ions, most of the centric rings occurred in spreads containing five or more asymmetrical aberrations. These heavily damaged cells, which were either less likely to reach mitosis or may reach mitosis at a later time, were responsible for the difference in the F ratios generated from interphase and metaphase analysis after exposure to iron ions.

NASA Discipline Radiation Health↗
NASA NTRS2003

Multi-Decadal Pathfinder Data Sets of Global Land Biophysical Variables from AVHRR and MODIS and their Use in GCM Studies of Biogeophysics and Biogeochemistry

The problem of how the scale, or spatial resolution, of reflectance data impacts retrievals of vegetation leaf area index (LAI) and fraction absorbed photosynthetically active radiation (PAR) has been investigated. We define the goal of scaling as the process by which it is established that LAI and FPAR values derived from coarse resolution sensor data equal the arithmetic average of values derived independently from fine resolution sensor data. The increasing probability of land cover mixtures with decreasing resolution is defined as heterogeneity, which is a key concept in scaling studies. The effect of pixel heterogeneity on spectral reflectances and LAI/FPAR retrievals is investigated with 1 km Advanced Very High Resolution Radiometer (AVHRR) data aggregated to different coarse spatial resolutions. It is shown that LAI retrieval errors at coarse resolution are inversely related to the proportion of the dominant land cover in such pixel. Further, large errors in LAI retrievals are incurred when forests are minority biomes in non-forest pixels compared to when forest biomes are mixed with one another, and vice-versa. A physically based technique for scaling with explicit spatial resolution dependent radiative transfer formulation is developed. The successful application of this theory to scaling LAI retrievals from AVHRR data of different resolutions is demonstrated

Myneni, Ranga↗
DOE OSTI2022

A DNA molecular printer capable of programmable positioning and patterning in two dimensions

Nanoscale manipulation and patterning usually require costly and sensitive top-down techniques such as those used in scanning probe microscopies or in semiconductor lithography. DNA nanotechnology enables exploration of bottom-up fabrication and has previously been used to design self-assembling components capable of linear and rotary motion. In this work, we combine three independently controllable DNA origami linear actuators to create a nanoscale robotic printer. The two-axis positioning mechanism comprises a moveable gantry, running on parallel rails, threading a mobile sleeve. We show that the device is capable of reversibly positioning a write head over a canvas through the addition of signaling oligonucleotides. We demonstrate “write” functionality by using the head to catalyze a local DNA strand–exchange reaction, selectively modifying pixels on a canvas. Furthermore, this work demonstrates the power of DNA nanotechnology for creating nanoscale robotic components and could find application in surface manufacturing, biophysical studies, and templated chemistry.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS2006

Spatially Complete Global Surface Albedos Derived from Terra/MODIS Data

Spectral land surface albedo is an important parameter for describing the radiative properties of the Earth. Accordingly it reflects the consequences of natural and human interactions, such as anthropogenic, meteorological, and phenological effects, on global and local climatological trends. Consequently, albedos are integral parts in a variety of research areas, such as general circulation models (GCMs), energy balance studies, modeling of land use and land use change, and biophysical, oceanographic, and meteorological studies. , Over five years of land surface anisotropy, diffuse bihemispherical (white-sky) albedo and direct beam directional hemispherical (black-sky) albedo from observations acquired by the MODIS instruments aboard NASA s Terra and Aqua satellite platforms have provided researchers with unprecedented spatial, spectral, and temporal information on the land surface s radiative characteristics. However, roughly 30% of the global land surface, on an annual equal-angle basis, is obscured due to persistent and transient cloud cover, while another 207% is obscured due to ephemeral and seasonal snow effects. This precludes the MOD43B3 albedo products from being directly used in some remote sensing and ground-based applications, climate models, and global change research projects. To provide researchers with the requisite spatially complete global snow-free land surface albedo dataset, an ecosystem-dependent temporal interpolation technique was developed to fill missing or lower quality data and snow covered values from the official MOD43B3 dataset with geophysically realistic values. The method imposes pixel-level and local regional ecosystem-dependent phenological behavior onto retrieved pixel temporal data in such a way as to maintain pixel-level spatial and spectral detail and integrity. The phenological curves are derived from statistics based on the MODIS MOD12Q1 IGBP land cover classification product geolocated with the MOD43B3 data.

King, Michael D.↗
DOE OSTI2024

Ligand-Based Compound Activity Prediction via Few-Shot Learning

Predicting the activities of new compounds against biophysical or phenotypic assays based on the known activities of one or a few existing compounds is a common goal in early stage drug discovery. This problem can be cast as a “few-shot learning” challenge, and prior studies have developed few-shot learning methods to classify compounds as active versus inactive. However, the ability to go beyond classification and rank compounds by expected affinity is more valuable. We describe Few-Shot Compound Activity Prediction (FS-CAP), a novel neural architecture trained on a large bioactivity data set to predict compound activities against an assay outside the training set, based on only the activities of a few known compounds against the same assay. Our model aggregates encodings generated from the known compounds and their activities to capture assay information and uses a separate encoder for the new compound whose activity is to be predicted. The new method provides encouraging results relative to traditional chemical-similarity-based techniques as well as other state-of-the-art few-shot learning methods in tests on a variety of ligand-based drug discovery settings and data sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

How μ-opioid receptor recognizes fentanyl

Abstract Roughly half of the drug overdose-related deaths in the United States are related to synthetic opioids represented by fentanyl which is a potent agonist of mu-opioid receptor (mOR). In recent years, X-ray crystal structures of mOR in complex with morphine derivatives have been determined; however, structural basis of mOR activation by fentanyl-like opioids remains lacking. Exploiting the X-ray structure of BU72-bound mOR and several molecular simulation techniques, we elucidated the detailed binding mechanism of fentanyl. Surprisingly, in addition to the salt-bridge binding mode common to morphinan opiates, fentanyl can move deeper and form a stable hydrogen bond with the conserved His297 6.52 , which has been suggested to modulate mOR’s ligand affinity and pH dependence by previous mutagenesis experiments. Intriguingly, this secondary binding mode is only accessible when His297 6.52 adopts a neutral HID tautomer. Alternative binding modes may represent a general mechanism in G protein-coupled receptor-ligand recognition.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2004

Anthropogenic Land-use Change and the Dynamics of Amazon Forest Biomass

This project was focused on assessing the effects of prevailing land uses, such as habitat fragmentation, selective logging, and fire, on biomass and carbon storage in Amazonian forests, and on the dynamics of carbon sequestration in regenerating forests. Ancillary goals included developing GIs models to help predict the future condition of Amazonian forests, and assessing the effects of anthropogenic climate change and ENS0 droughts on intact and fragmented forests. Ground-based studies using networks of permanent plots were linked with remote-sensing data (including Landsat TM and AVHRR) at regional scales, and higher-resolution techniques (IKONOS imagery, videography, LIDAR, aerial photographs) at landscape and local scales. The project s specific goals were quite eclectic and included: Determining the effects of habitat fragmentation on forest dynamics, floristic composition, and the various components of above- and below-ground biomass. Assessing historical and physical factors that affect trajectories of forest regeneration and carbon sequestration on abandoned lands. Extrapolating results from local studies of biomass dynamics in fragmented and regenerating forests to landscape and regional scales in Amazonia, using remote sensing and GIS. Testing the hypothesis that intact Amazonian forests are functioning as a significant carbon sink. Examining destructive synergisms between forest fragmentation and fire. Assessing the short-term impacts of selective logging on aboveground biomass. Developing GIS models that integrate current spatial data on forest cover, deforestation, logging, mining, highway and roads, navigable rivers, vulnerability to wild fires, protected areas, and existing and planned infrastructure projects, in an effort to predict the future condition of Brazilian Amazonian forests over the next 20-25 years. Devising predictive spatial models to assess the influence of varied biophysical and anthropogenic predictors on Amazonian deforestation.

Laurance, William F.↗
NASA NTRS1988

Mechanism of rapid suppression of cell expansion in cucumber hypocotyls after blue-light irradiation

Rapid suppression of hypocotyl elongation by blue light in cucumber (Cucumis sativus L.) was studied to examine possible hydraulic and wall changes responsible for diminished growth. Cell-sap osmotic pressure, measured by vapor-pressure osmometry, was not decreased by blue light; turgor pressure, measured by the pressure-probe technique, remained constant during the growth inhibition; and stem hydraulic conductance, measured by dynamic and static methods, was likewise unaffected by blue light. Wall yielding properties were assessed by the pressure-block technique for in-vivo stress relaxation. Blue light reduced the initial rate of relaxation by 77%, but had little effect on the final amount of relaxation. The results demonstrate that blue irradiation acts to decrease the wall yielding coefficient, but not the yield threshold. Stress-strain (Instron) analysis showed that irradiation of the seedlings had little effect on the mechanical extensibilities of the isolated wall. The results indicate that blue light can reduce cell-wall loosening without affecting bulk viscoelastic properties, and indicate a chemorheological mechanism of cell-wall expansion.

NASA Discipline Number 40-30↗
DOE OSTI2023

Ensuring thermodynamic consistency with invertible coarse-graining

Coarse-grained models are a core computational tool in theoretical chemistry and biophysics. A judicious choice of a coarse-grained model can yield physical insights by isolating the essential degrees of freedom that dictate the thermodynamic properties of a complex, condensed-phase system. The reduced complexity of the model typically leads to lower computational costs and more efficient sampling compared with atomistic models. Designing “good” coarse-grained models is an art. Generally, the mapping from fine-grained configurations to coarse-grained configurations itself is not optimized in any way; instead, the energy function associated with the mapped configurations is. In this work, we explore the consequences of optimizing the coarse-grained representation alongside its potential energy function. We use a graph machine learning framework to embed atomic configurations into a low-dimensional space to produce efficient representations of the original molecular system. Because the representation we obtain is no longer directly interpretable as a real-space representation of the atomic coordinates, we also introduce an inversion process and an associated thermodynamic consistency relation that allows us to rigorously sample fine-grained configurations conditioned on the coarse-grained sampling. We illustrate that this technique is robust, recovering the first two moments of the distribution of several observables in proteins such as chignolin and alanine dipeptide.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗