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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
NASA NTRS2023

Development of Level of Detail System and First-Person Camera for the GCAS Visualization Suite

The use of data-driven simulations has become standard practice as part of planning for future space missions. These simulations allow visualizing the data interactively to show what the data represents, as well as the importance of the data in the context of the mission. Using this visualized data can enhance users’ understanding of it and accelerate analysis efforts related to missions planned around it. Three-dimensional (3D) visualization software was developed to allow creating 3D representations of various communication systems, as well as the physical terrain of the Moon, for upcoming missions. The goal of this software development effort was to create interactive visualization capabilities in the Glenn Research Center Communication Analysis Suite (GCAS) using data exported from MATLAB® (MathWorks, Inc.) scripts. This software had the functionality to visualize the line of sight and dynamic link margins of the communication satellites orbiting the Earth and the Moon. One important addition to this was the visualization of the terrain data located within the GeoTIFF files, which were produced in an effort to understand the Moon’s terrain. Proper displacement values of this data have to be visualized to showcase where craters are located and how the shadow casting works with said craters at different points of the day, as well as analysis of possible landing sites for future lunar expeditions. The graphics library coded in JavaScript, three.js, had been previously selected for developing this visualization software. The software was revised to conform to modern standards, then further developed to convert the MATLAB® data into JavaScript 3D objects and Blender GL Transmission Format Binary file (GLB) objects, which were to be imported into the scene. In the process, a variety of other testing projects were created to be combined with this project at a later point; these included the first-person camera movements around spherical objects to portray human movement around the Moon, GeoTIFF loading methods, data transfer methods for incorporating the elevation data into the scene, and level of detail (LOD) capabilities to decrease memory usage and rendering time.

Visualization↗
DOE OSTI2025

CryoDRGN-AI: neural ab initio reconstruction of challenging cryo-EM and cryo-ET datasets

Proteins and other biomolecules form dynamic macromolecular machines that are tightly orchestrated to move, bind, and perform chemistry. Cryo-electron microscopy (cryo-EM) and cryo-electron tomography (cryo-ET) can access the intrinsic heterogeneity of these complexes and are therefore key tools for understanding their function. However, 3D reconstruction of the collected imaging data presents a challenging computational problem, especially without any starting information, a setting termed ab initio reconstruction. Here, in this study, we introduce cryoDRGN-AI, a method leveraging an expressive neural representation and combining an exhaustive search strategy with gradient-based optimization to process challenging heterogeneous datasets. Using cryoDRGN-AI, we reveal new conformational states in large datasets, reconstruct previously unresolved motions from unfiltered datasets, and demonstrate ab initio reconstruction of biomolecular complexes from in situ data. With this expressive and scalable model for structure determination, we hope to unlock the full potential of cryo-EM and cryo-ET as a high-throughput tool for structural biology and discovery.

Levy, Axel [Stanford Univ., CA (United States); SL↗
DOE OSTI2025

Integrated structural model of the palladin–actin complex using XL ‐ MS , docking, NMR , and SAXS

Abstract Palladin is an actin‐binding protein that accelerates actin polymerization and is linked to the metastasis of several types of cancer. Previously, three lysine residues in an immunoglobulin‐like domain of palladin have been identified as essential for actin binding. However, it is still unknown where palladin binds to F‐actin. Evidence that palladin binds to the sides of actin filaments to facilitate branching is supported by our previous study showing that palladin was able to compensate for Arp2/3 in the formation of Listeria actin comet tails. Here, we used chemical crosslinking to covalently link palladin and F‐actin residues based on spatial proximity. Samples were then enzymatically digested, separated by liquid chromatography, and analyzed by tandem mass spectrometry. Peptides containing the crosslinks and specific residues involved were then identified for input to the HADDOCK docking server to model the most likely binding conformation. Small‐angle x‐ray scattering was used to provide further insight into palladin flexibility and the binding interface, and NMR spectra identified potential interactions between palladin's Ig domains. Our final structural model of the F‐actin:palladin complex revealed how palladin interacts with and stabilizes F‐actin at the interface between two actin monomers. Three actin residues that were identified in this study also appear commonly in the actin‐binding interface with other proteins such as myotilin, myosin, and tropomodulin. An accurate structural representation of the complex between palladin and actin extends our understanding of palladin's role in promoting cancer metastasis through the regulation of actin dynamics.

Sargent, Rachel [Department of Chemistry and Bioch↗
DOE OSTI2025

The congenital APOA1 K107del mutation disrupts the lipid-free conformation of monomeric APOA1 and impairs oligomerization

Apolipoprotein A-I (APOA1) oligomerization is thought to be essential for high-density lipoprotein (HDL) formation and metabolism. Naturally occurring mutations can disrupt normal APOA1 folding and self-association, leading to dysfunctional HDL formation and cardiovascular disease. The congenital APOA1 variant p.K131del (APOA1 K107del ) has been associated with cardiovascular pathologies such as low HDL-cholesterol levels and aortic amyloidosis, and multiple studies indicate structural changes in APOA1 conformation underlie associated dysfunction. In the current study, we confirmed that APOA1 K107del exhibits no notable defect in lipid-binding. However, using polyacrylamide gel electrophoresis (PAGE) and size-exclusion chromatography (SEC), we found that loss of lysine 107 resulted in a remarkable shift in the distribution of APOA1 oligomers with a much higher proportion of monomers present in APOA1 K107del compared to wild-type APOA1. Further investigation using quantitative cross-linking revealed a major disruption of interactions in helical regions reported to participate in domain swaps necessary for proper self-association. This structural disruption appears to impair N- and C-termini interactions and dynamics that lead to non-specific aggregation. In conclusion, these findings support the hypothesis that lysine 107 is critical for proper folding and self-association of lipid-free APOA1 which could impact HDL biogenesis.

APOA1 (p.K131del)↗
NASA NTRS2014

An Intrinsic Fiber-Optic Sensor for Structure Lightning Current Measurement

An intrinsic optical-fiber sensor based on Faraday Effect is developed that is highly suitable for measuring lightning current on aircraft, towers and complex structures. Originally developed specifically for aircraft installations, it is light-weight, non-conducting, structure conforming, and is immune to electromagnetic interference, hysteresis and saturation. It can measure total current down to DC. When used on lightning towers, the sensor can help validate other sensors and lightning detection network measurements. Faraday Effect causes light polarization to rotate when the fiber is exposed to a magnetic field in the direction of light propagation. Thus, the magnetic field strength can be determined from the light polarization change. By forming closed fiber loops and applying Ampere's law, measuring the total light rotation yields the total current enclosed. A broadband, dual-detector, reflective polarimetric scheme allows measurement of both DC component and AC waveforms with a 60 dB dynamic range. Two systems were built that are similar in design but with slightly different sensitivities. The 1310nm laser system can measure 300 A - 300 kA, and has a 15m long sensing fiber. It was used in laboratory testing, including measuring current on an aluminum structure simulating an aircraft fuselage or a lightning tower. High current capabilities were demonstrated up to 200 kA at a lightning test facility. The 1550nm laser system can measure 400 A - 400 kA and has a 25m fiber length. Used in field measurements, excellent results were achieved in the summer of 2012 measuring rocket-triggered lightning at the International Center for Lightning Research and Testing (ICLRT), Camp Blanding, Florida. In both systems increased sensitivity can be achieved with multiple fiber loops. The fiber optic sensor provides many unique capabilities not currently possible with traditional sensors. It represents an important new tool for lightning current measurement where low weight, complex shapes, large structure dimension, large current, and low frequency capabilities are important considerations.

Nguyen, Truong X.↗
NASA NTRS2016

Unmanned Aerial Systems Traffic Management (UTM): Safely Enabling UAS Operations in Low-Altitude Airspace

Currently, there is no established infrastructure to enable and safely manage the widespread use of low-altitude airspace and UAS flight operations. Given this, and understanding that the FAA faces a mandate to modernize the present air traffic management system through computer automation and significantly reduce the number of air traffic controllers by FY 2020, the FAA maintains that a comprehensive, yet fully automated UAS traffic management (UTM) system for low-altitude airspace is needed. The concept of UTM is to begin by leveraging concepts from the system of roads, lanes, stop signs, rules and lights that govern vehicles on the ground today. Building on its legacy of work in air traffic management (ATM), NASA is working with industry to develop prototype technologies for a UAS Traffic Management (UTM) system that would evolve airspace integration procedures for enabling safe, efficient low-altitude flight operations that autonomously manage UAS operating in an approved low-altitude airspace environment. UTM is a cloud-based system that will autonomously manage all traffic at low altitudes to include UASs being operated beyond visual line of sight of an operator. UTM would thus enable safe and efficient flight operations by providing fully integrated traffic management services such as airspace design, corridors, dynamic geofencing, severe weather and wind avoidance, congestion management, terrain avoidance, route planning re-routing, separation management, sequencing spacing, and contingency management. UTM removes the need for human operators to continuously monitor aircraft operating in approved areas. NASA envisions concepts for two types of UTM systems. The first would be a small portable system, which could be moved between geographical areas in support of operations such as precision agriculture and public safety. The second would be a Persistent system, which would support low-altitude operations in an approved area by providing continuous automated coverage. Both would require persistent communication, navigation, and surveillance (CNS) coverage to track, ensure, and monitor conformance. UTM is creating an airspace management tool that allows the ATM system to accommodate the number of UAS that will operate in the low altitude airspace. The analogy is just because we have a car, whether its autonomous or someone is driving, does not diminish the need for a road or road signs or rules of the road.

traffic management↗
NASA NTRS2012

Understanding Differences in Upper Stratospheric Ozone Response to Changes in Chlorine and Temperature as Computed Using CCMVal Models

Projections of future ozone levels are made using models that couple a general circulation model with a representation of atmospheric photochemical processes, allowing interactions among photochemical processes, radiation, and dynamics. Such models are known as chemistry and climate models (CCMs). Although developed from common principles and subject to the same boundary conditions, simulated ozone time series vary for projections of changes in ozone depleting substances (ODSs) and greenhouse gases. In the upper stratosphere photochemical processes control ozone level, and ozone increases as ODSs decrease and temperature decreases due to greenhouse gas increase. Simulations agree broadly but there are quantitative differences in the sensitivity of ozone to chlorine and to temperature. We obtain insight into these differences in sensitivity by examining the relationship between the upper stratosphere annual cycle of ozone and temperature as produced by a suite of models. All simulations conform to expectation in that ozone is less sensitive to temperature when chlorine levels are highest because chlorine catalyzed loss is nearly independent of temperature. Differences in sensitivity are traced to differences in simulated temperature, ozone and reactive nitrogen when chlorine levels are close to background. This work shows that differences in the importance of specific processes underlie differences in simulated sensitivity of ozone to composition change. This suggests a) the multi-model mean is not a best estimate of the sensitivity of upper ozone to changes in ODSs and temperature; b) the spread of values is not an appropriate measure of uncertainty.

Douglass, A. R.↗
DOE OSTI2024

Dynamical edge modes and entanglement in Maxwell theory

Abstract Previous work on black hole partition functions and entanglement entropy suggests the existence of “edge” degrees of freedom living on the (stretched) horizon. We identify a local and “shrinkable” boundary condition on the stretched horizon that gives rise to such degrees of freedom. They can be interpreted as the Goldstone bosons of gauge transformations supported on the boundary, with the electric field component normal to the boundary as their symplectic conjugate. Applying the covariant phase space formalism for manifolds with boundary, we show that both the symplectic form and Hamiltonian exhibit a bulk-edge split. We then show that the thermal edge partition function is that of a codimension-two ghost compact scalar living on the horizon. In the context of a de Sitter static patch, this agrees with the edge partition functions found by Anninos et al. in arbitrary dimensions. It also yields a 4D entanglement entropy consistent with the conformal anomaly. Generalizing to Proca theory, we find that the prescription of Donnelly and Wall reproduces existing results for its edge partition function, while its classical phase space does not exhibit a bulk-edge split.

Physics↗
DOE OSTI2025

The Role of Asparagine as a Gatekeeper Residue in the Selective Binding of Rare Earth Elements by Lanthanide‐Binding Peptides

Abstract Lanthanide‐binding tag (LBT) peptides selectively complex lanthanide cations (Ln 3+ ) in their binding pockets and are promising for lanthanide separation. However, designing LBTs that selectively target specific Ln 3+ cations remains a challenge due to limited molecular‐level understanding and control of interactions within the lanthanide‐binding pocket. In this study, we reveal that the N5 asparagine residue acts as a gatekeeper in the binding pocket, resulting in a 100‐fold selectivity for smaller Lu 3+ over larger La 3+ cations. Nuclear magnetic resonance spectroscopy and molecular dynamics simulations show that the N5 residue weakly binds to the larger La 3+ cation, permitting H 2 O molecules inside the pocket. For the smaller Lu 3+ cations, the N5 residue forms an inter‐arm hydrogen bond with the E14 glutamic acid residue, locking the Lu 3+ cation in the pocket and preventing H 2 O infiltration. Mutating the N5 asparagine to a D5 aspartic acid prevents such a hydrogen bond, eliminating the gatekeeping mechanism and precipitously reducing selectivity. The resulting binding affinity to Ln 3+ cations is non‐monotonic but generally increases with cation size. These results suggest a molecular design paradigm: the reduced affinity for larger lanthanides is due to open pocket conformations, while the selectivity of smaller Ln 3+ cations over larger ones is due to the gatekeeping hydrogen bond.

Chemistry↗
NASA NTRS2009

NASA Tech Briefs, October 2009

Topics covered include: Light-Driven Polymeric Bimorph Actuators; Guaranteeing Failsafe Operation of Extended-Scene Shack-Hartmann Wavefront Sensor Algorithm; Cloud Water Content Sensor for Sounding Balloons and Small UAVs; Pixelized Device Control Actuators for Large Adaptive Optics; T-Slide Linear Actuators; G4FET Implementations of Some Logic Circuits; Electrically Variable or Programmable Nonvolatile Capacitors; System for Automated Calibration of Vector Modulators; Complementary Paired G4FETs as Voltage-Controlled NDR Device; Three MMIC Amplifiers for the 120-to-200 GHz Frequency Band; Low-Noise MMIC Amplifiers for 120 to 180 GHz; Using Ozone To Clean and Passivate Oxygen-Handling Hardware; Metal Standards for Waveguide Characterization of Materials; Two-Piece Screens for Decontaminating Granular Material; Mercuric Iodide Anticoincidence Shield for Gamma-Ray Spectrometer; Improved Method of Design for Folding Inflatable Shells; Ultra-Large Solar Sail; Cooperative Three-Robot System for Traversing Steep Slopes; Assemblies of Conformal Tanks; Microfluidic Pumps Containing Teflon[Trademark] AF Diaphragms; Transparent Conveyor of Dielectric Liquids or Particles; Multi-Cone Model for Estimating GPS Ionospheric Delays; High-Sensitivity GaN Microchemical Sensors; On the Divergence of the Velocity Vector in Real-Gas Flow; Progress Toward a Compact, Highly Stable Ion Clock; Instruments for Imaging from Far to Near; Reflectors Made from Membranes Stretched Between Beams; Integrated Risk and Knowledge Management Program -- IRKM-P; LDPC Codes with Minimum Distance Proportional to Block Size; Constructing LDPC Codes from Loop-Free Encoding Modules; MMICs with Radial Probe Transitions to Waveguides; Tests of Low-Noise MMIC Amplifier Module at 290 to 340 GHz; and Extending Newtonian Dynamics to Include Stochastic Processes.

Source record↗
NASA NTRS2022

Trajectory Specification Applied to Terminal Airspace

Despite major efforts to automate air traffic control (ATC), it is still performed by humans today. The complexity and safety-criticality of ATC makes it very difficult to safely automate, but it must be automated to increase airspace capacity (the density of traffic that can be safely managed) and airport throughput (the number of arrivals and departures that an airport can safely handle in a given period of time) beyond what is possible with human controllers. This paper presents the Trajectory Specification (TS) concept, which can help to safely automate ATC. TS is a method of specifying aircraft trajectories such that the position at any given time in flight is restricted to a precisely defined bounding space, removing all ambiguity as to where the flight is allowed to be. The bounding space or volume is determined by tolerances relative to a reference trajectory (position as a function of time). The tolerances are dynamic and are based on the aircraft navigation capabilities and the traffic situation. The tolerances can be a piecewise linear function of time or distance along the route, allowing the tolerances to vary as needed, typically increasing with time for departures and decreasing for arrivals. A Trajectory Specification Language (TSL) is proposed for communicating trajectories from aircraft to ATC as requests and from ATC to aircraft as assignments. The TS concept requires a new generation of airborne Flight Management Systems (FMS) that understand the TSL and can fly the assigned trajectories, but this paper focuses on the ATC functions and the prototype ATC algorithms and software that were developed to test the TS concept. Assuming conformance, TS can guarantee safe separation for an arbitrary length of time even in the event of an ATC system or communication outage. It can help to achieve the high level of safety and reliability needed for ATC automation, and it can also reduce the reliance on ATC backup systems for tactical conflict detection and resolution during normal operation. TS can be applied to any controlled airspace, including enroute, terminal, and urban airspace, but this paper presents algorithms and software for arrival spacing and conflict detection and resolution in the terminal airspace serving a major airport. In a fast-time simulation of a full day of traffic in a major terminal airspace, all conflicts were resolved in near real time, demonstrating the computational feasibility and the preliminary operational feasibility of the TS concept. This paper is a compilation of previous papers, and it adds significant information that was omitted from those papers due to length limitations. It also updates some of the results of those earlier papers due to algorithm refinements and corrections of minor software errors.

air traffic control, trajectory↗
NASA NTRS1985

Aerodynamic properties of turbulent combustion fields

Flow fields involving turbulent flames in premixed gases under a variety of conditions are modeled by the use of a numerical technique based on the random vortex method to solve the Navier-Stokes equations and a flame propagation algorithm to trace the motion of the front and implement the Huygens principle, both due to Chorin. A successive over-relaxation hybrid method is applied to solve the Euler equation for flows in an arbitrarily shaped domain. The method of images, conformal transformation, and the integral-equation technique are also used to treat flows in special cases, according to their particular requirements. Salient features of turbulent flame propagation in premixed gases are interpreted by relating them to the aerodynamic properties of the flow field. Included among them is the well-known cellular structure of flames stabilized by bluff bodies, as well as the formation of the characteristic tulip shape of flames propagating in ducts. In its rudimentary form, the mechanism of propagation of a turbulent flame is shown to consist of: (1) rotary motion of eddies at the flame front, (2) self-advancement of the front at an appropriate normal burning speed, and (3) dynamic effects of expansion due to exothermicity of the combustion reaction. An idealized model is used to illustrate these fundamental mechanisms and to investigate basic aerodynamic features of flames in premixed gases. The case of a confined flame stabilized behind a rearward-facing step is given particular care and attention. Solutions are shown to be in satisfactory agreement with experimental results, especially with respect to global properties such as the average velocity profiles and reattachment length.

Hsiao, C. C.↗
DOE OSTI2026

Structural Mechanism of an Efficacy Photoswitch Targeting the β 2 ‐adrenergic Receptor

The field of photopharmacology develops light-responsive drugs that can modulate protein activity, enabling precise and dynamic investigations of their roles in health and disease. Adrenergic receptors are prominent targets for this approach because they are prototypical G protein-coupled receptors with high clinical relevance in bronchial and cardiovascular diseases. Here, we employed the azobenzene-based compound photoazolol-1 in combination with time-resolved serial crystallography at X-ray free-electron lasers to resolve the molecular mechanisms by which photoswitchable β-blockers modulate activity of the β 2 -adrenoceptor (β 2 AR). Time-resolved structures of the receptor bound to trans-photoazolol-1 (pre-photoconversion), a strained intermediate in the nanosecond range, and the fully photoisomerized cis-photoazolol-1 reveal how isomerization of the azobenzene moiety induces distinct conformational changes within the orthosteric ligand binding pocket. Within seconds, light-excited photoazolol-1 adopts a new binding pose, altering interactions with extracellular loop 2 and shifting the positions of transmembrane helices 5, 6, and 7. Functional assays of β 2 AR in cellular membranes show that photoazolol-1 acts as an efficacy photoswitch, changing from an inverse agonist to a neutral antagonist upon isomerization without leaving the binding pocket. In combination, these findings suggest a molecular mechanism for activity modulation via efficacy photoswitches and provide a framework for designing ligands that exploit light-driven transitions within the binding pocket to achieve spatiotemporal control of receptor function.

G protein-coupled receptors↗
DOE OSTI2024

Highly multiplexed design of an allosteric transcription factor to sense new ligands

Allosteric transcription factors (aTF) regulate gene expression through conformational changes induced by small molecule binding. Although widely used as biosensors, aTFs have proven challenging to design for detecting new molecules because mutation of ligand-binding residues often disrupts allostery. Here, we develop Sensor-seq, a high-throughput platform to design and identify aTF biosensors that bind to non-native ligands. We screen a library of 17,737 variants of the aTF TtgR, a regulator of a multidrug exporter, against six non-native ligands of diverse chemical structures – four derivatives of the cancer therapeutic tamoxifen, the antimalarial drug quinine, and the opiate analog naltrexone – as well as two native flavonoid ligands, naringenin and phloretin. Sensor-seq identifies biosensors for each of these ligands with high dynamic range and diverse specificity profiles. The structure of a naltrexone-bound design shows shape-complementary methionine-aromatic interactions driving ligand specificity. To demonstrate practical utility, we develop cell-free detection systems for naltrexone and quinine. Sensor-seq enables rapid and scalable design of new biosensors, overcoming constraints of natural biosensors.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

SENTRA: A Modular Computational Graph Framework for Critical Mineral and Materials Supply Chains: Part I: Network Construction Latent-Quantity Estimation, and Temporal Graph Forecasting

Global supply chains for critical minerals and materials are complex, evolving networks of countries, products, production stages, and trade relationships. Existing analytical approaches are limited by fragmented data and static network representations that do not capture the dynamic production dependencies linking raw materials, intermediate products, and final goods across multiple countries. Trade and production statistics provide only a partial view of domestic production, inventories, and material flows, making it difficult to identify indirect sourcing pathways, hidden dependencies, and embedded foreign exposures. This paper introduces the Supply Chain Exposure Network Tracking and Risk Assessment (SENTRA) framework, a modular graph-based computational framework for constructing, analyzing, and forecasting dynamic supply chain networks. As the first paper in a three-part methodological series, it establishes the computational foundation of SENTRA by constructing a temporal attributed multi-relational graph whose nodes represent product–country pairs and whose edges encode observed trade and within-country value-chain relationships. Statistical estimation and constrained optimization recover latent production, final demand, and product input dependency coefficients while enforcing economic accounting constraints. Graph-derived exposure measures quantify direct, transshipment, value-chain, and multi-hop supply chain dependencies independently of the forecasting model. A temporal graph forecasting architecture based on a relational graph neural network then forecasts the evolution of the graph under mass-balance constraints with distribution-free conformal uncertainty quantification. Validation on the global aluminum supply chain shows that the learned graph representations recover economically meaningful supply chain structure, accurately forecast out-of-sample trade relationships, and produce well-calibrated prediction intervals. Subsequent papers apply this computational foundation to exposure assessment, disruption analysis, and scenario-based policy analysis, and extend the framework to multimaterial supply chain modeling and decision support.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Two splits, three ways: advances in double splitting quenches

In this work we introduce a method for calculating holographic duals of BCFTs with more than two boundaries. We apply it to calculating the dynamics of entanglement entropy in a 1+1d CFT that is instantaneously split into multiple segments and calculate the entanglement entropy as a function of time for the case of two splits, showing that our approach reproduces earlier results for the double split case. Our manuscript lays the groundwork for future calculations of the entanglement entropy for more than two splits and systems at nonzero temperature.

AdS-CFT correspondence↗
NASA NTRS2003

Structural Basis for Flip-Flop Action of Thiamin Pyrophosphate-Dependent Enzymes Revealed by Human Pyruvate Dehydrogenase

Thiamin pyrophosphate (TPP), the biologically active form of vitamin BI, is a cofactor of enzymes catalyzing reactions involving the cleavage of a carbon-carbon bond adjacent to an oxo group. TPP-dependent enzymes show a common mechanism of TPP activation by: (1) forming the ionic N-H...O(sup -) hydrogen bonding between the N1' atom of the aminopirymidine ring of the coenzyme and intrinsic gamma-carboxylate group of glutamate and (2) imposing an "active" V-conformation that brings the N4' atom of the aminopirymidine to the distance required for the intramolecular C-H.. .N hydrogen bonding with the thiazolium C2 atom. Within these two hydrogen bonds that rapidly exchange protons, protonation of the N1' atom is strictly coordinated with the deprotonation of the 4' -amino group and eventually abstraction of the proton from C2. The human pyruvate dehydrogenase Elp, component of human pyruvate dehydrogenase complex, catalyzes the irreversible decarboxylation of the pyruvate followed by the reductive acetylation of the lipoyl group of dihydrolipoyl acyltransferase. Elp is alpha(sub 2)beta(sub2)-heterotetrameric with a molecular mass of I54 kDa, which has two catalytic sites, each providing TPP and magnesium ion as cofactors and each formed on the interface between the PP and PYR domains. The dynamic nonequivalence of two otherwise chemically equivalent catalytic sites has been observed and the flip-flop mechanism was suggested, according to which two active sites affect each other and in which different steps of the catalytic reaction are performed in each of the sites at any given moment. Based on specific futures of human pyruvate dehydrogenase including rigid and flexible connections between domains that bind the cofactor we propose a mechanistic model for the flip-flop action of this enzyme. We postulate that the dynamic protein environment drives the exchange of tautomers in the 4' -aminopyrimidine ring of the cofactor through a concerted shuttl-like motion of tightly connected domains. The dynamic exchange of those tautomers, in turns, is required during the reactions of pyruvate decarboxylation and reductive acetylation of lipoamide. Thus the shuttle-like motion of the domains is coordinated with the reactions of decarboxylation and acetylation, which are carried out in each of the cofactor sites resulting in a flip-flop action of the enzyme. The structure-derived mechanism of action of human pyruvate dehydrogenase may be likely common for other TPP-dependent enzymes.

Dominiak, Paulina↗
NASA NTRS2009

One-Hundred-km-Scale Basins on Enceladus: Evidence for an Active Ice Shell

Stereo-derived topographic mapping of 50% of Enceladus reveals at least 6 large-scale, ovoid depressions (basins) 90-175 km across and 800-to-1500 m deep and uncorrelated with geologic boundaries. Their shape and scale are inconsistent with impact, geoid deflection, or with dynamically supported topography. Isostatic thinning of Enceladus ice shell associated with upwellings (and tidally-driven ice melting) can plausibly account for the basins. Thinning implies upwarping of the base of the shell of 10-20 km beneath the depressions, depending on total shell thickness; loss of near-surface porosity due to enhanced heat flow may also contribute to basin lows. Alternatively, the basins may overly cold, inactive, and hence denser ice, but thermal isostasy alone requires thermal expansion more consistent with clathrate hydrate than water ice. In contrast to the basins, the south polar depression (SPD) is larger (~350 wide) and shallower (~0.4-to-0.8 km deep) and correlates with the area of tectonic deformation and active resurfacing. The SPD also differs in that the floor is relatively flat (i.e., conforms roughly to the global triaxial shape, or geoid) with broad, gently sloping flanks. The relative flatness across the SPD suggests that it is in or near isostatic equilibrium, and underlain by denser material, supporting the polar sea hypothesis of Collins and Goodman. Near flatness is also predicted by a crustal spreading origin for the "tiger stripes (McKinnon and Barr 2007, Barr 2008); the extraordinary, high CIRS heat flows imply half-spreading rates in excess of 10 cm/yr, a very young surface age (~250,000 yr), and a rather thin lithosphere (hence modest thermal topography). Topographic rises in places along the outer margin of the SPD correlate with parallel ridges and deformation along the edge of the resurfaced terrain, consistent with a compressional, imbricate thrust origin for these ridges, driven by the spreading.

Schenk, Paul M.↗