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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Computational and Experimental Determination of the Properties, Structure, and Stability of Peptoid Nanosheets and Nanotubes

Peptoids (N-substituted glycines) are a group of highly controllable peptidomimetic polymers. Amphiphilic diblock peptoids have been engineered to assemble crystalline nanospheres, nanofibrils, nanosheets, and nanotubes with biochemical, biomedical, and bioengineering applications. The mechanical properties of peptoid nanoaggregates and their relationship to the emergent self-assembled morphologies have been relatively unexplored and are critical for the rational design of peptoid nanomaterials. In this work, we consider a family of amphiphilic diblock peptoids consisting of a prototypical tube-former (Nbrpm6Nc6, a NH 2 -capped hydrophobic block of six N-((4-bromophenyl)methyl)glycine residues conjugated to a polar NH 3 (CH 2 ) 5 CO tail), a prototypical sheet-former (Nbrpe6Nc6, where the hydrophobic block comprises six N-((4-bromophenyl)ethyl)glycine residues), and an intermediate sequence that forms mixed structures ((NbrpeNbrpm)3Nc6). We combine all-atom molecular dynamics simulations and atomic force microscopy to determine the mechanical properties of the self-assembled 2D crystalline nanosheets and relate these properties to the observed self-assembled morphologies. We find good agreement between our computational predictions and experimental measurements of Young’s modulus of crystalline nanosheets. A computational analysis of the bending modulus along the two axes of the planar crystalline nanosheets reveals bending to be more favorable along the axis in which the peptoids stack by interdigitation of the side chains compared to that in which they form columnar crystals with π-stacked side chains. Here, we construct molecular models of nanotubes of the Nbrpm6Nc6 tube-forming peptoid and predict a stability optimum in good agreement with experimental measurements. A theoretical model of nanotube stability suggests that this optimum is a free energy minimum corresponding to a “Goldilocks” tube radius at which capillary wave fluctuations in the tube wall are minimized.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Sarecycline interferes with tRNA accommodation and tethers mRNA to the 70S ribosome

Sarecycline is a new narrow-spectrum tetracycline-class antibiotic approved for the treatment of acne vulgaris. Tetracyclines share a common four-ring naphthacene core and inhibit protein synthesis by interacting with the 70S bacterial ribosome. Sarecycline is distinguished chemically from other tetracyclines because it has a 7-[[methoxy(methyl)amino]methyl] group attached at the C7 position of ring D. To investigate the functional role of this C7 moiety, we determined the X-ray crystal structure of sarecycline bound to the Thermus thermophilus 70S ribosome. Our 2.8-Å resolution structure revealed that sarecycline binds at the canonical tetracycline binding site located in the decoding center of the small ribosomal subunit. Importantly, unlike other tetracyclines, the unique C7 extension of sarecycline extends into the messenger RNA (mRNA) channel to form a direct interaction with the A-site codon to possibly interfere with mRNA movement through the channel and/or disrupt A-site codon–anticodon interaction. Based on our biochemical studies, sarecycline appears to be a more potent initiation inhibitor compared to other tetracyclines, possibly due to drug interactions with the mRNA, thereby blocking accommodation of the first aminoacyl transfer RNA (tRNA) into the A site. Overall, our structural and biochemical findings rationalize the role of the unique C7 moiety of sarecycline in antibiotic action.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Characterization of two distinct neutrophil serine protease–binding modes within a Staphylococcus aureus innate immune evasion protein family

Extracellular adherence protein domain (EAPs) proteins are a class of innate immune evasion proteins secreted by the human pathogen Staphylococcus aureus. EAPs are potent and selective inhibitors of cathepsin-G (CG) and neutrophil elastase (NE), which are the two most abundant neutrophil serine proteases (NSPs). Previous work from our group has shown that the prototypical EAP, EapH1, relies on plasticity within a single inhibitory site to block the activities of CG and NE. However, whether other EAPs follow similar structure–function relationships is unclear. To address this question, we studied the inhibitory properties of the first (Eap1) and second (Eap2) domains of the modular extracellular adherence protein of S. aureus and determined their structures when bound to CG and NE, respectively. We observed that both Eap1 and Eap2 displayed time-dependent inhibition of CG (on the order of 10 -9 M) and of NE (on the order of 10 -10 M). We also found that whereas the structures of Eap1 and Eap2 bound to CG showed an overall inhibitory mode like that seen previously for EapH1, the structures of Eap1 and Eap2 bound to NE revealed a new inhibitory mode involving a distal region of the EAP domain. Using site-directed mutagenesis of Eap1 and Eap2, along with enzyme assays, we confirmed the roles of interfacial residues in NSP inhibition. Taken together, our work demonstrates that EAPs can form structurally divergent complexes with two closely related serine proteases and further suggests that certain EAPs may be capable of inhibiting two NSPs simultaneously.

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

Protein Assembly by Design

Proteins are nature’s primary building blocks for the construction of sophisticated molecular machines and dynamic materials, ranging from protein complexes such as photosystem II and nitrogenase that drive biogeochemical cycles to cytoskeletal assemblies and muscle fibers for motion. Such natural systems have inspired extensive efforts in the rational design of artificial protein assemblies in the last two decades. As molecular building blocks, proteins are highly complex, in terms of both their three-dimensional structures and chemical compositions. To enable control over the self-assembly of such complex molecules, scientists have devised many creative strategies by combining tools and principles of experimental and computational biophysics, supramolecular chemistry, inorganic chemistry, materials science, and polymer chemistry, among others. Owing to these innovative strategies, what started as a purely structure-building exercise two decades ago has, in short order, led to artificial protein assemblies with unprecedented structures and functions and protein-based materials with unusual properties. Furthermore, our goal in this review is to give an overview of this exciting and highly interdisciplinary area of research, first outlining the design strategies and tools that have been devised for controlling protein self-assembly, then describing the diverse structures of artificial protein assemblies, and finally highlighting the emergent properties and functions of these assemblies.

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

Structural basis for SARS-CoV-2 envelope protein recognition of human cell junction protein PALS1

The COVID-19 pandemic, caused by the SARS-CoV-2 virus, has created global health and economic emergencies. SARS-CoV-2 viruses promote their own spread and virulence by hijacking human proteins, which occurs through viral protein recognition of human targets. To understand the structural basis for SARS-CoV-2 viral-host protein recognition, here we use cryo-electron microscopy (cryo-EM) to determine a complex structure of the human cell junction protein PALS1 and SARS-CoV-2 viral envelope (E) protein. Our reported structure shows that the E protein C-terminal DLLV motif recognizes a pocket formed exclusively by hydrophobic residues from the PDZ and SH3 domains of PALS1. Our structural analysis provides an explanation for the observation that the viral E protein recruits PALS1 from lung epithelial cell junctions. In addition, our structure provides novel targets for peptide- and small-molecule inhibitors that could block the PALS1-E interactions to reduce E-mediated virulence.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

The emergence of valency in colloidal crystals through electron equivalents

Colloidal crystal engineering of complex, low-symmetry architectures is challenging when isotropic building blocks are assembled. In this study we describe an approach to generating such structures based upon programmable atom equivalents (nanoparticles functionalized with many DNA strands) and mobile electron equivalents (small particles functionalized with a low number of DNA strands complementary to the programmable atom equivalents). Under appropriate conditions, the spatial distribution of the electron equivalents breaks the symmetry of isotropic programmable atom equivalents, akin to the anisotropic distribution of valence electrons or coordination sites around a metal atom, leading to a set of well-defined coordination geometries and access to three new low-symmetry crystalline phases. All three phases represent the first examples of colloidal crystals, with two of them having elemental analogues (body-centred tetragonal and high-pressure gallium), while the third (triple double-gyroid structure) has no known natural equivalent. This approach enables the creation of complex, low-symmetry colloidal crystals that might find use in various technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Dual-action kinase inhibitors influence p38α MAP kinase dephosphorylation

Reversible protein phosphorylation directs essential cellular processes including cell division, cell growth, cell death, inflammation, and differentiation. Because protein phosphorylation drives diverse diseases, kinases and phosphatases have been targets for drug discovery, with some achieving remarkable clinical success. Most protein kinases are activated by phosphorylation of their activation loops, which shifts the conformational equilibrium of the kinase toward the active state. To turn off the kinase, protein phosphatases dephosphorylate these sites, but how the conformation of the dynamic activation loop contributes to dephosphorylation was not known. To answer this, we modulated the activation loop conformational equilibrium of human p38α ΜΑP kinase with existing kinase inhibitors that bind and stabilize specific inactive activation loop conformations. From this, we identified three inhibitors that increase the rate of dephosphorylation of the activation loop phospho-threonine by the PPM serine/threonine phosphatase WIP1. Hence, these compounds are “dual-action” inhibitors that simultaneously block the active site and promote p38α dephosphorylation. Our X-ray crystal structures of phosphorylated p38α bound to the dual-action inhibitors reveal a shared flipped conformation of the activation loop with a fully accessible phospho-threonine. In contrast, our X-ray crystal structure of phosphorylated apo human p38α reveals a different activation loop conformation with an inaccessible phospho-threonine, thereby explaining the increased rate of dephosphorylation upon inhibitor binding. These findings reveal a conformational preference of phosphatases for their targets and suggest a unique approach to achieving improved potency and specificity for therapeutic kinase inhibitors.

Science & Technology - Other Topics↗
DOE OSTI2024

Safety First: Stability and Dissipation of Line-tied Force-free Flux Tubes in Magnetized Coronae

Abstract Magnetized plasma columns and extended magnetic structures with both footpoints anchored to a surface layer are an important building block of astrophysical dissipation models. Current loops shining in X-rays during the growth of plasma instabilities are observed in the corona of the Sun and are expected to exist in highly magnetized neutron star magnetospheres and accretion disk coronae. For varying twist and system sizes, we investigate the stability of line-tied force-free flux tubes and the dissipation of twist energy during instabilities using linear analysis and time-dependent force-free electrodynamics simulations. Kink modes ( m = 1) and efficient magnetic energy dissipation develop for plasma safety factors q ≲ 1, where q is the inverse of the number of magnetic field line windings per column length. Higher-order fluting modes ( m > 1) can distort equilibrium flux tubes for q > 1 but induce significantly less dissipation. In our analysis, the characteristic pitch μ ˜ 0 of flux-tube field lines determines the growth rate ( ∝ μ ˜ 0 3 ) and minimum wavelength of the kink instability ( ∝ μ ˜ 0 − 1 ). We use these scalings to determine a minimum flux tube length for the growth of the kink instability for any given μ ˜ 0 . By drawing analogies to idealized magnetar magnetospheres with varying regimes of boundary shearing rates, we discuss the expected impact of the pitch-dependent growth rates for magnetospheric dissipation in magnetar conditions.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1973

Programmer's manual for the Mission Analysis Evaluation and Space Trajectory Operations program (MAESTRO)

The Mission Analysis Evaluation and Space Trajectory Operations program known as MAESTRO is described. MAESTRO is an all FORTRAN, block style, computer program designed to perform various mission control tasks. This manual is a guide to MAESTRO, providing individuals the capability of modifying the program to suit their needs. Descriptions are presented of each of the subroutines descriptions consist of input/output description, theory, subroutine description, and a flow chart where applicable. The programmer's manual also contains a detailed description of the common blocks, a subroutine cross reference map, and a general description of the program structure.

Lutzky, D.↗
NASA NTRS1976

The unified data system - A distributed processing network for control and data handling on a spacecraft

This paper presents the results obtained in a continuing investigation of real-time distributed processing systems which is being conducted at the Jet Propulsion Laboratory. A distributed processor architecture has been developed for control and data handling on a planetary spacecraft. This system, designated the Unified Data System, has been implemented in a feasibility breadboard. The following aspects of the Unified Data System are described: (1) standardized building block elements and their configuration into microprocessor modules, (2) a highly redundant bus structure which connects the various modules and facilitates intercommunications with minimal software support, (3) the structure of software within the individual modules and its coordination between modules, and (4) the mechanisms by which fault-tolerance can be implemented within the network. Through the attributes of multilevel standardization, simplicity, and flexibility, this system is expected to result in significant cost savings to future spacecraft missions.

Rennels, D. A.↗
NASA NTRS1977

The effects of cations and anions on hydrogen chemisorption at Pt

Experimental evidence based on linear sweep voltammetry is presented to substantiate the view that ionic adsorption substantially shifts electrode potentials in addition to the relative heights of the hydrogen adsorption peaks. HClO4 and HF are chosen as better reference electrolytes for anion studies. The voltammetry curves for 0.1M HF and 0.1M HClO4 as well as the effect of adding successively increasing amounts of H2SO4 to these electrolytes are discussed. The measurements are also extended to alkaline solutions. Mechanisms whereby the addition of various cations and anions to electrolytes such as HF and HClO4 can induce changes in the structure of the hydrogen adsorption region in the voltammetry curves are identified: (1) blocking of sites by anion adsorption and coupling of hydrogen adsorption and anion desorption, (2) modification in the hydrogen adsorption energies for sites adjacent to adsorbed anions, (3) changes in the potential distribution across the interface, and (4) surface restructuring.

Huang, J. C.↗
NASA NTRS1988

Integrated Circuit For Simulation Of Neural Network

Ballast resistors deposited on top of circuit structure. Cascadable, programmable binary connection matrix fabricated in VLSI form as basic building block for assembly of like units into content-addressable electronic memory matrices operating somewhat like networks of neurons. Connections formed during storage of data, and data recalled from memory by prompting matrix with approximate or partly erroneous signals. Redundancy in pattern of connections causes matrix to respond with correct stored data.

Thakoor, Anilkumar P.↗
NASA NTRS1988

A method for designing robust multivariable feedback systems

A new methodology is developed for the synthesis of linear, time-invariant (LTI) controllers for multivariable LTI systems. The aim is to achieve stability and performance robustness of the feedback system in the presence of multiple unstructured uncertainty blocks; i.e., to satisfy a frequency-domain inequality in terms of the structured singular value. The design technique is referred to as the Causality Recovery Methodology (CRM). Starting with an initial (nominally) stabilizing compensator, the CRM produces a closed-loop system whose performance-robustness is at least as good as, and hopefully superior to, that of the original design. The robustness improvement is obtained by solving an infinite-dimensional, convex optimization program. A finite-dimensional implementation of the CRM was developed, and it was applied to a multivariate design example.

Milich, David Albert↗
NASA NTRS1988

A method for designing robust multivariable feedback systems

A new methodology is developed for the synthesis of linear, time-invariant (LTI) controllers for multivariable LTI systems. The aim is to achieve stability and performance robustness of the feedback system in the presence of multiple unstructured uncertainty blocks; i.e., to satisfy a frequency-domain inequality in terms of the structured singular value. The design technique is referred to as the causality recovery methodology (CRM). Starting with an initial (nominally) stabilizing compensator, the CRM produces a closed-loop system whose performance-robustness is at least as good as, and hopefully superior to, that of the original design. The robustness improvement is obtained by solving an infinite-dimensional, convex optimization program. A finite-dimensional implementation of the CRM was developed, and it was applied to a multivariate design example.

Milich, David A.↗
NASA NTRS1987

Block rotations, fault domains and crustal deformation

Much of the earth's crust is broken by sets of parallel strike-slip faults which are organized in domains. A simple kinematic model suggests that when subject to tectonic strain, the faults, and the blocks bound by them, rotate. The rotation can be estimated from the structurally-determined fault slip and fault spacing, and independently from local deviations of paleomagnetic declinations from global values. A rigorous test of this model was carried out in northern Israel, where good agreement was found between the two rotations.

Nur, A.↗
NASA NTRS1991

End-effector microprocessor

The topics are presented in viewgraph form and include: automated structures assembly facility current control hierarchy; automated structures assembly facility purposed control hierarchy; end-effector software state transition diagram; block diagram for ideal install composite; and conclusions.

William R Doggett↗
NASA NTRS1990

Neurocomputing

The present work is intended to give technologists, research scientists, and mathematicians a graduate-level overview of the field of neurocomputing. After exploring the relationship of this field to general neuroscience, attention is given to neural network building blocks, the self-adaptation equations of learning laws, the data-transformation structures of associative networks, and the multilayer data-transformation structures of mapping networks. Also treated are the neurocomputing frontiers of spatiotemporal, stochastic, and hierarchical networks, 'neurosoftware', the creation of neural network-based computers, and neurocomputing applications in sensor processing, control, and data analysis.

Hecht-Nielsen, Robert↗