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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 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Evaluation of 6-OxP-CD, an Oxime-based cyclodextrin as a viable medical countermeasure against nerve agent poisoning: Experimental and molecular dynamic simulation studies on its inclusion complexes with cyclosarin, soman and VX

The ability of the cyclodextrin-oxime construct 6-OxP-CD to bind and degrade the nerve agents Cyclosarin (GF), Soman (GD) and S -[2-[Di(propan-2-yl)amino]ethyl] O -ethyl methylphosphonothioate (VX) has been studied using 31 P-nuclear magnetic resonance (NMR) under physiological conditions. While 6-OxP-CD was found to degrade GF instantaneously under these conditions, it was found to form an inclusion complex with GD and significantly improve its degradation (t 1/2 ~ 2 hrs) relative over background (t 1/2 ~ 22 hrs). Consequently, effective formation of the 6-OxP-CD:GD inclusion complex results in the immediate neutralization of GD and thus preventing it from inhibiting its biological target. In contrast, NMR experiments did not find evidence for an inclusion complex between 6-OxP-CD and VX, and the agent’s degradation profile was identical to that of background degradation (t 1/2 ~ 24 hrs). As a complement to this experimental work, molecular dynamics (MD) simulations coupled with Molecular Mechanics-Generalized Born Surface Area (MM-GBSA) calculations have been applied to the study of inclusion complexes between 6-OxP-CD and the three nerve agents. These studies provide data that informs the understanding of the different degradative interactions exhibited by 6-OxP-CD with each nerve agent as it is introduced in the CD cavity in two different orientations (up and down). For its complex with GF, it was found that the oxime in 6-OxP-CD lies in very close proximity (P GF …O Oxime ~ 4–5 Å) to the phosphorus center of GF in the ‘down GF ’ orientation for most of the simulation accurately describing the ability of 6-OxP-CD to degrade this nerve agent rapidly and efficiently. Further computational studies involving the center of masses (COMs) for both components (GF and 6-OxP-CD) also provided some insight on the nature of this inclusion complex. Distances between the COMs (ΔCOM) lie closer in space in the ‘down GF ’ orientation than in the ‘up GF ’ orientation; a correlation that seems to hold true not only for GF but also for its congener, GD. In the case of GD, calculations for the ‘down GD ’ orientation showed that the oxime functional group in 6-OxP-CD although lying in close proximity (P GD …O Oxime ~ 4–5 Å) to the phosphorus center of the nerve agent for most of the simulation, adopts another stable conformation that increase this distance to ~ 12–14 Å, thus explaining the ability of 6-OxP-CD to bind and degrade GD but with less efficiency as observed experimentally (t 1/2 ~ 4 hr. vs. immediate). Lastly, studies on the VX:6-OxP-CD system demonstrated that VX does not form a stable inclusion complex with the oxime-bearing cyclodextrin and as such does not interact in a way that is conducive to an accelerated degradation scenario. Collectively, these studies serve as a basic platform from which the development of new cyclodextrin scaffolds based on 6-OxP-CD can be designed in the development of medical countermeasures against these highly toxic chemical warfare agents.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Assessing springtime vertebrate prey of sympatric mesopredators in the southeastern United States using metabarcoding analysis

Coyotes (Canis latrans) colonized the eastern United States over the last century and formed a 3-species predator guild with bobcats (Lynx rufus) and gray foxes (Urocyon cinereoargenteus) across much of the southeastern United States. Diets among the three species vary along with respective impacts on game species such as white-tailed deer (Odocoileus virginianus) and wild turkeys (Meleagris gallopavo). To determine predation impacts on vertebrate prey and dietary overlap in consumption of prey items, we assessed diets of coyote, bobcat, and gray fox during spring, coinciding with white-tailed deer fawning and wild turkey nesting and brood rearing. We sampled across three sites along the Savannah River in South Carolina from mid-May through mid-June of 2020–2021. We collected 180 scat samples along 295.9 kilometers (71.1–122.4 km/site) of unpaved secondary roads and used DNA metabarcoding to determine vertebrate diet items. We identified predator species of scat using DNA metabarcoding and species-specific mtDNA fragment analysis (153 were coyote, 20 bobcat, and seven gray fox). Overall, we found evidence that two species, coyote and bobcat, consumed deer while all three consumed turkeys. Frequency of deer in the diet varied across sites for coyotes from 62–86% and wild turkey was present with a frequency of occurrence of 9% for coyotes, 5% for bobcats, and 14% for gray fox. Vertebrate diet specialization was evident across predator species with high frequency of deer in coyote diets, rabbits and small mammals in bobcat diets, and herpetofauna in gray fox diets. During deer fawning and wild turkey nesting and brood rearing, dietary overlap appears to be mediated by disparate selection of prey items, which reduced competition among coyotes, bobcats, and gray foxes. Use of DNA metabarcoding may augment our understanding of dietary preferences within this predator guild by providing increased resolution of diet composition among important game species.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Basics of Neutrons for First Responders

These are slides from a presentation on the basics of neutrons. A few topics covered are: common origins of terrestrial neutron radiation, neutron sources, neutron energy, interactions, detecting neutrons, gammas from neutron interactions, neutron signatures in gamma-ray spectra, neutrons and NaI, neutron fluence to dose (msV), instruments' response to neutrons.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

CORN (Crop Optimization Realized through Neuralnets)

Traditional models of predicting plant traits are limited because they often rely on linear assumptions that do not fully capture the complexity of biological interactions and DNA-based markers which are static across environments. This project generated a set of RNA-based data from large multi-environment field trials and combined it with advanced machine learning techniques to account for these complex interactions and improve the accuracy of predictions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Discovery of a cofactor-independent inhibitor of Mycobacterium tuberculosis InhA

New antitubercular agents are needed to combat the spread of multidrug- and extensively drug-resistant strains of Mycobacterium tuberculosis . The frontline antitubercular drug isoniazid (INH) targets the mycobacterial enoyl-ACP reductase, InhA. Resistance to INH is predominantly through mutations affecting the prodrug-activating enzyme KatG. Here, we report the identification of the diazaborines as a new class of direct InhA inhibitors. The lead compound, AN12855, exhibited in vitro bactericidal activity against replicating bacteria and was active against several drug-resistant clinical isolates. Biophysical and structural investigations revealed that AN12855 binds to and inhibits the substrate-binding site of InhA in a cofactor-independent manner. AN12855 showed good drug exposure after i.v. and oral delivery, with 53% oral bioavailability. Delivered orally, AN12855 exhibited dose-dependent efficacy in both an acute and chronic murine model of tuberculosis infection that was comparable with INH. Combined, AN12855 is a promising candidate for the development of new antitubercular agents.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Mechanism Across Scales: A Holistic Modeling Framework Integrating Laboratory and Field Studies for Microbial Ecology

Over the last century, leaps in technology for imaging, sampling, detection, high-throughput sequencing, and -omics analyses have revolutionized microbial ecology to enable rapid acquisition of extensive datasets for microbial communities across the ever-increasing temporal and spatial scales. The present challenge is capitalizing on our enhanced abilities of observation and integrating diverse data types from different scales, resolutions, and disciplines to reach a causal and mechanistic understanding of how microbial communities transform and respond to perturbations in the environment. This type of causal and mechanistic understanding will make predictions of microbial community behavior more robust and actionable in addressing microbially mediated global problems. To discern drivers of microbial community assembly and function, we recognize the need for a conceptual, quantitative framework that connects measurements of genomic potential, the environment, and ecological and physical forces to rates of microbial growth at specific locations. We describe the Framework for Integrated, Conceptual, and Systematic Microbial Ecology (FICSME), an experimental design framework for conducting process-focused microbial ecology studies that incorporates biological, chemical, and physical drivers of a microbial system into a conceptual model. Through iterative cycles that advance our understanding of the coupling across scales and processes, we can reliably predict how perturbations to microbial systems impact ecosystem-scale processes or vice versa. We describe an approach and potential applications for using the FICSME to elucidate the mechanisms of globally important ecological and physical processes, toward attaining the goal of predicting the structure and function of microbial communities in chemically complex natural environments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Investigation of the Impact of Lipid Acyl Chain Saturation on Fusion Peptide Interactions with Lipid Bilayers

The interaction of many peptides with lipid bilayer membranes strongly depends on the lipid composition. Here, a study of the impact of unsaturated lipid acyl chains on the interaction of a derivative of the HIV-1 fusion peptide with lipid bilayer vesicles is presented. Lipid bilayer vesicles composed of mixtures of lipids with two saturated acyl chains and lipids and one saturated and one unsaturated acyl chain, but identical head groups, were studied. The dependence of the peptide conformation on the unsaturated lipid content was probed by circular dichroism spectroscopy, while the impact of the peptide on the bilayer structure was determined by small-angle neutron scattering. The impact of the peptide on the lipid bilayer vesicle dynamics was investigated using neutron spin echo spectroscopy. Molecular dynamics simulations were used to characterize the behavior of the systems studied to determine if there were clear differences in their physical properties. The results reveal that the peptide–bilayer interaction is not a simple function of the unsaturated lipid acyl chain content of the bilayer. Instead, the peptide behavior is more consistent with that seen for the bilayer containing only unsaturated lipids, which is supported by lipid-specific interactions revealed by the simulations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Structural Basis of Clostridium perfringens Enterotoxin Activation and Oligomerization by Trypsin

Clostridium perfringens enterotoxin (CpE) is a β-pore forming toxin that disrupts gastrointestinal homeostasis in mammals by binding membrane protein receptors called claudins. Although structures of CpE fragments bound to claudins have been determined, the mechanisms that trigger CpE activation and oligomerization that lead to the formation of cytotoxic β-pores remain undetermined. Proteolysis of CpE in the gut by trypsin has been shown to play a role in this and subsequent cytotoxicity processes. Here, we report solution structures of full-length and trypsinized CpE using small-angle X-ray scattering (SAXS) and crystal structures of trypsinized CpE and its C-terminal claudin-binding domain (cCpE) using X-ray crystallography. Mass spectrometry and SAXS uncover that removal of the CpE N-terminus by trypsin alters the CpE structure to expose areas that are normally unexposed. Crystal structures of trypsinized CpE and cCpE reveal unique dimer interfaces that could serve as oligomerization sites. Moreover, comparisons of these structures to existing ones predict the functional implications of oligomerization in the contexts of cell receptor binding and β-pore formation. This study sheds light on trypsin’s role in altering CpE structure to activate its function via inducing oligomerization on its path toward cytotoxic β-pore formation. Its findings can incite new approaches to inhibit CpE-based cytotoxicity with oligomer-disrupting therapeutics.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1973

Atmospheric energetics as related to cyclogenesis over the eastern United States

A method is presented to investigate the atmospheric energy budget as related to cyclogenesis. Energy budget equations are developed that are shown to be advantageous because the individual terms represent basic physical processes which produce changes in atmospheric energy, and the equations provide a means to study the interaction of the cyclone with the larger scales of motion. The work presented represents an extension of previous studies because all of the terms of the energy budget equations were evaluated throughout the development period of the cyclone. Computations are carried out over a limited atmospheric volume which encompasses the cyclone, and boundary fluxes of energy that were ignored in most previous studies are evaluated. Two examples of cyclogenesis over the eastern United States were chosen for study. One of the cases (1-4 November, 1966) represented an example of vigorous development, while the development in the other case (5-8 December, 1969) was more modest. Objectively analyzed data were used in the evaluation of the energy budget terms in order to minimize computational errors, and an objective analysis scheme is described that insures that all of the resolution contained in the rawinsonde observations is incorporated in the analyses.

West, P. W.↗
NASA NTRS1978

Man-machine interface analysis of the flight design system

The objective of the current effort was to perform a broad analysis of the human factors issues involved in the design of the Flight Design System (FDS). The analysis was intended to include characteristics of the system itself, such as: (1) basic structure and functional capabilities of FDS; (2) user backgrounds, capabilities, and possible modes of use; (3) FDS interactive dialogue, problem solving aids; (4) system data management capabilities; and to include, as well, such system related matters as: (1) flight design team structure; (2) roles of technicians; (3) user training; and (4) methods of evaluating system performance. Wherever possible, specific recommendations are made. In other cases, the issues which seem most important are identified. In some cases, additional analyses or experiments which might provide resolution are suggested.

Ramsey, H. R.↗
NASA NTRS1985

A 3-component laser-Doppler velocimeter data acquisition and reduction system

A laser doppler velocimeter capable of measuring all three components of velocity simultaneously in low-speed flows is described. All the mean velocities, Reynolds stresses, and higher-order products can be evaluated. The approach followed is to split one of the two colors used in a 2-D system, thus creating a third set of beams which is then focused in the flow from an off-axis direction. The third velocity component is computed from the known geometry of the system. The laser optical hardware and the data acquisition electronics are described in detail. In addition, full operating procedures and listings of the software (written in BASIC and ASSEMBLY languages) are also included. Some typical measurements obtained with this system in a vortex/mixing layer interaction are presented and compared directly to those obtained with a cross-wire system.

Rodman, L. C.↗
NASA NTRS1986

A 3-component laser-Doppler velocimeter data acquisition and reduction system

This report describes a laser Doppler velocimeter capable of measuring all three components of velocity simultaneously in low-speed flows. All the mean velocities, Reynolds stresses, and higher-order products can then be evaluated. The approach followed is to split one of the colors used in a 2-D system, thus creating a third set of beams which is then focused in the flow from an off-axis direction. The third velocity component is computed from the known geometry of the system. In this report, the laser optical hardware and the data acquisition electronics are described in detail. In addition, full operating procedures and listings of the software (written in BASIC and assembly languages) are also included. Some typical measurements obtained with this system in a vortex/mixing layer interaction are presented and compared directly to those obtained with a cross-wire system.

Rodman, L. C.↗
NASA NTRS1985

Some aspects of stratospheric dynamics

Observations of the stratosphere are analyzed. The behavior of the wind and temperature in the stratosphere is compared to that of the troposphere. Techniques for observing the circulation and temperatures of the stratosphere and the basic circulation and temperature characteristics are described. The propagation of tropospheric planetary waves to the stratosphere and their interaction with the mean flow are studied. The stability of the zonal-mean state in the stratosphere is investigated by calculating the meridional gradient of zonal-mean quasi-geostrophic potential vorticity.

Hartmann, D. L.↗
NASA NTRS1986

Some topics in the magnetohydrodynamics of accreting magnetic compact objects

Magnetic compact objects (neutron stars or white dwarfs) are currently thought to be present in many accreting systems that are releasing large amounts of energy. The magnetic field of the compact star may interact strongly with the accretion flow and play an essential role in the physics of these systems. Some magnetohydrodynamic (MHD) problems that are likely to be relevant in building up self-consistent models of the interaction between the accreting plasma and the star's magnetosphere are addressed in this series of lectures. The basic principles of MHD are first introduced and some important MHD mechanisms (Rayleigh-Taylor and Kelvin-Helmholtz instabilities; reconnection) are discussed, with particular reference to their role in allowing the infalling matter to penetrate the magnetosphere and mix with the field. The structure of a force-free magnetosphere and the possibility of quasistatic momentum and energy transfer between regions linked by field-aligned currents are then studied in some detail. Finally, the structure of axisymmetric accretion flows onto magnetic compact objects is considered.

Aly, J. J.↗
NASA NTRS1988

Euler equation computations for the flow over a hovering helicopter rotor

A numerical solution technique is developed for computing the flow field around an isolated helicopter rotor in hover. The flow is governed by the compressible Euler equations which are integrated using a finite volume approach. The Euler equations are coupled to a free wake model of the rotary wing vortical wake. This wake model is incorporated into the finite volume solver using a prescribed flow, or perturbation, technique which eliminates the numerical diffusion of vorticity due to the artificial viscosity of the scheme. The work is divided into three major parts: (1) comparisons of Euler solutions to experimental data for the flow around isolated wings show good agreement with the surface pressures, but poor agreement with the vortical wake structure; (2) the perturbation method is developed and used to compute the interaction of a streamwise vortex with a semispan wing. The rapid diffusion of the vortex when only the basic Euler solver is used is illustrated, and excellent agreement with experimental section lift coefficients is demonstrated when using the perturbation approach; and (3) the free wake solution technique is described and the coupling of the wake to the Euler solver for an isolated rotor is presented. Comparisons with experimental blade load data for several cases show good agreement, with discrepancies largely attributable to the neglect of viscous effects. The computed wake geometries agree less well with experiment, the primary difference being that too rapid a wake contraction is predicted for all the cases.

Roberts, Thomas Wesley↗
NASA NTRS1989

Picture of the global field of quasi-monochromatic gravity waves observed by stratospheric balloons and MST radars

In MAP observations, it was found that: (1) gravity waves in selected or filtered portions of data are fit for monochromatic structures, whereas (2) those in fully continuous and resolved observations take universal continuous spectra. It is possible to explain (2) by dispersion of quasi-monochromatic (or slowly varying) wave packets observed locally as (1), since the medium atmosphere is unsteady and nonuniform. Complete verification of the wave-mean flow interactions by tracking individual wave packets seems hopeless, because the wave induced flow cannot be distinguished from the basic flow independent of the waves. Instead, the primitive picture is looked at before MAP, that is, the atmosphere is just like an entertainment stage illuminated by cocktail lights of quasi-monochromatic gravity waves. The wave parameters are regarded as functions of time and spatial coordinates. The observational evidences (1) and (2) suggest that the wave parameter field is rather homogeneous, which can be explained by interference of quasi-monochromatic wave packets.

Yamanaka, M. D.↗
NASA NTRS1991

Introduction in IND and recursive partitioning

This manual describes the IND package for learning tree classifiers from data. The package is an integrated C and C shell re-implementation of tree learning routines such as CART, C4, and various MDL and Bayesian variations. The package includes routines for experiment control, interactive operation, and analysis of tree building. The manual introduces the system and its many options, gives a basic review of tree learning, contains a guide to the literature and a glossary, and lists the manual pages for the routines and instructions on installation.

Buntine, Wray↗