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All sources NASA NTRS DOE OSTI

DOE OSTI2023

From PROTAC to inhibitor: Structure-guided discovery of potent and orally bioavailable BET inhibitors

An X-ray structure of a CLICK chemistry-based BET PROTAC bound to BRD2(BD2) inspired synthesis of JQ1 derived heterocyclic amides. This effort led to the discovery of potent BET inhibitors displaying overall improved profiles when compared to JQ1 and birabresib. A thiadiazole derived 1q (SJ1461) displayed excellent BRD4 and BRD2 affinity and high potency in the panel of acute leukaemia and medulloblastoma cell lines. A structure of 1q co-crystalised with BRD4-BD1 revealed polar interactions with the AZ/BC loops, in particular with Asn140 and Tyr139, rationalising the observed affinity improvements. In addition, exploration of pharmacokinetic properties of this class of compounds suggest that the heterocyclic amide moiety improves drug-like features. Finally, our study led to the discovery of potent and orally bioavailable BET inhibitor 1q (SJ1461) as a promising candidate for further development.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

On the instrument-dependent appearance of ion dissociation events in atom probe tomography mass spectra

The successful application of atom probe tomography (APT) relies on the accurate interpretation of the mass spectrum (i.e. m/z histogram) from a sample. Some materials yield mass spectra that are amenable to a straightforward peak assignment/ranging, however, there are many materials that produce mass spectra with features that defy simple interpretation. One such example is Ga 2 O 3 which yields mass spectra containing several broad and difficult to interpret features. Herein, we study the GaO 2+ → O 1+ + Ga 1+ dissociation and we explain how this dissociation process gives rise to broad and previously unassigned features in the mass spectrum. Trajectory simulations are performed for the dissociation reaction utilizing realistic electrostatic models and compared to experiments using commercially available straight flight and reflectron based local electrode (LE) APT instruments. It is shown that the appearance of these features is strongly dependent on the specific design of the time-of-flight (ToF) mass analyzer. Additionally, we explore how various experimental parameters can affect the appearance of the dissociation process in the one-dimensional (1D) mass spectrum and in the two-dimensional (2D) correlation histogram. While the focus of this work is on a particular dissociation process related to Ga 2 O 3 , the understanding gained in the course of these simulations and experiments should be applicable to the interpretation of dissociation processes in other materials.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Introducing Molecular Hypernetworks for Discovery in Multidimensional Metabolomics Data

Orthogonal separations of data from high-resolution mass spectrometry can provide insight into sample composition and address challenges of complete annotation of molecules in untargeted metabolomics. “Molecular networks” (MNs), as used in the Global Natural Products Social Molecular Networking platform, are a prominent strategy for exploring and visualizing molecular relationships and improving annotation. MNs are mathematical graphs showing the relationships between measured multidimensional data features. MNs also show promise for using network science algorithms to automatically identify targets for annotation candidates and to dereplicate features associated with a single molecular identity. Here, this paper introduces “molecular hypernetworks” (MHNs) as more complex MN models able to natively represent multiway relationships among observations. Compared to MNs, MHNs can more parsimoniously represent the inherent complexity present among groups of observations, initially supporting improved exploratory data analysis and visualization. MHNs also promise to increase confidence in annotation propagation, for both human and analytical processing. We first illustrate MHNs with simple examples, and build them from liquid chromatography- and ion mobility spectrometry-separated MS data. We then describe a method to construct MHNs directly from existing MNs as their “clique reconstructions”, demonstrating their utility by comparing examples of previously published graph-based MNs to their respective MHNs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Integration of RNTuple in ATLAS Athena

After using ROOT’s TTree I/O subsystem for over two decades and storing more than an exabyte of compressed High Energy Physics (HEP) data, advances in technology have motivated a complete redesign, RNTuple, which breaks backward-compatibility to take better advantage of these storage options. The RNTuple I/O subsystem has been designed to address performance bottlenecks and other shortcomings of TTree. Specifically, RNTuple comes with an updated, more compact binary data format that can be stored both in ROOT files and natively in object stores. It is designed for modern storage hardware (e.g. high-throughput low-latency NVMe SSDs), and provides robust and easy to use interfaces. The binary format of RNTuple is scheduled to become production grade in 2024, and recently has become mature enough to start exploring the integration into software used by HEP experiments. In this contribution, we discuss the developments to support the features as required by the ATLAS analysis Event Data Model (EDM) in RNTuple, which will enable its integration into the Athena software framework. With these developments in place, we evaluate the performance of the current most recent versions of RNTuple-based ATLAS data sets and compare this to that of TTree.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Adiabatic quantum imaginary time evolution

We introduce an adiabatic state preparation protocol which implements quantum imaginary time evolution under the Hamiltonian of the system. Unlike the original quantum imaginary time evolution algorithm, adiabatic quantum imaginary time evolution does not require quantum state tomography during its runtime and, unlike standard adiabatic state preparation, the final Hamiltonian is not the system Hamiltonian. Instead, the algorithm obtains the adiabatic Hamiltonian by integrating a classical differential equation that ensures that one follows the imaginary time evolution state trajectory. We introduce some heuristics that allow this protocol to be implemented on quantum architectures with limited resources. We explore the performance of this algorithm via classical simulations in a one-dimensional spin model and highlight essential features that determine its cost, performance, and implementability for longer times, and compare to the original quantum imaginary time evolution for ground-state preparation. More generally, our algorithm expands the range of states accessible to adiabatic state preparation methods beyond those that are expressed as ground states of simple explicit Hamiltonians. Published by the American Physical Society 2024

Hejazi, Kasra (ORCID:000000032349478X)↗

DOE OSTI2023

Distributed Ledger Technology for Fault Tolerant Distribution Grid Operations

This paper explores the potential of distributed ledger technology (DLT) to improve fault-tolerant grid operations by leveraging its core features as an immutable, decentralized ledger, a distributed, consensus-based agreement process, and a distributed state-replication engine. Distribution power systems deliver electricity to millions of customers; however, they are susceptible to various threats that can result in customer interruptions. These include faults caused by adverse weather conditions, natural disasters, vegetation growth, equipment failure, and malicious attacks. To minimize the effects of these faults, fault-handling approaches rely on network knowledge to isolate affected areas and reconnect unaffected areas, reducing the number of affected customers while maintaining safety. Here, we present a trusted data-sharing architecture that enables independent, distributed actors to reconstruct the pre-fault system state by enabling distributed resources to make appropriate decisions with limited network/system information. Although the process requires some data sharing between switch-delimited areas, the approach limits the amount of private information shared, preserving customers' privacy and business-sensitive information. We include three use cases that form a foundation for third parties to develop functional solutions that can eventually be deployed in the field. The gross error detection method used within switch-delimited areas can identify sensor errors and accurately detect circuit breaker states. The evaluation of possible reconnection while preserving data ownership resulted in a voltage magnitude difference smaller than 0.001% from the OpenDSS power flow solution that has full system knowledge, which is below the expected power flow tolerance. The approach offers a promising opportunity for improving fault-tolerant distribution grid operations.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1975

Plasma clouds and auroral arcs

Correlation techniques for magnetospheric observations of various types by instrumented spacecraft in synchronous orbit are discussed. Emphasis is placed on ideas for possible use in studies with GEOS satellite during the International Magnetospheric Study, and comparison of auroral and magnetospheric plasma features are considered. Correlation between ATS-5 particle detector measurements with ground based measurement and other spacecraft such as Explorer 45 is described. Observations from ATS-6 instrument are briefly mentioned.

Deforest, S.↗

NASA NTRS1983

Nuclear Science Symposium, 29th, and Symposium on Nuclear Power, 14th, Washington, DC, October 20-22, 1982, Proceedings

High-energy radiation detectors suitable for balloon-borne or space-based radiation event studies are described. The employment of NaI(Tl) scintillator bars for gamma ray detection is outlined, and the development of a fluorescent gated gas-filled scintillation proportional counter is reported. A high throughput nondispersive hard X ray spectrograph with angular resolution for cosmic bursts, transients, and sources has been constructed. Features of a sealed high pressure xenon filled imaging proportional counter with a 30 sq cm sensitive area are explored. Finally, the various radiation effects on electronic circuitry in a space environment are defined, and an MOS dosimeter for assaying the cumulative radiation flux in a spacecraft due to ambient conditions is characterized.

Davis, W. D.↗

NASA NTRS1985

Thermal ion temperatures from the retarding ion mass spectrometer on DE 1

Data from the retarding ion mass spectrometer (RIMS) on Dynamics Explorer 1 are analyzed by means of a thin sheath model to determine ion temperatures. A number of characteristic features of ion temperatures in and near the plasmasphere are presented. Typical H(+) temperatures in the plasmasphere are found to be 4000 K to 6000 K on the morningside and 2000 K to 4000 K on the eveningside, increasing with L throughout. In the plasma trough, typical temperatures observed are a few times 10,000 K. In the outer plasmasphere, multiple temperature components are frequently observed. H(+) and He(+) ions are found to be very close to thermal equilibrium with each other in all but perhaps the outer part of the plasmasphere. Within the plasmasphere, temperature profiles observed by DE 1/RIMS rarely show small-scale variation. During geomagnetically active times, high-altitude temperatures between L = 2 and 3 appear to be depressed over quiet time values, to the extent that they may be cooler than temperatures at low altitudes along approximately the same field line.

Comfort, R. H.↗

NASA NTRS1986

Joule heating and field-aligned currents: Preliminary results from DE-2

There are three main processes by which energy is transferred from the magnetosphere to the thermosphere: (1) charge exchange of the ring current particles; (2) precipitation of charged particles; and (3) joule dissipation by the magnetosphere-ionosphere current systems. The importance of this last process has been recognized and the rate of joule heating has been estimated by many workers. Observations of the electric (E) and magnetic (B) fields from Dynamics Explorer Satellite 2 are providing a new set of data on field-aligned currents. One of the remarkable features found in these observations is the high correlation between an orthogonal pair of the E and B field components. In recent years, observational data have accrued concerning the relationship between the interplanetary magnetic field and the size of the polar cap and also about the evolution of a substorm or a magnetic storm. It is suggested that these findings be incorporated in future model calculations.

Sugiura, M.↗

NASA NTRS1987

The geology of Pine and Crater Buttes: Two basaltic constructs on the far eastern Snake River Plain

The emplacement history and petrochemical evolution of the volcanics associated with Pine Butte, Crater Butte, and other nearby vents are developed and described. Four major vents were identified in the study area and their associated eruptive products were mapped. All of the vents show a marked physical elongation or linear orientation coincident with the observed rift set. Planetary exploration has revealed the importance of volcanic processes in the genesis and modification of extraterrestrial surfaces. Interpretation of surface features has identified plains-type basaltic volcanism in various mare regions of the Moon and the volcanic provinces of Mars. Identification of these areas with features that appear analogous to those observed in the Pine Butte area suggests similar styles of eruption and mode of emplacement. Such terrestrial analogies serve as a method to interpret the evolution of volcanic planetary surfaces on the inner planets.

Mazierski, Paul F.↗

NASA NTRS1988

ACSB: A minimum performance assessment

Amplitude companded sideband (ACSB) is a new modulation technique which uses a much smaller channel width than does conventional frequency modulation (FM). Among the requirements of a mobile communications system is adequate speech intelligibility. This paper explores this aspect of minimum required performance. First, the basic principles of ACSB are described, with emphasis on those features that affect speech quality. Second, the appropriate performance measures for ACSB are reviewed. Third, a subjective voice quality scoring method is used to determine the values of the performance measures that equate to the minimum level of intelligibility. It is assumed that the intelligibility of an FM system operating at 12 dB SINAD represents that minimum. It was determined that ACSB operating at 12 dB SINAD with an audio-to-pilot ratio of 10 dB provides approximately the same intelligibility as FM operating at 12 dB SINAD.

Jones, Lloyd Thomas↗

NASA NTRS1990

Images of the AMPTE artificial comets

Ground-based low-light-level CCD image observations were conducted of both Active Magnetospheric Particle Tracer Explorer artificial comet experiments. Preliminary image processing and gridding into absolute astronomical coordinates are presented to illustrate the dynamical features of the effects. In both cases, the neutral gas expanded at about 1.4 km/sec. The resultant plasma structures corresponding to the comet's head drifted perpendicularly to the direction of the solar wind at speeds of about 3 km/sec and about 1 km/sec, respectively. For the second comet, B(+) ejection speeds of about 10 km/sec preceded the recoil effect, and downstream accelerations of about 90 m/sec-squared were observed.

Mendillo, Michael↗

NASA NTRS1990

Continuous monitoring of the lunar or Martian subsurface using on-board pattern recognition and neural processing of Rover geophysical data

The ultimate goal is to create an extraterrestrial unmanned system for subsurface mapping and exploration. Neural networks are to be used to recognize anomalies in the profiles that correspond to potentially exploitable subsurface features. The ground penetrating radar (GPR) techniques are likewise identical. Hence, the preliminary research focus on GPR systems will be directly applicable to seismic systems once such systems can be designed for continuous operation. The original GPR profile may be very complex due to electrical behavior of the background, targets, and antennas, much as the seismic record is made complex by multiple reflections, ghosting, and ringing. Because the format of the GPR data is similar to the format of seismic data, seismic processing software may be applied to GPR data to help enhance the data. A neural network may then be trained to more accurately identify anomalies from the processed record than from the original record.

Mcgill, J. W.↗

NASA NTRS1991

A comparison of two closely-related approaches to aerodynamic design optimization

Two related methods for aerodynamic design optimization are compared. The methods, called the implicit gradient approach and the variational (or optimal control) approach, both attempt to obtain gradients necessary for numerical optimization at a cost significantly less than that of the usual black-box approach that employs finite difference gradients. While the two methods are seemingly quite different, they are shown to differ (essentially) in that the order of discretizing the continuous problem, and of applying calculus, is interchanged. Under certain circumstances, the two methods turn out to be identical. We explore the relationship between these methods by applying them to a model problem for duct flow that has many features in common with transonic flow over an airfoil. We find that the gradients computed by the variational method can sometimes be sufficiently inaccurate to cause the optimization to fail.

Shubin, G. R.↗

NASA NTRS1992

Numerical experiments with flows of elongated granules

Theory and numerical results are given for a program simulating two dimensional granular flow (1) between two infinite, counter-moving, parallel, roughened walls, and (2) for an infinitely wide slider. Each granule is simulated by a central repulsive force field ratcheted with force restitution factor to introduce dissipation. Transmission of angular momentum between particles occurs via Coulomb friction. The effect of granular hardness is explored. Gaps from 7 to 28 particle diameters are investigated, with solid fractions ranging from 0.2 to 0.9. Among features observed are: slip flow at boundaries, coagulation at high densities, and gross fluctuation in surface stress. A videotape has been prepared to demonstrate the foregoing effects.

Elrod, Harold G.↗

NASA NTRS1991

Status and plans for exploration technology

The present status of the Space Exploration Initiative (SEI) is discussed. SEI mission planning is reviewed, including various architectural options, their waypoints, and their strategic features. SEI technology needs and issues are examined in order of priority and technology development plans are described.

Aldrich, Arnold D.↗

NASA NTRS1993

Atmospheric holes and small comets

Global images of Earth's UV dayglow as gained with an imaging photometer on board Dynamics Explorer 1 exhibit transient decreases, or atmospheric holes, in the dayglow intensities over areas with diameters about 50 km. Features of these atmospheric holes include (1) preferential motion in the east-to-west direction across the sunlit face of Earth, (2) similar diurnal variations in occurrence rates as those for radar meteors, (3) correlation of the occurrence rates with the nonshower rates as determined with forward scatter radar, and (4) larger angular diameters for these atmospheric holes when the spacecraft approaches Earth during its perigee passes. These atmospheric holes are interpreted in terms of obscuration of the dayglow by water clouds from the disruption and subsequent vaporization of small comets at low altitudes above the atmosphere. Supporting evidence for the existence of these small comets is given by their telescopic sighting at greater altitudes before disruption and the detection of water bursts in Earth's upper atmosphere. The small-comet hypothesis and its relationship to geophysical, lunar, and interplanetary phenomena are discussed.

Frank, L. A.↗