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DOE OSTI2022

Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors

Optimization of binding affinities for ligands to their target protein is a primary objective in rational drug discovery. Herein, we report on a collaborative study that evaluates various compounds designed to bind to the SET and MYND domain-containing protein 3 (SMYD3). SMYD3 is a histone methyltransferase and plays an important role in transcriptional regulation in cell proliferation, cell cycle, and human carcinogenesis. Experimental measurements using the scintillation proximity assay show that the distributions of binding free energies from a large number of independent measurements exhibit non-normal properties. We use ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent) and TIES (thermodynamic integration with enhanced sampling) protocols to predict the binding free energies and to provide a detailed chemical insight into the nature of ligand-protein binding. Our results show that the 1-trajectory ESMACS protocol works well for the set of ligands studied here. Although one unexplained outlier exists, we obtain excellent statistical ranking across the set of compounds from the ESMACS protocol and good agreement between calculations and experiments for the relative binding free energies from the TIES protocol. ESMACS and TIES are again found to be powerful protocols for the accurate comparison of the binding free energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase

Optimization of binding affinities for compounds to their target protein is a primary objective in drug discovery. Herein we report on a collaborative study that evaluates a set of compounds binding to ROS1 kinase. We use ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent) and TIES (thermodynamic integration with enhanced sampling) protocols to rank the binding free energies. The predicted binding free energies from ESMACS simulations show good correlations with experimental data for subsets of the compounds. Consistent binding free energy differences are generated for TIES and ESMACS. Although an unexplained overestimation exists, we obtain excellent statistical rankings across the set of compounds from the TIES protocol, with a Pearson correlation coefficient of 0.90 between calculated and experimental activities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2017

The Astromaterials X-Ray Computed Tomography Laboratory at Johnson Space Center

The Astromaterials Acquisition and Curation Office at NASA's Johnson Space Center (hereafter JSC curation) is the past, present, and future home of all of NASA's astromaterials sample collections. JSC curation currently houses all or part of nine different sample collections: (1) Apollo samples (1969), (2) Lunar samples (1972), (3) Antarctic meteorites (1976), (4) Cosmic Dust particles (1981), (5) Microparticle Impact Collection (1985), (6) Genesis solar wind atoms (2004); (7) Stardust comet Wild-2 particles (2006), (8) Stardust interstellar particles (2006), and (9) Hayabusa asteroid Itokawa particles (2010). Each sample collection is housed in a dedicated clean room, or suite of clean rooms, that is tailored to the requirements of that sample collection. Our primary goals are to maintain the long-term integrity of the samples and ensure that the samples are distributed for scientific study in a fair, timely, and responsible manner, thus maximizing the return on each sample. Part of the curation process is planning for the future, and we also perform fundamental research in advanced curation initiatives. Advanced Curation is tasked with developing procedures, technology, and data sets necessary for curating new types of sample collections, or getting new results from existing sample collections [2]. We are (and have been) planning for future curation, including cold curation, extended curation of ices and volatiles, curation of samples with special chemical considerations such as perchlorate-rich samples, and curation of organically- and biologically-sensitive samples. As part of these advanced curation efforts we are augmenting our analytical facilities as well. A micro X-Ray computed tomography (micro-XCT) laboratory dedicated to the study of astromaterials will be coming online this spring within the JSC Curation office, and we plan to add additional facilities that will enable nondestructive (or minimally-destructive) analyses of astromaterials in the near future (micro-XRF, confocal imaging Raman Spectroscopy). These facilities will be available to: (1) develop sample handling and storage techniques for future sample return missions; (2) be utilized by PET for future sample return missions; (3) be used for retroactive PET (Positron Emission Tomography)-style analyses of our existing collections; and (4) for periodic assessments of the existing sample collections. Here we describe the new micro-XCT system, as well as some of the ongoing or anticipated applications of the instrument.

Zeigler, R. A.↗

NASA NTRS2017

The Astromaterials X-Ray Computed Tomography Laboratory at Johnson Space Center

Zeigler, R. A.↗

NASA NTRS2018

The Astromaterials X-Ray Computed Tomography Laboratory at Johnson Space Center

The Astromaterials Acquisition and Cura-tion Office at NASA's Johnson Space Center (hereafter JSC curation) is the past, present, and future home of all of NASA's astromaterials sample collections. JSC curation currently houses all or part of nine different sample collections. Our primary goals are to maintain the long-term integrity of the samples and ensure that the samples are distributed for scientific study in a fair, timely, and responsible manner, thus maximizing the return on each sample. Part of the curation process is planning for the future, thus we also perform funda-mental research in advanced curation initiatives. Ad-vanced Curation is tasked with developing procedures, technology, and data sets necessary for curating new types of sample collections, or getting new results from existing sample collections [1]. As part of these ad-vanced curation efforts we are augmenting our analyti-cal facilities.

Zeigler, R. A.↗

NASA NTRSDate not supplied

Development of the Thermal Interface Between the Dragonfly Mass Spectrometer and the DrACO Sample Delivery Carousel

Icy celestial bodies are an exciting new frontier for surface exploration and in-situ sampling and analysis. These destinations are inherently cryogenic in nature, and each body presents unique challenges related to thermal design. The Dragonfly mission to Titan is one such example. One of the most important requirements of a sampling system is to preserve the integrity of the surface material. The interface between the Dragonfly Mass Spectrometer (DraMS) and the Drill for Acquisition of Complex Organics (DrACO) is complicated by several competing requirements. Development of this interface has required the use of new enabling technologies such as 3D printing to achieve a successful design. This overview of the DraMS Cryogenic subsystem will show how the design meets all the requirements of the interface and preserves integrity of Titan surface samples.

Peter W. Barfknecht↗

NASA NTRS2017

Magnetic Shield Design Modeling and Validation on SWOT Spacecraft Applied to Mars Flux Pinning Orbiting Sample Design

A modeling methodology was developed for use on the Surface Water and Ocean Topography (SWOT) mission for the computational modeling and design of a magnetic shield for a 63 A-sq m source. Shield options were modeled and tested across various design parameters and validated with measurement. Measurement results fell within 10% of simulation in most cases of concern with sources of error well understood. These methods results informed a subsequent modeling activity for a future Mars Sample Return (MSR) mission concept with stringent magnetic cleanliness requirements to retain geologic integrity of the samples. One option for capturing the sample from orbit requires rare earth magnets in close proximity to the Martian samples. Magnetic modeling with a finite-element method solver estimated the magnetic environment and established the need for shielding. Further modeling then determined the shielding necessary to meet magnetic requirements, followed by the design of a mass-optimized solution.

Gonzales, Edward↗

DOE OSTI2023

Microextraction–TQ–ICP–MS for the Direct Analysis of U and Pu from Cotton Swipes

Here, the microextraction sampling technique was integrated with triple quadrupole–inductively coupled plasma–mass spectrometry (TQ–ICP–MS) to directly sample and measure the isotopic compositions of uranium (U) and plutonium (Pu) from cotton swipes. Once extracted, the U/Pu were directed into the TQ–ICP–MS instrument for isotopic determination. Carbon dioxide (CO 2 ) and helium (He) gases were delivered to a collision reaction cell within the ICP–MS system for ion separation. The CO 2 reacts with the U + forming UO + which is ultimately separated from the Pu + ions of interest in the third quadrupole. This study demonstrates direct liquid extraction of U/Pu from a solid surface and subsequent measurement by TQ–ICP–MS in <60 s. Flow rates were optimized (0.3 mL min –1 CO 2 and 5 mL min –1 He) in the reaction cell of the ICP–MS system to maximize the Pu signal while minimizing U interferences (i.e., 238 U + tail and 238 UH + ) at m/z 239. Low levels of Pu (~2 pg) were deposited on a cotton swipe along with U at concentrations ranging from 20 to 200 ng. The 240 Pu/ 239 Pu ratio was measured with <7% relative difference from the certified value at all U concentrations. Major and minor U isotope ratios were also measured with <4% relative difference. This highlights that the microextraction–TQ–ICP–MS method can extract a mixed U/Pu sample directly from a cotton swipe and measure both isotopic systems without chemical separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

A systematic analytical framework for multi-source municipal solid waste characterization for energy recovery

Advancing municipal solid waste (MSW) management from disposal-oriented practices toward circular, value-driven systems requires standardized methodologies capable of identifying material composition and resource recoverable potential at the point of generation. Despite extensive research, MSW characterization remains fragmented due to inconsistences in sampling methodologies, waste sorting categories, and temporal coverage across previous studies which limit cross-site comparability, reproducibility, and constrain the reliable evaluation of potential resource recovery pathways. This lack of consistency has hindered the development of a unified framework for MSW characterization and resource assessment. This study introduces a standardized, field-validated protocol for MSW sampling and composition analysis that ensures consistent, traceable data across diverse waste sources. The protocol integrates randomized spatial sampling, systematic material sorting, and controlled subsampling for multi-site and multi-season field campaigns. Validation included MSW collection from residential, grocery, restaurant, and school MSW streams across five U.S. states, including Maryland, Idaho, Virginia, Ohio, and Mississippi, to demonstrate the protocol’s ability to identify source-based composition patterns relevant to resource recovery applications. Grocery and restaurant streams were dominated by food waste and high-moisture organics, while school waste contained higher paper content and residential waste showed greater heterogeneity. Aggregation into energy-relevant fractions highlighted practical recovery pathways via anaerobic digestion or gasification, supporting data-driven planning, policy, and circular economy strategies for sustainable waste management across waste sources.

09 BIOMASS FUELS↗

DOE OSTI2021

Cell-Type-Specific Proteomics Analysis of a Small Number of Plant Cells by Integrating Laser Capture Microdissection with a Nanodroplet Sample Processing Platform

Plant organs and tissues contain multiple cell types, which are well organized in 3-dimensional structure to efficiently perform physiological functions such as homeostasis, response to environmental perturbation, pathogen infection. It is critically important to perform molecular measurements at the cell-type-specific level to discover mechanisms and unique features of cell populations that govern differentiation and respond to external perturbations. Although mass spectrometry-based proteomics has been demonstrated as an enabling discovery tool to study plant physiology, conventional approaches require millions of cells to generate robust biological conclusions. Such requirements mask the cell-to-cell heterogeneities and limit the comprehensive profiling of plant proteins at spatially resolved and cell-type-specific resolutions. This protocol describes a recently-developed proteomics workflow for studying a small number of plant cells by integrating laser capture microdissection, microfluidic nanodroplet-based sample preparation, with ultrasensitive liquid chromatography-mass spectrometry. Using poplar as a model tree species, we provide detailed protocols, including plant tissue harvest, tissue preparation, cryosectioning, laser microdissection, protein digestion, mass spectrometry measurement, and data analysis. We show the workflow enables the precise identification and quantification of thousands of proteins from hundreds of isolated plant root and leaf cells.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2019

Using X-Ray Computed Tomography as a Tool for Preliminary Examination Tool of Current and Future Extraterrestrial Sample Return Missions

The Astromaterials Acquisition and Curation Office at the Johnson Space Center is the past, present, and future home of all of NASA’s astromaterials sample collections. The primary goals of the curation office are to maintain the long-term integrity of the samples and ensure that the samples are distributed for scientific study in a fair, timely, and responsible manner, thus maximizing the return on each sample. Part of the curation process is planning for the future. To this end, we perform fundamental research in advanced curation initiatives to better prepared for future sample return missions. Advanced Curation is tasked with developing procedures, technology, and data sets necessary for curating new sample collections, or getting new results from existing sample collections. As part of these advanced curation efforts, we have installed and are operating a Nikon XTH 320 X-ray Computed Tomography(XCT) system in the JSC curation office with four interchangeable X-ray sources, a large-area detector, and a heavy-duty stage. These instrument characteristics allow us exceptional flexibility to analyze a wide range of sample sizes, from sub-mm soil particles to rocks >10 cm in diameter. The penetrative nature of the XCT scans allows for astromaterials samples to be analyzed within sealed low-density containers (e.g., Teflon bags), preserving the pristinity of the samples. We have begun scanning of the Apollo and Antarctic Meteorite sample suites in order to non-destructively map out lithic clasts (and other features) within the samples. The data from these scans will be made available to scientists via the JSC curation website and the Astromaterials Curation Newsletter. We anticipate sample requests from these “new” lithic clasts identified in these “old” samples. We also anticipate that XCT analyses like these would be useful for future sample return missions, like the OSIRIS REx mission, as well as future sample return missions.

Zeigler, Ryan↗

NASA NTRSDate not supplied

Remotely-Sensed Aerosol Optical Properties Retrieved from a High Spectral Resolution Lidar (HSRL) During the FIREX-AQ Field Campaign

The NASA Langley Research Center’s High Spectral Resolution Lidar with Differential Absorption Lidar (HSRL-DIAL) instrument was flown on the NASA DC-8 aircraft during the Fire Influence on Region to Global Environments and Air Quality (FIREX-AQ; https://www.esrl.noaa.gov/csl/projects/firex-aq/) field campaign. The airborne HSRL-DIAL system retrieves aerosol backscatter and depolarization at 3 wavelengths (355, 532, and 1064 nm), aerosol extinction at 532 nm, and ozone concentration (differential at 290 and 300 nm). Additionally, the HSRL-DIAL system incorporates both a zenith and nadir telescope allowing for retrievals from in-smoke sampling to be integrated through the plume. During the first portion of the FIREX-AQ campaign, the DC8 aircraft sampled more than ten large-scale fires with varying fuels, combustion stages, and metrological conditions, with some fires being sampled multiple times across separate days. This presentation focuses on the retrievals of aerosol backscatter (at 532 and 1064 nm), aerosol depolarization (at 532 nm and 1064 nm), aerosol optical thickness (at 532 nm), lidar ratio, and color ratio to examine the changes in these properties in the smoke plume as they are advected downwind.

Taylor Shingler↗

DOE OSTI2025

J/ ψ -hadron correlations at midrapidity in pp collisions at $\sqrt{s}$ = 13 TeV

We report on the measurement of inclusive, non-prompt, and prompt J/ψ-hadron correlations by the ALICE Collaboration at the CERN Large Hadron Collider in pp collisions at a center-of-mass energy of 13 TeV. The correlations are studied at midrapidity (|y| < 0.9) in the transverse momentum ranges p T < 40 GeV/c for the J/ψ and 0.15 < p T < 10 GeV/c and |η| < 0.9 for the associated hadrons. The measurement is based on minimum bias and high multiplicity data samples corresponding to integrated luminosities of L int = 34 nb −1 and L int = 6.9 pb −1 , respectively. In addition, two more data samples are employed, requiring, on top of the minimum bias condition, a threshold on the tower energy of E = 4 and 9 GeV in the ALICE electromagnetic calorimeters, which correspond to integrated luminosities of L int = 0.9 pb −1 and L int = 8.4 pb −1 , respectively. The azimuthally integrated near and away side yields of associated charged hadrons per J/ψ trigger are presented as a function of the J/ψ and associated hadron transverse momentum. The measurements are discussed in comparison to PYTHIA calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2019

The Acquisition, Containment, and Curation of Mars Samples on Earth

The Astromaterials Acquisition and Curation Office at NASA Johnson Space Center (henceforth AACO) is responsible for receiving and curating all of NASA’s extraterrestrial samples, current and future (as per NASA Policy Directive (NPD) 7100.10E “Curation of Extraterrestrial Materials”). As such, the AACO coordinates sample capture, containment, and transportation to the curation facility as well as documents, preserves, prepares, and distributes all of the samples within NASA’s astromaterial collections for research, education, and public outreach. Since the lunar rock and soil samples returned during the Apollo Program, NASA’s first Class V Restricted Earth Return Missions, the AACO curates six other astromaterials collections. Lessons learned from each collection and respective missions (e.g. Apollo, Genesis, Stardust) as well as advancements in science and technology have informed the AACO’s plan for acquiring and curating Martian samples. Given the nature of the collection, a mobile and modular facility is recommended. The two broad requirements a Mars sample facility must maintain are: 1) the ability to contain the samples to protect the public from exposure of an “unknown unknown” biological agent and 2) ensure the scientific integrity of the samples are maintained (while maximizing scientific outcome). Although Apollo samples were eventually deemed safe and released to the scientific community for evaluation, there is no guarantee that this will be the case for Martian samples. Therefore, the facility in which the samples will be contained and investigated must be modular and able to accommodate an array of instrumentation that could be highly variable depending on the initial scientific outcomes. Furthermore, in order to facilitate proper sample capture and containment upon landing as well as sample distribution to other laboratories with proper containment, a mobile facility is a valuable investment.

Harrington, Andrea D.↗

NASA NTRS1983

Design considerations for high-power VHF radar transceivers: The Poker Flat MST radar phase control system

Sixty-four separate 50-kW peak-power transmitters are distributed throughout the 200 x 200 meter Poker Flat MST radar antenna array. The relative phase of each transmitter is automatically controlled by a 64-channel unit located in the main building at the edge of the antenna. The phase control unit is described. In operation the RF pulse from a transmitter coupler is power divided and compared with the phase reference in a mixer. The mixer output is low-pass filtered and sampled near the center of the resulting video pulse by an amplifying sample-and-hold integrated circuit. Phase control is effected by maintaining the mixer output pulse near zero volts by amplifying the sample-and-hold output which then drives the voltage-controlled phase shifter in the direction to null the mixer output. The voltage-controlled shifter achieves over 360 deg phase shift in the range from 0.7 to 24 volts. When the voltage into the shifter tracks to either voltage limit the wrap-around control resets the voltage so that the shifter is always operating within its control range.

Ecklund, W. L.↗

NASA NTRS1999

Sample Acquisition Techniques for Exobiology Flight Experiments

Exobiology Flight Experiments involve complex analyses conducted in environments far different than those encountered in terrestrial applications. A major part of the analytical challenge is often the selection, acquisition, delivery and, in some cases, processing of a sample suitable for the analytical requirements of the mission. The added complications of severely limited resources and sometimes rigid time constraints combine to make sample acquisition potentially a major obstacle for successful analyses. Potential samples come in a wide range including planetary atmospheric gas and aerosols (from a wide variety of pressures), planetary soil or rocks, dust and ice particles streaming off of a comet, and cemetery surface ice and rocks. Methods to collect and process sample are often mission specific, requiring continual development of innovative concepts and mechanisms. These methods must also maintain the integrity of the sample for the experimental results to be meaningful. We present here sample acquisition systems employed from past missions and proposed for future missions.

Kojiro, Daniel R.↗

DOE OSTI2025

Accelerating the discovery of low-energy structure configurations: A computational approach that integrates first-principles calculations, Monte Carlo sampling, and Machine Learning

Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys considered candidate PFMs is key because it determines the most stable arrangement of atoms within the alloy, directly influencing its phase stability, structural integrity, and thermo-mechanical properties. However, since the search space grows exponentially with the number of atoms considered, obtaining such MECs using computationally expensive first-principles DFT calculations often results in a cumbersome task. To escape the above compromise between physical fidelity and computational efficiency, we have developed a novel physics-based data-driven approach that combines Monte Carlo sampling, first-principles DFT calculations, and Machine Learning to accelerate the discovery of MECs in multi-component alloys. More specifically, we have leveraged well-established Cluster Expansion (CE) techniques with Local Outlier Factor models to establish strategies that enhance the reliability of the CE method. In this work, we demonstrated the capabilities of the proposed approach for the particular case of a tungsten-based quaternary high-entropy alloy. However, the method is applicable to other types of alloys and enables a wide range of applications.

36 MATERIALS SCIENCE↗

DOE OSTI2023

SSGUI v1.0

SSGUI is a web-based application that integrates the integrative genomics browser (IGV) with upstream alignment pipelines enabling rapid analysis of a batch of next-generation sequencing (NGS) samples. The input to SSGUI is an NGS file system directory that is organized by experiment and reference sequence. The output is an online dashboard containing various sequencing statistics for each sample and an integrated IGV plugin enabling rapid analysis of aligned NGS reads.

Kulawik, Mark↗