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NASA NTRSDate not supplied

Options for Offloading a 90-Ton Common Habitat from its Lander on the Surface of Mars

The Common Habitat is a large, long-duration habitat being explored as part of a conceptual study (not an active NASA program) that uses an SLS core stage liquid oxygen (LOX) tank as its primary structure. Measuring 8.4 meters in diameter and 15.6 meters in length, it is manufactured as a habitat and launched as such into space. It is intended for use on the Moon as part of a permanently occupied outpost, on Mars as part of an outpost that will be occupied for hundreds of days at a time, and in deep space as part of the Deep Space Exploration Vehicle where it will support crewed missions up to 1200 days in duration. A study of internal orientation and crew size resulted in a Common Habitat configuration sized for a crew of eight with a three-deck horizontal orientation. There are obvious challenges associated with the delivery of such a large habitat, which may mass as much as 90-tons when initially deployed. The Mars destination in particular imposes extreme challenges due to Martian gravity. This paper identifies initial options for the offloading of a 90-ton Common Habitat from a lander spacecraft on the surface of Mars. On Mars, the Common Habitat is part of a surface outpost where a Habitation Zone includes the Common Habitat docked to a two-chamber airlock node, up to two logistics modules, and up to two pressurized rovers. It is connected by underground conduit to a radiator farm and communications tower assembly. These elements and other surface infrastructure, including robotic systems for surface preparation, are landed prior to the Common Habitat. In the baseline Common Habitat Architecture, the Common Habitat is delivered on the third heavy cargo flight. The Habitation Zone configuration dictates that the Common Habitat needs to be offloaded from the lander. All of the docked elements require direct access to the surface and the Common Habitat must actually be placed in a trench to lower its docking ports to be level with those of the mated elements. Additionally, the habitat must be emplaced in a horizontal configuration, while for any conceivable Earth launch system it must be launched in a vertical configuration. It is true that the Common Habitat must be offloaded from its lander on both the Moon and Mars and a common offloading system must therefore work in both destinations. Mars, however, is considered the driving case for offloading in most, but not all, aspects. A four-day internal study in 2021 recommended that a modified Starship be used to land the Common Habitat on Mars and considered multiple approaches to offload the Common Habitat from the payload section and lower it to the surface. The topic was presented at a public hackathon organized by the Johnson Space Center’s Emerge Employee Resource Group. One team took on the challenge and proposed a concept in some ways similar to the previously considered jib crane. Despite the excellent innovation in the team’s work, a number of study refinements are necessary to truly establish feasibility. These and other future work needed to mature the concept are discussed in this work.

Lander Offloading↗

NASA NTRSDate not supplied

Towards Plume Impingement Modeling in Space Environments

After 30 years human presence in low-earth orbit, NASA is returning to the moon and eventually will go to Mars. To this end, NASA is constructing the Lunar Gateway, an ISS-like space station to act as a home base for Lunar exploration. A large space station must be assembled while in orbit, using a “piecemeal” approach. In this context, it means that the different modules will arrive at different times and attach to what is already in service. The ISS provides an excellent example of this approach, and the proposed Lunar Gateway will undergo a similar assembly process. This assembly is achieved via “docking” maneuvers between modules, which are made possible by sequential firings of the onboard reaction control system (RCS) thrusters. They work by firing hot gases to produce adverse thrust and the needed change in velocity to safely finish the docking approach. The issue is that the gas from these thrusters' forms flow structures described as “plumes” and can impinge onto the outer surfaces of the space station, causing unwanted forces and moments, heat loads, sediment deposition, and in extreme cases, even surface erosion. All mechanisms that can damage the space station and must be avoided. Both permanent and visiting modules will have these RCS thruster exhaust impingement problems. Accurately and efficiently modeling these plume is an involved multi-physics calculation but also an important tool when designing the control algorithms of approaching modules. This poster presents progress towards this simulation on two fronts. First is the verification of OpenFOAM for rarefied plume impingement calculations by direct comparison to published DAC cases. Second is the estimation of plume impingement strikes over the time scale of an entire docking event. This is done by using a simple plume source flow model and a prescribed motion visualizer—coded in Python. Together these tools help push NASA's capabilities for simulating these plume impingement effects.

Rarefied Flows↗

DOE OSTI2024

A goldilocks computational protocol for inhibitor discovery targeting DNA damage responses including replication-repair functions

While many researchers can design knockdown and knockout methodologies to remove a gene product, this is mainly untrue for new chemical inhibitor designs that empower multifunctional DNA Damage Response (DDR) networks. Here, we present a robust Goldilocks (GL) computational discovery protocol to efficiently innovate inhibitor tools and preclinical drug candidates for cellular and structural biologists without requiring extensive virtual screen (VS) and chemical synthesis expertise. By computationally targeting DDR replication and repair proteins, we exemplify the identification of DDR target sites and compounds to probe cancer biology. Our GL pipeline integrates experimental and predicted structures to efficiently discover leads, allowing early-structure and early-testing (ESET) experiments by many laboratories. By employing an efficient VS protocol to examine protein-protein interfaces (PPIs) and allosteric interactions, we identify ligand binding sites beyond active sites, leveraging in silico advances for molecular docking and modeling to screen PPIs and multiple targets. A diverse 3,174 compound ESET library combines Diamond Light Source DSI-poised, Protein Data Bank fragments, and FDA-approved drugs to span relevant chemotypes and facilitate downstream hit evaluation efficiency for academic laboratories. Two VS per library and multiple ranked ligand binding poses enable target testing for several DDR targets. This GL library and protocol can thus strategically probe multiple DDR network targets and identify readily available compounds for early structural and activity testing to overcome bottlenecks that can limit timely breakthrough drug discoveries. By testing accessible compounds to dissect multi-functional DDRs and suggesting inhibitor mechanisms from initial docking, the GL approach may enable more groups to help accelerate discovery, suggest new sites and compounds for challenging targets including emerging biothreats and advance cancer biology for future precision medicine clinical trials.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Structure-Based Design of Small-Molecule Inhibitors of Human Interleukin-6

Human Interleukin-6 (hIL-6) is a pro inflammatory cytokine that binds to its receptor, IL-6Rα followed by binding to gp130 and subsequent dimerization to form a hexamer signaling complex. As a critical inflammation mediator, hIL-6 is associated with a diverse range of diseases and monoclonal antibodies in clinical use that either target IL-6Rα or hIL-6 to inhibit signaling. Here, we perform high-throughput structure-based computational screening using ensemble docking for small-molecule antagonists for which the target conformations were taken from 600 ns long molecular dynamics simulations of the apo protein. Prior knowledge of the contact sites from binary complex studies and experimental work was incorporated into the docking studies. The top 20 scoring ligands from the in silico studies after post analysis were subjected to in vitro functional assays. Among these compounds, the ligand with the second-highest calculated binding affinity experimentally showed an ~84% inhibitory effect on IL6-induced STAT3 reporter activity at 10 μM concentration. This finding may pave the way for designing small-molecule inhibitors of hIL-6 of therapeutic significance.

Human Interleukin-6↗

NASA NTRS2016

Navigation and Alignment Aids Concept of Operations and Supplemental Design Information

The IDSS Navigation and Alignment Aids Concept of Operations and Supplemental Design Information document provides supplemental information to the IDSS IDD. The guide provides insight into the navigation and alignment aids design, and how those aids can be utilized by incoming vehicles for proximity operations and docking. The navigation aids are paramount to successful docking.

International Docking Standard Target↗

NASA NTRS2020

Electric Six Degree of Freedom Installation Timelapse (Six Degree of Freedom Dynamic Test System)

The Six-degree-of-freedom Dynamic Test System (SDTS) is a short-range real-time motion based testing platform. Its primary use at NASA/JSC has been for development and qualification testing of docking systems, robotic assisted berthing mechanisms, and dynamic attachment systems. The SDTS is a closed-loop force feedback system that can simulate on-orbit contact dynamics between two vehicles utilizing the actual mechanical interfaces for testing. The facility is controlled by interconnected computers running real-time simulation software that takes measured contact forces, integrates the equations of motion in real time, and provide those states back into the motion table. This infrastructure can also be used for non-mating applications such as relative position sensor testing/evaluations. The SDTS facility provides a superstructure for mounting test articles, multiple test sensors, an intercom network for voice communications, and a synchronized timing system for data acquisition that includes HD video. This time-lapse video shows the buildup and testing of a modern electric actuation system created by Mikrolar, Inc. at the Johnson Space Center. This motion base will replace the current hydraulic actuator system, which is been in use since the 1970s, for all-future NASA testing. Once the system goes through customization to provide JSC’s unique closed-loop environment, the facility will help certify docking system and attach mechanisms on the ground before we send the first woman and the next man to the lunar surface

hexapod↗

NASA NTRSDate not supplied

Design, Development, and Test of the Advanced Apollo Orbital Assembly System

As spaceflight moves toward commercial solutions for Crew Vehicles and Space Stations, opportunity exists to lower costs with novel designs. Probe and cone docking systems provide a lightweight, low cost, and high-performance docking solution. This work revisits the Apollo probe and cone design and modifies it for the requirements of today’s computer-controlled spacecraft. This new system is called the Advanced Apollo Orbital Assembly (APOA) system, and is intended to support satellite, cargo, and space station assembly missions. A simulation of the APOA was programmed, components were sized, and a design was created by scaling the probe to the size of an EELV Secondary Payload Adapter (ESPA) tunnel. Prototype test hardware was 3D printed using Fused Deposition Modeling (FDM) methods with Polylactic Acid (PLA) material. Testing of the APOA-ESPA was conducted at Marshall Space Flight Center’s (MSFC) Flat Floor, and a test-correlated simulation is used to evaluate a Monte-Carlo of Initial Contact Conditions (ICC’s) to establish baseline performance. The successful development, test, and correlation of the APOA-ESPA proves the design validity and increases Technology Readiness Level (TRL) from 2 to 4. This work opens the door to construction of an APOA-ESPA from flight like materials, and to develop a larger scale prototype APOA. When the full scale APOA is incorporated with the Common Berthing Mechanism (CBM), becomes the Hybrid Berthing System (HBS), which allows for berthing without a robotic arm.

Berthing↗

DOE OSTI2025

An evolutionarily conserved tryptophan cage promotes folding of the extended RNA recognition motif in the hnRNPR ‐like protein family

Abstract The heterogeneous nuclear ribonucleoprotein (hnRNP) R‐like family is a class of RNA binding proteins in the hnRNP superfamily with diverse functions in RNA processing. Here, we present the 1.90 Å X‐ray crystal structure and solution NMR studies of the first RNA recognition motif (RRM) of human hnRNPR. We find that this domain adopts an extended RRM (eRRM1) featuring a canonical RRM with a structured N‐terminal extension (N ext ) motif that docks against the RRM and extends the β‐sheet surface. The adjoining loop is structured and forms a tryptophan cage motif to position the N ext motif for docking to the RRM. Combining mutagenesis, solution NMR spectroscopy, and thermal denaturation studies, we evaluate the importance of residues in the N ext –RRM interface and adjoining loop on eRRM folding and conformational dynamics. We find that these sites are essential for protein solubility, conformational ordering, and thermal stability. Consistent with their importance, mutations in the N ext –RRM interface and loop are associated with several cancers in a survey of somatic mutations in cancer studies. Sequence and structure comparison of the human hnRNPR eRRM1 to experimentally verified and predicted hnRNPR‐like proteins reveals conserved features in the eRRM.

Biochemistry & Molecular Biology↗

DOE OSTI2025

Characterization of Two Positional Isomers of the Cs + Gly Complex Using Two-Color, IR–IR Photobleaching of the Cryogenically Cooled Ions

Metal ion binding to amino acid residues is an important interaction motif that controls the tertiary structures of oligopeptides. Analyses of the vibrational band patterns displayed by the amino acid scaffolds are commonly used to characterize the local docking motifs. Here we carry out two-color, IR-IR photobleaching measurements to obtain isomer-selective vibrational spectra of the Cs + Gly ion-molecule complex isolated in a cryogenically cooled, radiofrequency ion trap. The distinct band patterns of two non-interconverting isomers are observed and traced to different bidentate binding motifs between Cs + and the glycine scaffold. In one isomer, the ion attaches to the oxygen atoms of the carboxyl group whereas in the other it docks to the amino nitrogen and the carbonyl oxygen. Attachment to the acid head group yields a very diffuse absorption associated the OH group engaged in a strong intramolecular H-bond that closes a 5 membered ring. Furthermore, the band assignments, rearrangement pathways and electrostatic distortion of the electron density distributions in the glycine scaffold by the proximal ion are explored with electronic structure calculations and anharmonic theory.

Infrared spectroscopy↗

DOE OSTI2025

DNA-PAINT Imaging with Hydrogel Imprinting and Clearing

Hydrogel-embedding is a versatile technique in fluorescence microscopy, offering stabilization, optical clearing, and the physical expansion of biological specimens. DNA-PAINT is a super-resolution microscopy approach based on the diffusion and transient binding of fluorescently labeled oligos, but its feasibility in hydrogels has not yet been explored. In this study, we demonstrate that polyacrylamide hydrogels support sufficient diffusion for effective DNA-PAINT imaging. Using acrydite-anchored oligonucleotides imprinted from patterned DNA origami nanostructures and microtubule filaments in fixed cells, we find that hydrogel embedding preserves docking strand positioning at the nanoscale. Sample clearing via protease treatment had minor structural effects on the microtubule structure and enhanced diffusion and accessibility to hydrogel-imprinted docking strands. Our work demonstrates promising potential for diffusion and binding-based fluorescence imaging applications in hydrogel-embedded samples.

DNA origami↗

DOE OSTI2026

Elucidating molecular level interfacial interactions between a de novo protein and nucleated calcite with solid-state NMR

Biomineralization is the process by which organisms use biomolecules to produce hierarchically structured organic–inorganic composites. Using biology as inspiration, a protein construct (FD31) was previously designed to accelerate formation of nano-calcite with an unconventional {110} face. Here, to understand the molecular interactions essential for protein aided calcite nucleation, solid-state nuclear magnetic resonance (ssNMR) spectroscopy was used in this work to characterize the FD31–calcite interface at the atomic level. Glutamic acid side chains designed to interact directly with calcium ions on the surface were found to have dynamics on the sub-millisecond timescale, indicating possible interactions between the protein and surface waters that were not included in the original model. Dipolar ssNMR recoupling techniques also showed that the protein backbone is ∼2 Å closer to the surface than in the original docking model. Refined molecular simulations were done in the presence of explicit waters, which resulted in the protein backbone closer to the surface than in the original docking structure, providing better agreement with experiment and highlighting the important role played by water in FD31–calcite interactions. While this work provides the first experimental confirmation that FD31 interactions with calcite are localized to the surface of the protein designed to serve as a template, these studies do indicate a more dynamic binding and closer binding mode between FD31 and the nucleated surface than originally proposed. In all, this enhanced molecular insight into the FD31–calcite interface has advanced our fundamental understanding of the atomic interactions at the organic–inorganic interface and will aid in the design of biological templates for the nucleation of inorganic crystals.

Close, Emily G. S. [Pacific Northwest National Lab↗

DOE OSTI2025

Structural basis for aminoacylation of cellular modified tRNALys3 by human lysyl-tRNA synthetase

Abstract The average eukaryotic transfer ribonucleic acid (tRNA) contains 13 post-transcriptional modifications; however, their functional impact is largely unknown. Our understanding of the complex tRNA aminoacylation machinery in metazoans also remains limited. Herein, using a series of high-resolution cryo-electron microscopy (cryo-EM) structures, we provide the mechanistic basis for recognition and aminoacylation of fully modified cellular tRNALys3 by human lysyl-tRNA synthetase (h-LysRS). The tRNALys3 anticodon loop modifications S34 (mcm5s2U) and R37 (ms2t6A) play an integral role in recognition by h-LysRS. Modifications in the T-, variable-, and D-loops of tRNALys3 are critical for ordering the metazoan-specific N-terminal domain of LysRS. The two catalytic steps of tRNALys3 aminoacylation are structurally ordered; docking of the 3′-CCA end in the active site cannot proceed until the lysyl–adenylate intermediate is formed and the pyrophosphate byproduct is released. Association of the h-LysRS–tRNALys3 complex with a multi-tRNA synthetase complex-derived peptide shifts the equilibrium toward the 3′-CCA end “docked” conformation and allosterically increases h-LysRS catalytic efficiency. The insights presented here have broad implications for understanding the role of tRNA modifications in protein synthesis, the human aminoacylation machinery, and the growing catalog of metabolic and neurological diseases linked to it.

Devarkar, Swapnil C. (ORCID:000000029271243X)↗

DOE OSTI2025

Case Study: Seattle Waterfront Networked Microgrid Evaluation - Case Study for Port Electrification Handbook

Many ports and waterfronts are evaluating alternative electrification efforts, including electrification of passenger and vehicle ferries. In Seattle, the Washington State Department of Transportation, in conjunction with Seattle City Light (the local utility) and the Port of Seattle, are working to deploy a hybrid electric ferry and provide charging at Seattle’s Colman dock. As part of this ferry electrification effort, Seattle City Light is considering including a large battery energy storage system (BESS) to help “buffer” the ferry charging. The “buffer” provides energy arbitrage and spreads out the large amount of power needed to recharge the ferry to times when the ferry is out of the dock – rather than one very large peak for 15 minutes, the battery storage allows it to be a smaller power value over a longer duration. This initial BESS concept served as the jumping off point to explore an expanded microgrid concept via a notional test system that incorporates additional distributed energy resources (DER) and infrastructure upgrades to the local distribution infrastructure at the Seattle Waterfront and neighboring Port of Seattle properties. This case study examined the potential for secondary use of the BESS within a networked microgrid during the scenario of a large-scale power outage, such as a natural disaster.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

DataSet for Elucidating molecular level interfacial interactions between a de novo protein and nucleated calcite with solid-state NMR

Biomineralization is the process by which organisms use biomolecules to produce hierarchically structured organic-inorganic composites. Using biology as inspiration, a protein construct (FD31) was previously designed to accelerate formation of nano-calcite with an unconventional {110} face. To understand the molecular interactions essential for protein aided calcite nucleation, solid-state nuclear magnetic resonance (ssNMR) spectroscopy was used in this work to characterize the FD31-calcite interface at the atomic level. Glutamic acid side chains designed to interact directly with calcium ions on the surface were found to have dynamics on the sub-millisecond timescale, indicating possible interactions between the protein and surface waters that were not included in the original model. Dipolar ssNMR recoupling techniques also showed that the protein backbone is ~2 Å closer to the surface than in the original docking model. Refined molecular simulations were done in the presence of explicit waters, which resulted in the protein backbone closer to the surface than in the original docking structure, providing better agreement with experiment and highlighting the important role played by water in FD31-calcite interactions. These studies provide the first experimental evidence to confirm that FD31 interactions with calcite are localized to the surface of the protein designed to serve as a template. However, these studies do indicate a more dynamic binding and closer binding mode between FD31 and the nucleated surface than originally proposed. In all, this enhanced molecular insight into the FD31-calcite interface has advanced our fundamental understanding of the atomic interactions at the organic-inorganic interface and will aid in the design of biological templates for the nucleation of inorganic crystals.

Saccuzzo Close, Emily Grace [Pacific Northwest Nat↗

DOE OSTI2025

Structural Insights into the Dynamics of Water in SOD1 Catalysis and Drug Interactions

Superoxide dismutase 1 (SOD1) is a crucial enzyme that protects cells from oxidative damage by converting superoxide radicals into H 2 O 2 and O 2 . This detoxification process, essential for cellular homeostasis, relies on a precisely orchestrated catalytic mechanism involving the copper cation, while the zinc cation contributes to the structural integrity of the enzyme. This study presents the 2.3 Å crystal structure of human SOD1 (PDB ID: 9IYK), revealing an assembly of six homodimers and twelve distinct active sites. The water molecules form a complex hydrogen-bonding network that drives proton transfer and sustains active site dynamics. Our structure also uncovers subtle conformational changes that highlight the intrinsic flexibility of SOD1, which is essential for its function. Additionally, we observe how these dynamic structural features may be linked to pathological mutations associated with amyotrophic lateral sclerosis (ALS). By advancing our understanding of hSOD1’s mechanistic intricacies and the influence of water coordination, this study offers valuable insights for developing therapeutic strategies targeting ALS. Our structure’s unique conformations and active site interactions illuminate new facets of hSOD1 function, underscoring the critical role of structural dynamics in enzyme catalysis. Moreover, we conducted a molecular docking analysis using SOD1 for potential radical scavengers and Abelson non-receptor tyrosine kinase (c-Abl, Abl1) inhibitors targeting misfolded SOD1 aggregation along with oxidative stress and apoptosis, respectively. The results showed that CHEMBL1075867, a free radical scavenger derivative, showed the most promising docking results and interactions at the binding site of hSOD1, highlighting its promising role for further studies against SOD1-mediated ALS.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1968

Fuel transfer system permits rapid coupling

Docking and fuel transfer system provides an efficient method for transferring fuel from a tanker to another vehicle. With this system, no triggering operation is required prior to docking, the support system can be rigidized by simply locking the rams of shock absorbers, and no separate fuel line coupling action is required.

West, A. M.↗

NASA NTRS1967

Gemini results as related to the Apollo program

The Gemini Program was conceived to provide a space system that could furnish answers to many of the problems in operating manned vehicles in space. It was designed to build upon the experience gained from Project Mercury, and to extend and expand this fund of experience in support of the manned lunar landing program and other future manned space-flight programs. The purpose of this paper is to relate some of the results of the Gemini Program to the Apollo Program, and to discuss some of the contributions which have been made. The objectives of the Gemini Program applicable to Apollo are : (1) long-duration flight, (2) rendezvous and docking, (3) post-docking maneuver capability, (4) controlled reentry and landing, (5) flight- and groundcrew proficiency, and (6) extra vehicular capability. The achievement of these objectives has provided operational experience and confirmed much of the technology which will be utilized in future manned programs. These contributions will be discussed in three major areas : launch and flight operations, flight-crew operations and training, and technological development of subsystems and components. While there is obvious interrelation among the three elements, the grouping affords emphasis and order to the discussion.

structural integrity↗

NASA NTRS1971

A guide to onboard checkout. Volume 6: Structures/mechanics

The structures and mechanical subsystem of a space station are considered. The subsystem includes basic structure (pressurization, equipment support, meteoroid protection, radiators, insulation, and docking interfaces), the docking mechanisms, spacecraft access (hatches, airlocks, and view ports), and antenna deployment mechanisms. Checkout is discussed in terms of reliability, failure analysis, and maintenance.

Source record↗