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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
NASA NTRS2019

An Analytic Model for Estimating the First Contact Resistance Needed to Avoid Damaging ESD During Spacecraft Docking in GEO

NASA’s Gateway program will involve spacecraft (s/c) docking in the outer radiation belt in order to transfer Gateway elements between s/c for transport to lunar orbit. The charging of these s/c to different potentials prior to docking raises the possibility of a damaging electrostatic discharge (ESD) at the time of first contact between the s/c. A proposed mitigation strategy is for first contact to occur prior to docking through a resistor with resistance R that would lower the potential difference at an optimal rate to a sufficiently low value to prevent ESD damage. The coupling of s/c by a resistor can be modeled by SPIS, but for realistic two s/c models SPIS can take hours to simulate the evolution of the s/c surface charges and potentials to an equilibrium state. Our objective is to develop a simpler model of s/c resistive coupling that runs orders of magnitude faster while providing useful first design estimates of the time variation of the s/c potentials, current through the resistor, and how these vary with R and s/c configuration This configuration is defined by the relative separation and orientation of the s/c, and their solar illumination. The configuration and geometry of the s/c determine their capacitive coupling. The s/c capacitances are computed using Nascap-2K. This poster presents the first version of such a model, and initial tests.

Goodman, Michael L.↗
NASA NTRS1989

Cooperative control of two active spacecraft during proximity operations

A cooperative autopilot is developed for the control of the relative attitude, relative position and absolute attitude of two maneuvering spacecraft during on orbit proximity operations. The autopilot consists of an open-loop trajectory solver which computes a nine dimensional linearized nominal state trajectory at the beginning of each maneuver and a phase space regulator which maintains the two spacecraft on the nominal trajectory during coast phases of the maneuver. A linear programming algorithm is used to perform jet selection. Simulation tests using a system of two space shuttle vehicles are performed to verify the performance of the cooperative controller and comparisons are made to a traditional passive target/active pursuit vehicle approach to proximity operations. The cooperative autopilot is shown to be able to control the two vehicle system when both the would be pursuit vehicle and the target vehicle are not completely controllable in six degrees of freedom. The cooperative controller is also shown to use as much as 37 percent less fuel and 57 percent fewer jet firings than a single pursuit vehicle during a simple docking approach maneuver.

Polutchko, Robert J.↗
DOE OSTI2021

Structure and assembly of the diiron cofactor in the heme-oxygenase–like domain of the N-nitrosourea–producing enzyme SznF

In biosynthesis of the pancreatic cancer drug streptozotocin, the tridomain nonheme-iron oxygenase SznF hydroxylates N δ and N ω ' of N ω -methyl- L -arginine before oxidatively rearranging the triply modified guanidine to the N-methyl-N-nitrosourea pharmacophore. A previously published structure visualized the monoiron cofactor in the enzyme’s C-terminal cupin domain, which promotes the final rearrangement, but exhibited disorder and minimal metal occupancy in the site of the proposed diiron cofactor in the N-hydroxylating heme-oxygenase–like (HO-like) central domain. We leveraged our recent observation that the N-oxygenating µ-peroxodiiron(III/III) intermediate can form in the HO-like domain after the apo protein self-assembles its diiron(II/II) cofactor to solve structures of SznF with both of its iron cofactors bound. These structures of a biochemically validated member of the emerging heme-oxygenase–like diiron oxidase and oxygenase (HDO) superfamily with intact diiron cofactor reveal both the large-scale conformational change required to assemble the O 2 -reactive Fe 2 (II/II) complex and the structural basis for cofactor instability—a trait shared by the other validated HDOs. During cofactor (dis)assembly, a ligand-harboring core helix dynamically (un)folds. The diiron cofactor also coordinates an unanticipated Glu ligand contributed by an auxiliary helix implicated in substrate binding by docking and molecular dynamics simulations. The additional carboxylate ligand is conserved in another N-oxygenating HDO but not in two HDOs that cleave carbon–hydrogen and carbon–carbon bonds to install olefins. Among ~9,600 sequences identified bioinformatically as members of the emerging HDO superfamily, ~25% conserve this additional carboxylate residue and are thus tentatively assigned as N-oxygenases.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1996

Flight Test Results from Real-Time Relative Global Positioning System Flight Experiment on STS-69

A real-time global positioning system (GPS) Kalman filter has been developed to support automated rendezvous with the International Space Station (ISS). The filter is integrated with existing Shuttle rendezvous software running on a 486 laptop computer under Windows. In this work, we present real-time and postflight results achieved with the filter on STS-69. The experiment used GPS data from an Osborne/Jet propulsion Laboratory TurboRouge receiver carried on the Wake Shield Facility (WSF) free flyer and a Rockwell Collins 3M receiver carried on the Orbiter. Real time filter results, processed onboard the Shuttle and replayed in near-time on the ground, are based on single vehicle mode operation and on 5 to 20 minute snapshots of telemetry provided by WSF for dual-vehicle mode operation. The Orbiter and WSF state vectors calculated using our filter compare favorably with precise reference orbits determined by the University of Texas Center for Space Research. The lessons learned from this experiment will be used in conjunction with future experiments to mitigate the technology risk posed by automated rendezvous and docking to the ISS.

Park, Young W.↗
NASA NTRS2015

An Analytical Solution for Yaw Maneuver Optimization on the International Space Station and Other Orbiting Space Vehicles

This paper suggests a new method for optimizing yaw maneuvers on the International Space Station (ISS). Yaw rotations are the most common large maneuvers on the ISS often used for docking and undocking operations, as well as for other activities. When maneuver optimization is used, large maneuvers, which were performed on thrusters, could be performed either using control moment gyroscopes (CMG), or with significantly reduced thruster firings. Maneuver optimization helps to save expensive propellant and reduce structural loads ‐ an important factor for the ISS service life. In addition, optimized maneuvers reduce contamination of the critical elements of the vehicle structure, such as solar arrays. This paper presents an analytical solution for optimizing yaw attitude maneuvers. Equations describing pitch and roll motion needed to counteract the major torques during a yaw maneuver are obtained. A yaw rate profile is proposed. Also the paper describes the physical basis of the suggested optimization approach. In the obtained optimized case, the torques are significantly reduced. This torque reduction was compared to the existing optimization method which utilizes the computational solution. It was shown that the attitude profiles and the torque reduction have a good match for these two methods of optimization. The simulations using the ISS flight software showed similar propellant consumption for both methods. The analytical solution proposed in this paper has major benefits with respect to computational approach. In contrast to the current computational solution, which only can be calculated on the ground, the analytical solution does not require extensive computational resources, and can be implemented in the onboard software, thus, making the maneuver execution automatic. The automatic maneuver significantly simplifies the operations and, if necessary, allows to perform a maneuver without communication with the ground. It also reduces the probability of command errors. The suggested analytical solution provides a new method of maneuver optimization which is less complicated, automatic and more universal. A maneuver optimization approach, presented in this paper, can be used not only for the ISS, but for other orbiting space vehicles.

Dobrinskaya, Tatiana↗
NASA NTRS2019

An Analytic Model for Estimating the First Contact Resistance Needed to Avoid Damaging ESD During Spacecraft Docking in GEO

NASA’s Gateway program is to involve spacecraft (s/c) docking in the outer radiation belt in order to transfer Gateway elements between s/c for transport to lunar orbit. The charging of these s/c to different potentials prior to docking raises the possibility of a damaging electrostatic discharge (ESD) at the time of first contact between the s/c. A proposed mitigation strategy is for first contact to occur prior to docking through a resistor with resistance R that would lower the potential difference at an optimal rate to a sufficiently low value to prevent a damaging ESD. The coupling of s/c by a resistor can be modeled by SPIS (Spacecraft Plasma Interaction System), but for realistic two s/c models SPIS can take hours to simulate the evolution of the s/c surface charges and potentials to an equilibrium state. Our objective is to develop a simpler model of s/c resistive coupling that runs orders of magnitude faster while providing useful first design estimates of the time variation of the s/c potentials, current through the resistor, and how these vary with R and s/c configuration. This configuration is defined by the relative separation and orientation of the s/c, and their solar illumination. The configuration and geometry of the s/c determine their capacitive coupling. The s/c capacitances are computed using Nascap-2K. This abstract and the associated poster describe the first version of such a model, and initial tests.

Goodman, Michael L.↗
DOE OSTI2023

Targeting Aspergillus allergen oryzin with a chemical probe at atomic precision

We report the molecular basis of Aspergillus fumigatus oryzin, allergen Asp f 13, or alkaline proteinase ALP1, containing the sequence motif His–Asp–Ser of the subtilisin family, structure, and function at atomic detail. Given the resolution of the data (1.06 Å), we use fragment molecular replacement with ideal polyalanine α-helices to determine the first crystal structure of oryzin. We probe the catalytic serine through formation of an irreversible bond to a small molecule compound, specifically labeling it, describing the amino acid residues performing the catalytic function. Defined by a self-processed pro-peptide, the active site architecture shapes up pocket-like subsites that bind to and unveil the S1′–S4′ substrate binding preferences. We use molecular modeling to dock a model of the pro-peptide in the S1–S4 region and to dock collagen along the active site cleft. Opposite to the face harboring the catalytic serine, the enzyme binds to a calcium ion in a binding site created by backbone flipping. We use thermal unfolding to show that this metal ion provides structural stability. With no known host inhibitor identified thus far, this structure may hasten the progress of developing new therapeutic agents for diseases caused by pathogenic fungi.

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

High-throughput virtual laboratory for drug discovery using massive datasets

Time-to-solution for structure-based screening of massive chemical databases for COVID-19 drug discovery has been decreased by an order of magnitude, and a virtual laboratory has been deployed at scale on up to 27,612 GPUs on the Summit supercomputer, allowing an average molecular docking of 19,028 compounds per second. Over one billion compounds were docked to two SARS-CoV-2 protein structures with full optimization of ligand position and 20 poses per docking, each in under 24 hours. GPU acceleration and high-throughput optimizations of the docking program produced 350× mean speedup over the CPU version (50× speedup per node). GPU acceleration of both feature calculation for machine-learning based scoring and distributed database queries reduced processing of the 2.4 TB output by orders of magnitude. The resulting 50× speedup for the full pipeline reduces an initial 43 day runtime to 21 hours per protein for providing high-scoring compounds to experimental collaborators for validation assays.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2004

Battery Resistance Analysis of ISS Power System

The computer package, SPACE (Systems Power Analysis for Capability Evaluation) was created by the members of LT-9D to perform power analysis and modeling of the electrical power system on the International Space Station (ISS). Written in FORTRAN, SPACE comprises thousands of lines of code and has been used profficiently in analyzing missions to the ISS. LT-9D has also used its expertise recently to investigate the batteries onboard the Hubble telescope. During the summer of 2004, I worked with the members of LT-9D, under the care of Dave McKissock. Solar energy will power the ISS through eight solar arrays when the ISS is completed, although only two arrays are currently connected. During the majority of the periods of sunlight, the solar arrays provide enough energy for the ISS. However, rechargeable Nickel-Hydrogen batteries are used during eclipse periods or at other times when the solar arrays cannot be used (at docking for example, when the arrays are turned so that they will not be damaged by the Shuttle). Thirty-eight battery cells are connected in series, which make up an ORU (Orbital Replacement Unit). An ISS "battery" is composed of two ORUs. a great deal of time into finding the best way to represent them in SPACE. During my internship, I investigated the resistance of the ISS batteries. SPACE constructs plots of battery charge and discharge voltages vs. time using a constant current. To accommodate for a time-varying current, the voltages are adjusted using the formula, DeltaV = DeltaI * Cell Resistance. To enhance our model of the battery resistance, my research concentrated on several topics: investigating the resistance of a qualification unit battery (using data gathered by LORAL), comparing the resistance of the qualification unit to SPACE, looking at the internal resistance and wiring resistance, and examining the impact of possible recommended changes to SPACE. The ISS batteries have been found to be very difficult to model, and LT-9D has dedicated

Newstadt, Gregory E.↗
NASA NTRS1990

Space environment robot vision system

A prototype twin-camera stereo vision system for autonomous robots has been developed at Goddard Space Flight Center. Standard charge coupled device (CCD) imagers are interfaced with commercial frame buffers and direct memory access to a computer. The overlapping portions of the images are analyzed using photogrammetric techniques to obtain information about the position and orientation of objects in the scene. The camera head consists of two 510 x 492 x 8-bit CCD cameras mounted on individually adjustable mounts. The 16 mm efl lenses are designed for minimum geometric distortion. The cameras can be rotated in the pitch, roll, and yaw (pan angle) directions with respect to their optical axes. Calibration routines have been developed which automatically determine the lens focal lengths and pan angle between the two cameras. The calibration utilizes observations of a calibration structure with known geometry. Test results show the precision attainable is plus or minus 0.8 mm in range at 2 m distance using a camera separation of 171 mm. To demonstrate a task needed on Space Station Freedom, a target structure with a movable I beam was built. The camera head can autonomously direct actuators to dock the I-beam to another one so that they could be bolted together.

Wood, H. John↗
NASA NTRS2004

Video Guidance Sensors Using Remotely Activated Targets

Four updated video guidance sensor (VGS) systems have been proposed. As described in a previous NASA Tech Briefs article, a VGS system is an optoelectronic system that provides guidance for automated docking of two vehicles. The VGS provides relative position and attitude (6-DOF) information between the VGS and its target. In the original intended application, the two vehicles would be spacecraft, but the basic principles of design and operation of the system are applicable to aircraft, robots, objects maneuvered by cranes, or other objects that may be required to be aligned and brought together automatically or under remote control. In the first two of the four VGS systems as now proposed, the tracked vehicle would include active targets that would light up on command from the tracking vehicle, and a video camera on the tracking vehicle would be synchronized with, and would acquire images of, the active targets. The video camera would also acquire background images during the periods between target illuminations. The images would be digitized and the background images would be subtracted from the illuminated-target images. Then the position and orientation of the tracked vehicle relative to the tracking vehicle would be computed from the known geometric relationships among the positions of the targets in the image, the positions of the targets relative to each other and to the rest of the tracked vehicle, and the position and orientation of the video camera relative to the rest of the tracking vehicle. The major difference between the first two proposed systems and prior active-target VGS systems lies in the techniques for synchronizing the flashing of the active targets with the digitization and processing of image data. In the prior active-target VGS systems, synchronization was effected, variously, by use of either a wire connection or the Global Positioning System (GPS). In three of the proposed VGS systems, the synchronizing signal would be generated on, and transmitted from, the tracking vehicle. In the first proposed VGS system, the tracking vehicle would transmit a pulse of light. Upon reception of the pulse, circuitry on the tracked vehicle would activate the target lights. During the pulse, the target image acquired by the camera would be digitized. When the pulse was turned off, the target lights would be turned off and the background video image would be digitized. The second proposed system would function similarly to the first proposed system, except that the transmitted synchronizing signal would be a radio pulse instead of a light pulse. In this system, the signal receptor would be a rectifying antenna. If the signal contained sufficient power, the output of the rectifying antenna could be used to activate the target lights, making it unnecessary to include a battery or other power supply for the targets on the tracked vehicle.

Bryan, Thomas C.↗
NASA NTRSDate not supplied

Application of OpenFOAM to Plume Impingement in Space Environments

After 30 years of continuous human presence in low-earth orbit, NASA is returning to the moon and eventually will go to Mars. Travelling beyond low earth orbit requires NASA to learn how humans can live in Deep Space environments – beyond the protection of Earth’s magnetosphere and at distances from Earth that prevent a quick return in case of trouble. To this end, NASA is constructing the Lunar Gateway, an ISS-like space station to be put in orbit around the moon to act as a home base for Lunar exploration for NASA astronauts. The Gateway Lunar outpost will be built incrementally, via modules which will arrive at separate times and dock to the existing structure. The incremental addition of Gateway modules, and the docking of visiting vehicles, is achieved via a sequence of firings from the approaching body’s onboard reaction control system (RCS) thrusters to achieve the required approach trajectory. The typical hypergolic chemical RCS thrusters work by firing hot gases to produce adverse thrust and the needed change in velocity to safely finish the docking process. The exhaust gas from the RCS thrusters form plumes that expand into the vacuum of space and can impinge onto the outer surfaces of the Lunar Gateway, causing unwanted forces and moments, heat loads, sediment deposition, and in extreme cases, even surface erosion - all mechanisms that can damage the Lunar Gateway and must be minimized. Both permanent and visiting modules will have this RCS thruster exhaust impingement problem. This research aims to establish existing OpenFOAM solvers as a methodology for improving simulation techniques of rocket exhaust plume impingement in space environments. The flow structure of a plume in a space environment is complex; a plume that originates from a hypergolic chemical RCS thruster and expands into a vacuum will experience several regimes of rarefication. This range includes the continuum flow in the rocket nozzle through the fully rarefied free molecular flow further from the nozzle. The flow physics is different at these two extremes, and as such, the simulation approach for plumes is generally divided into a traditional computational fluid dynamics (CFD) simulation in and near the nozzle which is coupled to a subsequent direct simulation Monte Carlo (DSMC) simulation. At this time, the scope of this research is developing, verifying, and validating a method using existing solvers in the OpenFOAM framework for performing coupled CFD/DSMC calculations to determine the extent of plume impingement loading on generic space structures. This presentation will detail code-to-code comparisons between the hyStrath dsmcFoam+ solver, developed using OpenFOAM and available as open-source, and NASA’s in-house DSMC Analysis Code (DAC). Comparisons to several open-source publication findings using DAC [3,4] are presented, and advantages of using an OpenFOAM based solver are also discussed. The presentation concludes with a discussion of future work, and a plan for coupling the dsmcFoam+ solver with CFD simulations of chemical rocket engines for unified coupled plume simulation.

DSMC↗
NASA NTRS2008

Effect of Space Vehicle Structure Vibration on Control Moment Gyroscope Dynamics

Control Moment Gyroscopes (CMGs) are used for non-propulsive attitude control of satellites and space stations, including the International Space Station (ISS). CMGs could be essential for future long duration space missions due to the fact that they help to save propellant. CMGs were successfully tested on the ground for many years, and have been successfully used on satellites. However, operations have shown that the CMG service life on the ISS is significantly shorter than predicted. Since the dynamic environment of the ISS differs greatly from the nominal environment of satellites, it was important to analyze how operations specific to the station (dockings and undockings, huge solar array motion, crew exercising, robotic operations, etc) can affect the CMG performance. This task became even more important since the first CMG failure onboard the ISS. The CMG failure resulted in the limitation of the attitude control capabilities, more propellant consumption, and additional operational issues. Therefore, the goal of this work was to find out how the vibrations of a space vehicle structure, caused by a variety of onboard operations, can affect the CMG dynamics and performance. The equations of CMG motion were derived and analyzed for the case when the gyro foundation can vibrate in any direction. The analysis was performed for unbalanced CMG gimbals to match the CMG configuration on ISS. The analysis showed that vehicle structure vibrations can amplify and significantly change the CMG motion if the gyro gimbals are unbalanced in flight. The resonance frequencies were found. It was shown that the resonance effect depends on the magnitude of gimbal imbalance, on the direction of a structure vibration, and on gimbal bearing friction. Computer modeling results of CMG dynamics affected by the external vibration are presented. The results can explain some of the CMG vibration telemetry observed on ISS. This work shows that balancing the CMG gimbals decreases the effect of vehicle structure vibration on CMGs. Additionally, the effect of external vibrations may also be decreased by increasing the gimbal bearing friction. With the suggested modifications there may be no need to lower the gimbal rates below the nominal design requirements as it is currently done on ISS. The conclusions of this work

Dobrinskaya, Tatiana↗
DOE OSTI2023

Integrated data-driven and experimental approaches to accelerate lead optimization targeting SARS-CoV- 2 main protease

Identification of potential therapeutic candidates can be expedited by integrating computational modeling with domain aware machine learning (ML) approaches followed by experimental validation. Generative deep learning models have been recently developed that can generate thousands of new candidates, but their physiochemical properties are typically not optimized. Using our deep learning models and a scaffold as a starting point, we generated tens of thousands of compounds for SARS-CoV-2 M pro that preserve the core scaffold. Here we utilized and implemented several computational tools such as structural alert and toxicity analysis, high throughput virtual screening, ML-based 3D quantitative structure–activity relationships, multi-parameter optimization, and graph neural networks on libraries of generated candidates to predict biological activity and binding affinity a priori. From these collective computational results, eight promising candidates were identified and tested experimentally using Native Mass Spectrometry (MS) and FRET-based functional assays. Two compounds, with quinazoline-2-thiol and acetylpiperidine core moiety showed IC 50 values in the low micromolar range: 2.95±0.0017 µM and 3.41±0.0015 µM, respectively. The molecular dynamics simulations further highlight that binding of these compounds results in allosteric modulations in the chain B and the interface domains of the M pro . The key fragments from these top hits can be used as input for closed loop lead optimization in the integrated pipeline.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Full Scale 3D Computational Model of the Industrial -Scale Coal Fired Boiler Performance for Temperature Sensor Installation Guidance

Abstract Nearly 30% of the electricity is generated by using coal as the primary fuel in the US. One of the major concerns in coal-fired power plants is the failure of boiler tubes that leads to unscheduled maintenance and has a huge economical and societal impact. High temperature flue gas along with ash pass over the boiler tubes, which over time leads to tube failure. Therefore, developing temperature sensors for harsh environments and install them for temperature sensing and boiler tube lifetime prediction is an urgent need. On the side of sensor development, the location of the sensor installation is important for stable sensing performance and easy calibration. In this study, computational fluid dynamics and heat transfer modeling are adopted to establish a full-scale 3-dimensional model of a coal-fired boiler to investigate the flue gas temperature distribution within the boiler and identify the proper locations for sensor installation. We proposed three criteria to select the temperature sensor installation location: (1) select the boiler tube panel away from the sidewalls, (2) select the boiler tube section closer to the top wall of the boiler; and (3) select the boiler tube on the back of the boiler panel (not directly facing the flue gas flow). In these regions, the flue gas temperature is stable, providing an ideal environment for stable temperature sensing and calibration.

Gupta, Tanuj↗
NASA NTRS1999

Tracking the Relative Motion of Four Space Payloads Launched from a Sub-Orbital NASA Rocket

One problem, which is comparatively new in the field of GPS applications, is the determination of the relative trajectories of space vehicles. Applications include the docking of spacecraft, collision avoidance in the area of space stations, and trajectory reconstruction of multiple payloads. The required precision in any of these applications will vary, according to the requirements of the task and abilities of GPS to cope with the environment and the dynamics. This paper describes the post-mission reconstruction of the relative trajectories of four GPS receivers attached to four payloads jettisoned from a Black Brant XII rocket. This vehicle was launched by the National Aeronautics and Space Administration (NASA) in January 1999 from the Poker Flats Research Range near Fairbanks, Alaska. The Black Brant XII is a sub-orbital rocket designed to carry payloads of 100 to 500 kg into the upper atmosphere. Flight time is generally in the order of 10-20 minutes. In this experiment, a GPS receiver and antenna was attached to each of the four payloads. One of the GPS receivers was assigned as the "base station", while the other 3 receivers were designated as remotes. GPS time, code and phase measurements were telemetered to a ground station for real-time processing and storage. The object of the mission was to re-compute the position and velocity of the remote units with respect to the base station during the launch phase and after the payloads separated. During the launch segment the 3 baseling distances between the 4 antennas are known from plans and are constant values until each payload is released. On the fly ambiguity determination was used to establish local coordinates from the base antenna to each of the other 3 GPS units during flight. Distance computations were made from the GPS-derived coordinates and compared to plan distances. Using this methodology an error analysis of the relative GPS accuracies has been presented and in addition a description given of the respective payload behaviour following separation from the vehicle.

Martell, Hugh↗
DOE OSTI2020

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

In this work, we present a supercomputer-driven pipeline for in silico drug discovery using enhanced sampling molecular dynamics (MD) and ensemble docking. Ensemble docking makes use of MD results by docking compound databases into representative protein binding-site conformations, thus taking into account the dynamic properties of the binding sites. We also describe preliminary results obtained for 24 systems involving eight proteins of the proteome of SARS-CoV-2. The MD involves temperature replica exchange enhanced sampling, making use of massively parallel supercomputing to quickly sample the configurational space of protein drug targets. Using the Summit supercomputer at the Oak Ridge National Laboratory, more than 1 ms of enhanced sampling MD can be generated per day. We have ensemble docked repurposing databases to 10 configurations of each of the 24 SARS-CoV-2 systems using AutoDock Vina. Comparison to experiment demonstrates remarkably high hit rates for the top scoring tranches of compounds identified by our ensemble approach. We also demonstrate that, using Autodock-GPU on Summit, it is possible to perform exhaustive docking of one billion compounds in under 24 h. Finally, we discuss preliminary results and planned improvements to the pipeline, including the use of quantum mechanical (QM), machine learning, and artificial intelligence (AI) methods to cluster MD trajectories and rescore docking poses.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2007

SPARTAN: A High-Fidelity Simulation for Automated Rendezvous and Docking Applications

bd Systems (a subsidiary of SAIC) has developed the Simulation Package for Autonomous Rendezvous Test and ANalysis (SPARTAN), a high-fidelity on-orbit simulation featuring multiple six-degree-of-freedom (6DOF) vehicles. SPARTAN has been developed in a modular fashion in Matlab/Simulink to test next-generation automated rendezvous and docking guidance, navigation,and control algorithms for NASA's new Vision for Space Exploration. SPARTAN includes autonomous state-based mission manager algorithms responsible for sequencing the vehicle through various flight phases based on on-board sensor inputs and closed-loop guidance algorithms, including Lambert transfers, Clohessy-Wiltshire maneuvers, and glideslope approaches The guidance commands are implemented using an integrated translation and attitude control system to provide 6DOF control of each vehicle in the simulation. SPARTAN also includes high-fidelity representations of a variety of absolute and relative navigation sensors that maybe used for NASA missions, including radio frequency, lidar, and video-based rendezvous sensors. Proprietary navigation sensor fusion algorithms have been developed that allow the integration of these sensor measurements through an extended Kalman filter framework to create a single optimal estimate of the relative state of the vehicles. SPARTAN provides capability for Monte Carlo dispersion analysis, allowing for rigorous evaluation of the performance of the complete proposed AR&D system, including software, sensors, and mechanisms. SPARTAN also supports hardware-in-the-loop testing through conversion of the algorithms to C code using Real-Time Workshop in order to be hosted in a mission computer engineering development unit running an embedded real-time operating system. SPARTAN also contains both runtime TCP/IP socket interface and post-processing compatibility with bdStudio, a visualization tool developed by bd Systems, allowing for intuitive evaluation of simulation results. A description of the SPARTAN architecture and capabilities is provided, along with details on the models and algorithms utilized and results from representative missions.

Turbe, Michael A.↗