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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS1973

Space shuttle rendezous, radiation and reentry analysis code

A preliminary space shuttle mission design and analysis tool is reported emphasizing versatility, flexibility, and user interaction through the use of a relatively small computer (IBM-7044). The Space Shuttle Rendezvous, Radiation and Reentry Analysis Code is used to perform mission and space radiation environmental analyses for four typical space shuttle missions. Included also is a version of the proposed Apollo/Soyuz rendezvous and docking test mission. Tangential steering circle to circle low-thrust tug orbit raising and the effects of the trapped radiation environment on trajectory shaping due to solar electric power losses are also features of this mission analysis code. The computational results include a parametric study on single impulse versus double impulse deorbiting for relatively low space shuttle orbits as well as some definitive data on the magnetically trapped protons and electrons encountered on a particular mission.

Mcglathery, D. M.↗
DOE OSTI2026

Self-consistent mean-field quantum approximate optimization

We introduce a self-consistent mean-field quantum optimization algorithm that approximates the ground state of classical Ising Hamiltonians. The algorithm decomposes the problem into independent subproblems and treats the interactions between them in a mean-field manner. These interactions are captured by a common environment, constructed self-consistently through a variational quantum circuit, and which modifies the subproblems to account for mutual influence while maintaining computational independence. Consequently, subproblems can be solved individually, avoiding the computational cost of the full problem. We explore the properties of the generated environment and assess the algorithm's performance through extensive numerical simulations on Sherrington-Kirkpatrick spin glasses. Furthermore, we apply it experimentally to a weighted maximum clique problem applied to molecular docking. This framework enables the solution of problems that would otherwise exceed the qubit and gate counts of current quantum hardware.

Dupont, Maxime [Rigetti Computing] (ORCID:00000001↗
DOE OSTI2026

Self-consistent mean-field quantum approximate optimization

We introduce a self-consistent mean-field quantum optimization algorithm that approximates the ground state of classical Ising Hamiltonians. The algorithm decomposes the problem into independent subproblems and treats the interactions between them in a mean-field manner. These interactions are captured by a common environment, constructed self-consistently through a variational quantum circuit, and which modifies the subproblems to account for mutual influence while maintaining computational independence. Consequently, subproblems can be solved individually, avoiding the computational cost of the full problem. We explore the properties of the generated environment and assess the algorithm's performance through extensive numerical simulations on Sherrington-Kirkpatrick spin glasses. Furthermore, we apply it experimentally to a weighted maximum clique problem applied to molecular docking. This framework enables the solution of problems that would otherwise exceed the qubit and gate counts of current quantum hardware.

Dupont, Maxime [Rigetti Computing] (ORCID:00000001↗
DOE OSTI2026

Self-consistent mean-field quantum approximate optimization

We introduce a self-consistent mean-field quantum optimization algorithm that approximates the ground state of classical Ising Hamiltonians. The algorithm decomposes the problem into independent subproblems and treats the interactions between them in a mean-field manner. These interactions are captured by a common environment, constructed self-consistently through a variational quantum circuit, and which modifies the subproblems to account for mutual influence while maintaining computational independence. Consequently, subproblems can be solved individually, avoiding the computational cost of the full problem. We explore the properties of the generated environment and assess the algorithm's performance through extensive numerical simulations on Sherrington-Kirkpatrick spin glasses. Furthermore, we apply it experimentally to a weighted maximum clique problem applied to molecular docking. This framework enables the solution of problems that would otherwise exceed the qubit and gate counts of current quantum hardware.

Dupont, Maxime [Rigetti Computing] (ORCID:00000001↗
NASA NTRS1991

Collision avoidance sensor skin

The objective was to totally eliminate the possibility of a robot (or any mechanism for that matter) inducing a collision in space operations. We were particularly concerned that human beings were safe under all circumstances. This was apparently accomplished, and it is shown that GSFC has a system that is ready for space qualification and flight. However, it soon became apparent that much more could be accomplished with this technology. Payloads could be made invulnerable to collision avoidance and the blind spots behind them eliminated. This could be accomplished by a simple, non-imaging set of 'Capaciflector' sensors on each payload. It also is evident that this system could be used to align and dock the system with a wide margin of safety. Throughout, lighting problems could be ignored, and unexpected events and modeling errors taken in stride. At the same time, computational requirements would be reduced. This can be done in a simple, rugged, reliable manner that will not disturb the form factor of space systems. It will be practical for space applications. The lab experiments indicate we are well on the way to accomplishing this. Still, the research trail goes deeper. It now appears that the sensors can be extended to end effectors to provide precontact information and make robot docking (or any docking connection) very smooth, with minimal loads impacted back into the mating structures. This type of ability would be a major step forward in basic control techniques in space. There are, however, baseline and restructuring issues to be tackled. The payloads must get power and signals to them from the robot or from the astronaut servicing tool. This requires a standard electromechanical interface. Any of several could be used. The GSFC prototype shown in this presentation is a good one. Sensors with their attendant electronics must be added to the payloads, end effectors, and robot arms and integrated into the system.

Source record↗
NASA NTRS1991

Automated rendezvous and docking with video imagery

For rendezvous and docking, assessing and tracking relative orientation is necessary within a minimum approach distance. Special target light patterns have previously been considered for use with video sensors for ease of determining relative orientation. A generalization of those approaches is addressed. At certain ranges, the entire structure of the target vehicle constitutes an acceptable target; at closer ranges, substructures will suffice. Acting on the same principle as the human intelligence, these structures can be compared with a memory model to assess the relative orientation and range. Models for comparison are constructed from a CAD facet model and current imagery. This approach requires fast image handling, projection, and comparison techniques which rely on rapidly developing parallel processing technology. Relative orientation and range assessment consists of successful comparison of the perceived target aspect with a known aspect. Generating a known projection from a model within required times, say subsecond times, is only now approaching feasibility. With this capability, rates of comparison used by the human brain can be approached and arbitrary known structures can be compared in reasonable times. Future space programs will have access to powerful computation devices which far exceed even this capability. For example, the possibility will exist to assess unknown structures and then control rendezvous and docking, all at very fast rates. The first step which has the current utility, namely applying this to known structures, is taken.

Rodgers, Mike↗
NASA NTRS2004

Optoelectronic Sensor System for Guidance in Docking

The Video Guidance Sensor (VGS) system is an optoelectronic sensor that provides automated guidance between two vehicles. In the original intended application, the two vehicles would be spacecraft docking together, but the basic principles of design and operation of the sensor are applicable to aircraft, robots, vehicles, or other objects that may be required to be aligned for docking, assembly, resupply, or precise separation. The system includes a sensor head containing a monochrome charge-coupled- device video camera and pulsed laser diodes mounted on the tracking vehicle, and passive reflective targets on the tracked vehicle. The lasers illuminate the targets, and the resulting video images of the targets are digitized. Then, from the positions of the digitized target images and known geometric relationships among the targets, the relative position and orientation of the vehicles are computed. As described thus far, the VGS system is based on the same principles as those of the system described in "Improved Video Sensor System for Guidance in Docking" (MFS-31150), NASA Tech Briefs, Vol. 21, No. 4 (April 1997), page 9a. However, the two systems differ in the details of design and operation. The VGS system is designed to operate with the target completely visible within a relative-azimuth range of +/-10.5deg and a relative-elevation range of +/-8deg. The VGS acquires and tracks the target within that field of view at any distance from 1.0 to 110 m and at any relative roll, pitch, and/or yaw angle within +/-10deg. The VGS produces sets of distance and relative-orientation data at a repetition rate of 5 Hz. The software of this system also accommodates the simultaneous operation of two sensors for redundancy

Howard, Richard T.↗
DOE OSTI2024

Deciphering the Cofilin Oligomers via Intermolecular Disulfide Bond Formation: A Coarse-Grained Molecular Dynamics Approach to Understanding Cofilin’s Regulation on Actin Filaments

Cofilin, a key actin-binding protein, orchestrates the dynamics of the actomyosin network through its actin-severing activity and by promoting the recycling of actin monomers. Recent experimental work suggests that cofilin also forms functionally distinct oligomers through thiol post-translational modification (PTM) that encourages actin nucleation and assembly. Despite these advances, the structural conformations of cofilin oligomers that modulate actin activity remain elusive because there are combinatorial ways to oxidize thiols in cysteines to form disulfide bonds rapidly. This study employs molecular dynamics simulations to investigate human cofilin 1 as a case study for exploring cofilin dimers via disulfide bond formation. Using the free energy profiling, our simulations unveil a range of probable cofilin dimer structures not represented in current Protein Data Bank entries. These candidate dimers are characterized by their distinct population distributions and relative free energies. Of particular note is a dimer featuring an interface between cysteines 139 and 147 residues, which demonstrates stable free energy characteristics and intriguingly symmetrical geometry. In contrast, the experimentally proposed dimer structure exhibits a less stable free energy profile. Here, we also evaluate frustration quantification based on the energy landscape theory in the protein-protein interactions at the dimer interfaces. Notably, the 39-39 dimer configuration emerges as a promising candidate for forming cofilin tetramers, as substantiated by frustration analysis. Additionally, docking simulations with actin filaments further evaluate the stability of these cofilin dimer-actin complexes. Our findings thus offer a computational framework for understanding the role of thiol post-translational modification cofilin proteins in regulating oligomerization, and the subsequent cofilin-mediated actin dynamics in the actomyosin network.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1972

Control system optimization studies. Volume 1: Payload deployment study

An analysis of the critical parameters involved in designing systems for spacecraft maneuvers involved in stationkeeping, docking, orbital assembly, satellite inspection and retrieval, and payload deployment is presented. The fixed base simulation was performed on a hybrid computer and includes a cathode ray tube display so that the maneuvers can be visually monitored by a pilot located in the active vehicle. Both automatic and manual control modes are included and the pilot can switch between the two modes as desired. A complete description of the hybrid simulation is provided and simulation results are described. Major digital subroutines, flow charts, and analog wiring diagrams are provided.

Heeschen, G. M.↗
NASA NTRS1988

Space station full-scale docking/berthing mechanisms development

One of the most critical operational functions for the space station is the orbital docking between the station and the STS orbiter. The program to design, fabricate, and test docking/berthing mechanisms for the space station is described. The design reflects space station overall requirements and consists of two mating docking mechanism halves. One half is designed for use on the shuttle orbiter and incorporates capture and energy attenuation systems using computer controlled electromechanical actuators and/or attenuators. The mating half incorporates a flexible feature to allow two degrees of freedom at the module-to-module interface of the space station pressurized habitat volumes. The design concepts developed for the prototype units may be used for the first space station flight hardware.

Burns, Gene C.↗
NASA NTRS1990

Polyhedral Observation Cupola

Strong, lightweight structure includes facets with windows. Report describes concept for observation cupola for Space Station Freedom. Cupola used by crewmembers to observe docking of Space Shuttle, servicing of payloads, extravehicular activity, and other operations in which they could help by observing. Includes computer-generated pictures realistically depicting crewmembers' positions, workstation positions, and views through various windows.

Edelstein, Karen S.↗
NASA NTRS1974

Digital attitude control of the Skylab and Apollo/Soyuz orbital assemblies

The present work examines some extensions of the digital autopilot (DAP) capability as programmed in the Apollo Command and Service Module (CSM) onboard computer. Design activity undertaken for a thrust vector control DAP to control a proposed main engine deorbit burn of CSM while still docked to the Orbital Workshop is discussed. The design, implementation, and testing of a reaction control system DAP for the docked Skylab configuration are described along with its adaptation to control of the Apollo/Soyuz docked configuration.

Penchuk, A.↗
NASA NTRS1988

Machine vision for real time orbital operations

Machine vision for automation and robotic operation of Space Station era systems has the potential for increasing the efficiency of orbital servicing, repair, assembly and docking tasks. A machine vision research project is described in which a TV camera is used for inputing visual data to a computer so that image processing may be achieved for real time control of these orbital operations. A technique has resulted from this research which reduces computer memory requirements and greatly increases typical computational speed such that it has the potential for development into a real time orbital machine vision system. This technique is called AI BOSS (Analysis of Images by Box Scan and Syntax).

Vinz, Frank L.↗
NASA NTRS1988

Precise computer controlled positioning of robot end effectors using force sensors

A thorough study of combined position/force control using sensory feedback for a one-dimensional manipulator model, which may count for the spacecraft docking problem or be extended to the multi-joint robot manipulator problem, was performed. The additional degree of freedom introduced by the compliant force sensor is included in the system dynamics in the design of precise position control. State feedback based on the pole placement method and with integral control is used to design the position controller. A simple constant gain force controller is used as an example to illustrate the dependence of the stability and steady-state accuracy of the overall position/force control upon the design of the inner position controller. Supportive simulation results are also provided.

Shieh, L. S.↗
NASA NTRS1988

Precise computer controlled positioning of robot end effectors using sensory feedback

A preliminary study of the combined position/force control using sensory feedback for a one-dimensional manipulator model, which may count for the spacecraft docking problem or to be extended to the multijoint robot manipulator problem, has been performed. The additional degrees of freedom introduced by the compliant force sensor is included in the system dynamics in the design of precise position control. State feedback based on pole placement method and with integral control is used to design the position controller. A simple constant gain force controller is used as an example to illustrate the dependence of the stability and steady-state accuracy of the overall position/force control on the design of the inner position controller. Supportive simulation results are also provided.

Wang, J. C.↗
DOE OSTI2021

Models and Processes to Extract Drug-like Molecules From Natural Language Text

Researchers worldwide are seeking to repurpose existing drugs or discover new drugs to counter the disease caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). A promising source of candidates for such studies is molecules that have been reported in the scientific literature to be drug-like in the context of viral research. However, this literature is too large for human review and features unusual vocabularies for which existing named entity recognition (NER) models are ineffective. We report here on a project that leverages both human and artificial intelligence to detect references to such molecules in free text. We present 1) a iterative model-in-the-loop method that makes judicious use of scarce human expertise in generating training data for a NER model, and 2) the application and evaluation of this method to the problem of identifying drug-like molecules in the COVID-19 Open Research Dataset Challenge (CORD-19) corpus of 198,875 papers. We show that by repeatedly presenting human labelers only with samples for which an evolving NER model is uncertain, our human-machine hybrid pipeline requires only modest amounts of non-expert human labeling time (tens of hours to label 1778 samples) to generate an NER model with an F-1 score of 80.5%—on par with that of non-expert humans—and when applied to CORD’19, identifies 10,912 putative drug-like molecules. This enriched the computational screening team’s targets by 3,591 molecules, of which 18 ranked in the top 0.1% of all 6.6 million molecules screened for docking against the 3CLPro protein.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Drugsniffer: An Open Source Workflow for Virtually Screening Billions of Molecules for Binding Affinity to Protein Targets

The SARS-CoV2 pandemic has highlighted the importance of efficient and effective methods for identification of therapeutic drugs, and in particular has laid bare the need for methods that allow exploration of the full diversity of synthesizable small molecules. While classical high-throughput screening methods may consider up to millions of molecules, virtual screening methods hold the promise of enabling appraisal of billions of candidate molecules, thus expanding the search space while concurrently reducing costs and speeding discovery. Here, we describe a new screening pipeline, called drugsniffer, that is capable of rapidly exploring drug candidates from a library of billions of molecules, and is designed to support distributed computation on cluster and cloud resources. As an example of performance, our pipeline required ~40,000 total compute hours to screen for potential drugs targeting three SARS-CoV2 proteins among a library of ~3.7 billion candidate molecules.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Speed vs Accuracy: Effect on Ligand Pose Accuracy of Varying Box Size and Exhaustiveness in AutoDock Vina

Abstract Structure‐based virtual high‐throughput screening involves docking chemical libraries to targets of interest. A parameter pertinent to the accuracy of the resulting pose is the root mean square deviation (RMSD) from a known crystallographic structure, i. e., the ‘docking power’. Here, using a popular algorithm, Autodock Vina, as a model program, we evaluate the effects of varying two common docking parameters: the box size (the size of docking search space) and the exhaustiveness of the global search (the number of independent runs starting from random ligand conformations) on the RMSD from the PDBbind v2017 refined dataset of experimental protein‐ligand complexes. Although it is clear that exhaustiveness is an important parameter, there is wide variation in the values used, with variation between 1 and >100. We, therefore, evaluated a combination of cubic boxes of different sizes and five exhaustiveness values (1, 8, 25, 50, 75, 100) within the range of those commonly adopted. The results show that the default exhaustiveness value of 8 performs well overall for most box sizes. In contrast, for all box sizes, but particularly for large boxes, an exhaustiveness value of 1 led to significantly higher median RMSD (mRMSD) values. The docking power was slightly improved with an exhaustiveness of 25, but the mRMSD changes little with values higher than 25. Therefore, although low exhaustiveness is computationally faster, the results are more likely to be far from reality, and, conversely, values >25 led to little improvement at the expense of computational resources. Overall, we recommend users to use at least the default exhaustiveness value of 8 for virtual screening calculations.

Agarwal, Rupesh↗