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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors

KRAS has long been referred to as an ‘undruggable’ target due to its high affinity for its cognate ligands (GDP and GTP) and its lack of readily exploited allosteric binding pockets. Recent progress in the development of covalent inhibitors of KRAS G12C has revealed that occupancy of an allosteric binding site located between the α3-helix and switch-II loop of KRAS G12C —sometimes referred to as the ‘switch-II pocket’—holds great potential in the design of direct inhibitors of KRAS G12C . In studying diverse switch-II pocket binders during the development of sotorasib (AMG 510), the first FDA-approved inhibitor of KRAS G12C , we found the dramatic conformational flexibility of the switch-II pocket posing significant challenges toward the structure-based design of inhibitors. Here, we present our computational approaches for dealing with receptor flexibility in the prediction of ligand binding pose and binding affinity. For binding pose prediction, we modified the covalent docking program CovDock to allow for protein conformational mobility. This new docking approach, termed as FlexCovDock, improves success rates from 55 to 89% for binding pose prediction on a dataset of 10 cross-docking cases and has been prospectively validated across diverse ligand chemotypes. For binding affinity prediction, we found standard free energy perturbation (FEP) methods could not adequately handle the significant conformational change of the switch-II loop. We developed a new computational strategy to accelerate conformational transitions through the use of targeted protein mutations. Using this methodology, the mean unsigned error (MUE) of binding affinity prediction were reduced from 1.44 to 0.89 kcal/mol on a set of 14 compounds. These approaches were of significant use in facilitating the structure-based design of KRAS G12C inhibitors and are anticipated to be of further use in the design of covalent (and noncovalent) inhibitors of other conformationally labile protein targets.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2016

Imaging Flash Lidar for Autonomous Safe Landing and Spacecraft Proximity Operation

3-D Imaging flash lidar is recognized as a primary candidate sensor for safe precision landing on solar system bodies (Moon, Mars, Jupiter and Saturn moons, etc.), and autonomous rendezvous proximity operations and docking/capture necessary for asteroid sample return and redirect missions, spacecraft docking, satellite servicing, and space debris removal. During the final stages of landing, from about 1 km to 500 m above the ground, the flash lidar can generate 3-Dimensional images of the terrain to identify hazardous features such as craters, rocks, and steep slopes. The onboard fli1ght computer can then use the 3-D map of terrain to guide the vehicle to a safe location. As an automated rendezvous and docking sensor, the flash lidar can provide relative range, velocity, and bearing from an approaching spacecraft to another spacecraft or a space station from several kilometers distance. NASA Langley Research Center has developed and demonstrated a flash lidar sensor system capable of generating 16k pixels range images with 7 cm precision, at a 20 Hz frame rate, from a maximum slant range of 1800 m from the target area. This paper describes the lidar instrument design and capabilities as demonstrated by the closed-loop flight tests onboard a rocket-propelled free-flyer vehicle (Morpheus). Then a plan for continued advancement of the flash lidar technology will be explained. This proposed plan is aimed at the development of a common sensor that with a modest design adjustment can meet the needs of both landing and proximity operation and docking applications.

Amzajerdian, Farzin↗
DOE OSTI2022

De novo design and Rosetta-based assessment of high-affinity antibody variable regions (Fv) against the SARS-CoV -2 spike receptor binding domain ( RBD )

The continued emergence of new SARS-CoV-2 variants has accentuated the growing need for fast and reliable methods for the design of potentially neutralizing antibodies (Abs) to counter immune evasion by the virus. Here, we report on the de novo computational design of high-affinity Ab variable regions (Fv) through the recombination of VDJ genes targeting the most solvent-exposed hACE2-binding residues of the SARS-CoV-2 spike receptor binding domain (RBD) protein using the software tool OptMAVEn-2.0. Subsequently, we carried out computational affinity maturation of the designed variable regions through amino acid substitutions for improved binding with the target epitope. Immunogenicity of designs was restricted by preferring designs that match sequences from a 9-mer library of “human Abs” based on a human string content score. We generated 106 different antibody designs and reported in detail on the top five that trade-off the greatest computational binding affinity for the RBD with human string content scores. We further describe computational evaluation of the top five designs produced by OptMAVEn-2.0 using a Rosetta-based approach. We used Rosetta SnugDock for local docking of the designs to evaluate their potential to bind the spike RBD and performed “forward folding” with DeepAb to assess their potential to fold into the designed structures. Ultimately, our results identified one designed Ab variable region, P1.D1, as a particularly promising candidate for experimental testing. This effort puts forth a computational workflow for the de novo design and evaluation of Abs that can quickly be adapted to target spike epitopes of emerging SARS-CoV-2 variants or other antigenic targets.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1990

Manual Control Aspects of Orbital Flight

A brief description of several laboratories' current research in the general area of manual control of orbital flight is presented. With an operational-space-station era (and its increased traffic levels) approaching, now is an opportune time to investigate issues such as docking and rendezvous profiles and course-planning aids. The tremendous increase in the capabilities of computers and computer graphics has made extensive study possible and economical. It is time to study these areas, from a human factors and manual control perspective in order to preclude the occurrence of problems analogous to those that occurred in the airline and other related industries.

Brody, Adam R.↗
NASA NTRS1991

Mechanism test bed. Flexible body model report

The Space Station Mechanism Test Bed is a six degree-of-freedom motion simulation facility used to evaluate docking and berthing hardware mechanisms. A generalized rigid body math model was developed which allowed the computation of vehicle relative motion in six DOF due to forces and moments from mechanism contact, attitude control systems, and gravity. No vehicle size limitations were imposed in the model. The equations of motion were based on Hill's equations for translational motion with respect to a nominal circular earth orbit and Newton-Euler equations for rotational motion. This rigid body model and supporting software were being refined.

Compton, Jimmy↗
NASA NTRS1990

Six Degree of Freedom System

This animated clip shows operations of the Six Degree of Freedom (DOF) computer during a simulated mission. The clip is intercut with live video of a shuttle crew 'docking' with Space Station Freedom.

Source record↗
DOE OSTI2024

Foldy: An open-source web application for interactive protein structure analysis

Foldy is a cloud-based application that allows non-computational biologists to easily utilize advanced AI-based structural biology tools, including AlphaFold and DiffDock. With many deployment options, it can be employed by individuals, labs, universities, and companies in the cloud without requiring hardware resources, but it can also be configured to utilize locally available computers. Foldy enables scientists to predict the structure of proteins and complexes up to 6000 amino acids with AlphaFold, visualize Pfam annotations, and dock ligands with AutoDock Vina and DiffDock. In our manuscript, we detail Foldy’s interface design, deployment strategies, and optimization for various user scenarios. We demonstrate its application through case studies including rational enzyme design and analyzing proteins with domains of unknown function. Furthermore, we compare Foldy’s interface and management capabilities with other open and closed source tools in the field, illustrating its practicality in managing complex data and computation tasks. Our manuscript underlines the benefits of Foldy as a day-to-day tool for life science researchers, and shows how Foldy can make modern tools more accessible and efficient.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2007

Methodology for Prototyping Increased Levels of Automation for Spacecraft Rendezvous Functions

The Crew Exploration Vehicle necessitates higher levels of automation than previous NASA vehicles, due to program requirements for automation, including Automated Rendezvous and Docking. Studies of spacecraft development often point to the locus of decision-making authority between humans and computers (i.e. automation) as a prime driver for cost, safety, and mission success. Therefore, a critical component in the Crew Exploration Vehicle development is the determination of the correct level of automation. To identify the appropriate levels of automation and autonomy to design into a human space flight vehicle, NASA has created the Function-specific Level of Autonomy and Automation Tool. This paper develops a methodology for prototyping increased levels of automation for spacecraft rendezvous functions. This methodology is used to evaluate the accuracy of the Function-specific Level of Autonomy and Automation Tool specified levels of automation, via prototyping. Spacecraft rendezvous planning tasks are selected and then prototyped in Matlab using Fuzzy Logic techniques and existing Space Shuttle rendezvous trajectory algorithms.

Hart, Jeremy J.↗
NASA NTRS2012

Pose Measurement Performance of the Argon Relative Navigation Sensor Suite in Simulated Flight Conditions

Argon is a flight-ready sensor suite with two visual cameras, a flash LIDAR, an on- board flight computer, and associated electronics. Argon was designed to provide sensing capabilities for relative navigation during proximity, rendezvous, and docking operations between spacecraft. A rigorous ground test campaign assessed the performance capability of the Argon navigation suite to measure the relative pose of high-fidelity satellite mock-ups during a variety of simulated rendezvous and proximity maneuvers facilitated by robot manipulators in a variety of lighting conditions representative of the orbital environment. A brief description of the Argon suite and test setup are given as well as an analysis of the performance of the system in simulated proximity and rendezvous operations.

Galante, Joseph M.↗
DOE OSTI2024

Likelihood-based interactive local docking into cryo-EM maps in ChimeraX

The interpretation of cryo-EM maps often includes the docking of known or predicted structures of the components, which is particularly useful when the map resolution is worse than 4 Å. Although it can be effective to search the entire map to find the best placement of a component, the process can be slow when the maps are large. However, frequently there is a well-founded hypothesis about where particular components are located. In such cases, a local search using a map subvolume will be much faster because the search volume is smaller, and more sensitive because optimizing the search volume for the rotation-search step enhances the signal to noise. A Fourier-space likelihood-based local search approach, based on the previously published em_placement software, has been implemented in the new emplace_local program. Tests confirm that the local search approach enhances the speed and sensitivity of the computations. An interactive graphical interface in the ChimeraX molecular-graphics program provides a convenient way to set up and evaluate docking calculations, particularly in defining the part of the map into which the components should be placed.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2011

Docking Offset Between the Space Shuttle and the International Space Station and Resulting Impacts to the Transfer of Attitude Reference and Control

The Space Shuttle does not dock at an exact 90 degrees to the International Space Station (ISS) x-body axis. This offset from 90 degrees, along with error sources within their respective attitude knowledge, causes the two vehicles to never completely agree on their attitude, even though they operate as a single, mated stack while docked. The docking offset can be measured in flight when both vehicles have good attitude reference and is a critical component in calculations to transfer attitude reference from one vehicle to another. This paper will describe how the docking offset and attitude reference errors between both vehicles are measured and how this information would be used to recover Shuttle attitude reference from ISS in the event of multiple failures. During STS-117, ISS on-board Guidance, Navigation and Control (GNC) computers began having problems and after several continuous restarts, the systems failed. The failure took the ability for ISS to maintain attitude knowledge. This paper will also demonstrate how with knowledge of the docking offset, the contingency procedure to recover Shuttle attitude reference from ISS was reversed in order to provide ISS an attitude reference from Shuttle. Finally, this paper will show how knowledge of the docking offset can be used to speed up attitude control handovers from Shuttle to ISS momentum management. By taking into account the docking offset, Shuttle can be commanded to hold a more precise attitude which better agrees with the ISS commanded attitude such that start up transients with the ISS momentum management controllers are reduced. By reducing start-up transients, attitude control can be transferred from Shuttle to ISS without the use of ISS thrusters saving precious on-board propellant, crew time and minimizing loads placed upon the mated stack.

Helms, W. Jason↗
DOE OSTI2023

Four-Stage Multi-Physics Simulations to Assist Temperature Sensor Design for Industrial-Scale Coal-Fired Boiler

The growth of renewable energy sources presents a pressing challenge to the operation and maintenance of existing fossil fuel power plants, given that fossil fuel remains the predominant fuel source, responsible for over 60% of electricity generation in the United States. One of the main concerns within these fossil fuel power plants is the unpredictable failure of boiler tubes, resulting in emergency maintenance with significant economic and societal consequences. A reliable high-temperature sensor is necessary for in situ monitoring of boiler tubes and the safety of fossil fuel power plants. In this study, a comprehensive four-stage multi-physics computational framework is developed to assist the design, optimization installation, and operation of the high-temperature stainless-steel and quartz coaxial cable sensor (SSQ-CCS) for coal-fired boiler applications. With the consideration of various operation conditions, we predict the distributions of flue gas temperatures within coal-fired boilers, the temperature correlation between the boiler tube and SSQ-CCS, and the safety of SSQ-CCS. With the simulation-guided sensor installation plan, the newly designed SSQ-CCSs have been employed for field testing for more than 430 days. The computational framework developed in this work can guide the future operation of coal-fired plants and other power plants for the safety prediction of boiler operations.

42 ENGINEERING↗
NASA NTRS1980

Computer control of a robotic satellite servicer

The advantages that will accrue from the in-orbit servicing of satellites are listed. It is noted that in a concept in satellite servicing which holds promise as a compromise between the high flexibility and adaptability of manned vehicles and the lower cost of an unmanned vehicle involves an unmanned servicer carrying a remotely supervised robotic manipulator arm. Because of deficiencies in sensor technology, robot servicing would require that satellites be designed according to a modular concept. A description is given of the servicer simulation hardware, the computer and interface hardware, and the software. It is noted that several areas require further development; these include automated docking, modularization of satellite design, reliable connector and latching mechanisms, development of manipulators for space environments, and development of automated diagnostic techniques.

Fernandez, K. R.↗
NASA NTRS1986

The other side of the safety coin

The development, inspection and testing requirements for successful production and launch and safe operation of spaceflight hardware are discussed. Emphasis is placed on paying acute attention to malfunctions, which could be caused by contaminants (particles in docking rings), insufficiently durable materials (Orbiter brakes), etc. Generic and specific problems which occur in propulsion, avionics, mechanical and computer systems and in configuration management, manufacturing and process control efforts are explored. Case histories of deficiencies found in LOX fuel lines, contaminated hydraulic control systems, the Solar Maximum Mission thermal insulation grommets, are summarized. Thorough inspection and testing procedures and design change recording during manufacture of spacecraft components are identified as requisites for successful space missions.

Roth, Gilbert L.↗
NASA NTRS1984

Computer vision for real-time orbital operations. Center directors discretionary fund

Machine vision research is examined as it relates to the NASA Space Station program and its associated Orbital Maneuvering Vehicle (OMV). Initial operation of OMV for orbital assembly, docking, and servicing are manually controlled from the ground by means of an on board TV camera. These orbital operations may be accomplished autonomously by machine vision techniques which use the TV camera as a sensing device. Classical machine vision techniques are described. An alternate method is developed and described which employs a syntactic pattern recognition scheme. It has the potential for substantial reduction of computing and data storage requirements in comparison to the Two-Dimensional Fast Fourier Transform (2D FFT) image analysis. The method embodies powerful heuristic pattern recognition capability by identifying image shapes such as elongation, symmetry, number of appendages, and the relative length of appendages.

Vinz, F. L.↗
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↗
NASA NTRS1991

AR/D image processing system

General Dynamics has developed advanced hardware, software, and algorithms for use with the Tomahawk cruise missile and other unmanned vehicles. We have applied this technology to the problem of locating and determining the orientation of the docking port of a target vehicle with respect to an approaching spacecraft. The system described in this presentation utilizes a multi-processor based computer to digitize and process television imagery and extract parameters such as range to the target vehicle, approach, velocity, and pitch and yaw angles. The processor is based on the Inmos T-800 Transputer and is configured as a loosely coupled array. Each processor operates asynchronously and has its own local memory. This allows additional processors to be easily added if additional processing power is required for more complex tasks. Total system throughput is approximately 100 MIPS (scalar) and 60 MFLOPS and can be expanded as desired. The algorithm implemented on the system uses a unique adaptive thresholding technique to locate the target vehicle and determine the approximate position of the docking port. A target pattern surrounding the port is than analyzed in the imagery to determine the range and orientation of the target. This information is passed to an autopilot which uses it to perform course and speed corrections. Future upgrades to the processor are described which will enhance its capabilities for a variety of missions.

Wookey, Cathy↗