Search NASA⌕ Search

SEARCH · Search NASA

Results for “docking simulations”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

Automated Rendezvous and Capture System Development and Simulation for NASA

The United States does not have an Automated Rendezvous and Capture Docking (AR&C) capability and is reliant on manned control for rendezvous and docking of orbiting spacecraft. T h i s reliance on the labor intensive manned interface for control of rendezvous and docking vehicles has a significant impact on the cost of the operation of the International Space Station (ISS) and precludes the use of any U.S. expendable launch capabilities for Space Station resupply. The Marshall Space Flight Center (MSFC) has conducted pioneering research in the development of an automated rendezvous and capture (or docking) (AR&C) system for U.S. space vehicles. This A M C system was tested extensively using hardware-in-the-loop simulations in the Flight Robotics Laboratory, and a rendezvous sensor, the Video Guidance Sensor was developed and successfully flown on the Space Shuttle on flights STS-87 and STS-95, proving the concept of a video- based sensor. Further developments in sensor technology and vehicle and target configuration have lead to continued improvements and changes in AR&C system development and simulation. A new Advanced Video Guidance Sensor (AVGS) with target will be utilized as the primary navigation sensor on the Demonstration of Autonomous Rendezvous Technologies (DART) flight experiment in 2004. Realtime closed-loop simulations will be performed to validate the improved AR&C systems prior to flight.

Roe, Fred D.↗
DOE OSTI2023

PTM‐Psi : A python package to facilitate the computational investigation of p ost‐ t ranslational m odification on p rotein s tructures and their i mpacts on dynamics and functions

Abstract Post‐translational modification (PTM) of a protein occurs after it has been synthesized from its genetic template, and involves chemical modifications of the protein's specific amino acid residues. Despite of the central role played by PTM in regulating molecular interactions, particularly those driven by reversible redox reactions, it remains challenging to interpret PTMs in terms of protein dynamics and function because there are numerous combinatorially enormous means for modifying amino acids in response to changes in the protein environment. In this study, we provide a workflow that allows users to interpret how perturbations caused by PTMs affect a protein's properties, dynamics, and interactions with its binding partners based on inferred or experimentally determined protein structure. This Python‐based workflow, called PTM‐Psi , integrates several established open‐source software packages, thereby enabling the user to infer protein structure from sequence, develop force fields for non‐standard amino acids using quantum mechanics, calculate free energy perturbations through molecular dynamics simulations, and score the bound complexes via docking algorithms. Using the S ‐nitrosylation of several cysteines on the GAP2 protein as an example, we demonstrated the utility of PTM‐Psi for interpreting sequence–structure–function relationships derived from thiol redox proteomics data. We demonstrate that the S ‐nitrosylated cysteine that is exposed to the solvent indirectly affects the catalytic reaction of another buried cysteine over a distance in GAP2 protein through the movement of the two ligands. Our workflow tracks the PTMs on residues that are responsive to changes in the redox environment and lays the foundation for the automation of molecular and systems biology modeling.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Identification of inhibitors against SARS-CoV-2 variants of concern using virtual screening and metadynamics-based enhanced sampling

Among the variants of SARS-CoV-2, some are more infectious than the Wild-type. Interestingly, these mutations enable the virus to evade the therapeutic efforts. Hence, there is a need for candidate drug molecules that can potently bind with all the variants. Here we have adopted a strategy combining virtual screening, molecular docking followed by rigorous sampling by metadynamics simulations to find candidate molecules. From our results we found four highly potent drug candidates that can bind to the Spike-RBD of all the variants of the virus. Additionally, we also found that certain signature residues on the RBM region commonly bind to each of these inhibitors. Thus, our study not only gives information on the chemical compounds, but also residues on the proteins which could be targeted for future drug and vaccine development studies.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Computational studies reveal Fluorine based quinolines to be potent inhibitors for proteins involved in SARS-CoV-2 assembly

World is witnessing one of the worst pandemics of this century caused by SARS-CoV-2 virus which has affected millions of individuals. Despite rapid efforts to develop vaccines and drugs for COVID-19, the disease is still not under control. Chloroquine (CQ) and Hydroxychloroquine (HCQ) are two very promising inhibitors which have shown positive effect in combating the disease in preliminary experimental studies, but their use was reduced due to severe side-effects. Here, we performed a theoretical investigation of the same by studying the binding of the molecules with SARS-COV-2 Spike protein, the complex formed by Spike and ACE2 human receptor and a human serine protease TMPRSS2 which aids in cleavage of the Spike protein to initiate the viral activation in the body. Both the molecules had shown very good docking energies in the range of -6kcal/mol. Subsequently, we did a high throughput screening for other potential quinoline candidates which could be used as inhibitors. From the large pool of ligand candidates, we shortlisted the top three ligands (binding energy -8kcal/mol). We tested the stability of the docked complexes by running Molecular Dynamics (MD) simulations where we observed the stability of the quinoline analogues with the Spike-ACE2 and TMPRSS2 nevertheless the quinolines were not stable with the Spike protein alone. Thus, although the inhibitors bond very well with the protein molecules their intrinsic binding affinity depends on the protein dynamics. Moreover, the quinolines were stable when bound to electronegative pockets of Spike-ACE2 or TMPRSS2 but not with Viral Spike protein. We also observed that a Fluoride based compound: 3-[3-(Trifluoromethyl)phenyl]quinoline helps the inhibitor to bind with both Spike-ACE2 and TMPRSS2 with equal probability. The molecular details presented in this study would be very useful for developing quinoline based drugs for COVID-19 treatment.

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

Functional Characterization and Structural Insights Into Stereoselectivity of Pulegone Reductase in Menthol Biosynthesis

Monoterpenoids are the main components of plant essential oils and the active components of some traditional Chinese medicinal herbs like Mentha haplocalyx Briq ., Nepeta tenuifolia Briq ., Perilla frutescens (L.) Britt and Pogostemin cablin (Blanco) Benth. Pulegone reductase is the key enzyme in the biosynthesis of menthol and is required for the stereoselective reduction of the Δ 2,8 double bond of pulegone to produce the major intermediate menthone, thus determining the stereochemistry of menthol. However, the structural basis and mechanism underlying the stereoselectivity of pulegone reductase remain poorly understood. In this study, we characterized a novel (-)-pulegone reductase from Nepeta tenuifolia ( Nt PR), which can catalyze (-)-pulegone to (+)-menthone and (-)-isomenthone through our RNA-seq, bioinformatic analysis in combination with in vitro enzyme activity assay, and determined the structure of (+)-pulegone reductase from ( Mp PR) by using X-ray crystallography, molecular modeling and docking, site-directed mutagenesis, molecular dynamics simulations, and biochemical analysis. We identified and validated the critical residues in the crystal structure of Mp PR involved in the binding of the substrate pulegone. We also further identified that residues Leu56, Val282, and Val284 determine the stereoselectivity of the substrate pulegone, and mainly contributes to the product stereoselectivity. This work not only provides a starting point for the understanding of stereoselectivity of pulegone reductases, but also offers a basis for the engineering of menthone/menthol biosynthetic enzymes to achieve high-titer, industrial-scale production of enantiomerically pure products.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRSDate not supplied

Astrobee: Completed, Current, and Future Research using Free Flying Robots on the International Space Station

After four years on the International Space Station (ISS), the Astrobee Research Facility, has completed over 130 Test Sessions logging over 1000 hours of operations. Managed by the NASA ISS Program OZ office and supported by NASA Ames Research Center (ARC) in California, the Astrobee Team maintains three identical free-flying Astrobee robots for research on the ISS. As a technology demonstration platform, the Astrobee Robots are available for Guest Scientists to use for a spectrum of research capabilities. Astrobee, propelled by battery-operated fans, is designed to autonomously operate throughout most of the USOS (US Orbital Segment), with the objective of minimizing astronaut support. Astrobee carries a suite of six cameras, a two degree-of-freedom (DOF) arm with a gripper that can grasp ISS handrails and other objects, and three payload bays that provide power and data for guest science hardware. Astrobee can autonomously execute hours-long flight plans or be teleoperated from the ground or by astronauts. While the Astrobee Team continues to improve mapping and autonomous flight capabilities, one of the main goals of Astrobee Robots is to provide research opportunities for Guest Scientists. The Astrobee Robot Software (ARS) makes extensive use of the open-source Robot Operating System (ROS). The ARS can be used interchangeably with an Astrobee Simulator or as Astrobee’s onboard software. ARS features include autonomous docking and perching, real-time teleoperations from the ground, plan based autonomous tasks, multi Astrobee communication, among other capabilities. Through simulation software and ground testing laboratories, the Astrobee Team is available to support Guest Scientists during development and testing and lead real-time ISS operations. Guest Scientists can participate in this research opportunity following the Guest Science Lifecycle (GSL) shown in Figure 1: Guest Science Lifecycle below. The Astrobee Team and Guest Scientists have complete research including Gecko materials studies, RFID and sound sensing capabilities, student Robotics Programming Challenges, and Free Flyer formation flight investigations. Current science with the Astrobee Robots includes Free Flyer self-toss studies, new docking capabilities, advanced mapping resolution capabilities, and high resolution panoramic imagery. Future Guest scientists and Astrobee Team research will focus on robotics applications for future NASA missions such as Gateway and Artemis and potential experiments involving human-robot interactions. This presentation will focus on four main subjects, 1) completed, current, and future planned research using the Astrobee robots, 2) how Guest Scientist get from conception to the ISS, 3) Astrobee Facility resources available for Guest Science ground testing and real-time ISS operations support, and 4) lessons learned from four years of ISS operations.

Astrobee↗
NASA NTRS1988

Modifications to the NASA Ames Space Station Proximity Operations (PROX OPS) Simulator

As the United States is approaching an operational space station era, flight simulators are required to investigate human design and performance aspects associated with orbital operations. Among these are proximity operations (PROX OPS), those activities occurring within a 1-km sphere of Space Station including rendezvous, docking, rescue, and repair. The Space Station Proximity Operations Simulator at NASA Ames Research Center was modified to provide the capability for investigations into human performance aspects of proximity operations. Accurate flight equations of motion were installed to provide the appropriate visual scene to test subjects performing simulated missions. Also, the flight control system was enhanced by enabling pilot control over thruster acceleration values. Currently, research is under way to examine human performance in a variety of mission scenarios.

Brody, Adam↗
NASA NTRSDate not supplied

Modeling of a Stewart Platform for Analyzing One Directional Dynamics for Spacecraft Docking Operations

A one-directional dynamic model of a Stewart Platform was developed to assist NASA in analyzing the dynamic response in spacecraft docking operations. A simplified mechanical drawing was created, capturing the physical structure's main features. A simplified schematic diagram was developed in a lumped mass model from the mechanical drawing. Three differential equations were derived according to the schematic diagram. A Simulink diagram was created using MATLAB to represent the three equations. System parameters, including spring constants and masses, are derived in detail from the physical system. The model can be used for further analysis via computer simulation in predicting dynamic response in its main docking direction, i.e., up-and-down motion.

Stewart Platform↗
NASA NTRS1983

Development of an autonomous video rendezvous and docking system, phase 2

The critical elements of an autonomous video rendezvous and docking system were built and used successfully in a physical laboratory simulation. The laboratory system demonstrated that a small, inexpensive electronic package and a flight computer of modest size can analyze television images to derive guidance information for spacecraft. In the ultimate application, the system would use a docking aid consisting of three flashing lights mounted on a passive target spacecraft. Television imagery of the docking aid would be processed aboard an active chase vehicle to derive relative positions and attitudes of the two spacecraft. The demonstration system used scale models of the target spacecraft with working docking aids. A television camera mounted on a 6 degree of freedom (DOF) simulator provided imagery of the target to simulate observations from the chase vehicle. A hardware video processor extracted statistics from the imagery, from which a computer quickly computed position and attitude. Computer software known as a Kalman filter derived velocity information from position measurements.

Tietz, J. C.↗
NASA NTRS1972

Study on propellant dynamics during docking

The marker-and-cell numerical technique was applied to the study of axisymmetric and two-dimensional flow of liquid in containers under low gravity conditions. The purpose of the study was to provide the capability for numerically simulating liquid propellant motion in partially filled containers during a docking maneuver in orbit. A computer program to provide this capability for axisymmetric and two-dimensional flow was completed and computations were made for a number of hypothetical flow conditions.

Feng, G. C.↗
NASA NTRS1984

The role of the Shuttle Engineering Simulator in the Solar Max rescue mission

Background information concerning the makeup of the SES, the role it traditionally plays in support of the Shuttle Program, its capabilities and the specific work performed on the simulator during the sixteen months proceedings the Solar Max repair mission is presented. The SES plays a significant role in the preparations for the STS 41-C Solar Max repair mission and during the mission in the development of the plan and procedures to retrieve the satellite after the MMU docking attempts failed. The development of the on orbit simulation capabilities required to support this mission is to a very large extent simply an expansion of the capabilities designed into the SES to support previous engineering simulation requirements for the Space Shuttle program.

St.john, R. H.↗
DOE OSTI2021

Molecular Dynamics Simulations of a Catalytic Multivalent Peptide–Nanoparticle Complex

Molecular modeling of a supramolecular catalytic system is conducted resulting from the assembling between a small peptide and the surface of cationic self-assembled monolayers on gold nanoparticles, through a multiscale iterative approach including atomistic force field development, flexible docking with Brownian Dynamics and µs-long Molecular Dynamics simulations. Self-assembly is a prerequisite for the catalysis, since the catalytic peptides do not display any activity in the absence of the gold nanocluster. Atomistic simulations reveal details of the association dynamics as regulated by defined conformational changes of the peptide due to peptide length and sequence. Our results show the importance of a rational design of the peptide to enhance the catalytic activity of peptide–nanoparticle conjugates and present a viable computational approach toward the design of enzyme mimics having a complex structure–function relationship, for technological and nanomedical applications.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1984

Automated rendezvous and docking: A parametric study

A technique for achieving autonomous rendezvous and docking of two orbiting space vehicles is described. Results of a digital computer simulation of the technique are presented and used to evaluate its performance under a wide variety of conditions, including docking with tumbling spacecraft. The interrelationships between initial range, tumbling rates, fuel consumption, and time requirements are explored. Factors which limit performance are identified and beneficial modifications proposed.

Dabney, R.↗
NASA NTRS1991

Demonstration of automated proximity and docking technologies

An autodock was demonstrated using straightforward techniques and real sensor hardware. A simulation testbed was established and validated. The sensor design was refined with improved optical performance and image processing noise mitigation techniques, and the sensor is ready for production from off-the-shelf components. The autonomous spacecraft architecture is defined. The areas of sensors, docking hardware, propulsion, and avionics are included in the design. The Guidance Navigation and Control architecture and requirements are developed. Modular structures suitable for automated control are used. The spacecraft system manager functions including configuration, resource, and redundancy management are defined. The requirements for autonomous spacecraft executive are defined. High level decisionmaking, mission planning, and mission contingency recovery are a part of this. The next step is to do flight demonstrations. After the presentation the following question was asked. How do you define validation? There are two components to validation definition: software simulation with formal and vigorous validation, and hardware and facility performance validated with respect to software already validated against analytical profile.

Anderson, Robert L.↗
DOE OSTI2022

On the Rapid Calculation of Binding Affinities for Antigen and Antibody Design and Affinity Maturation Simulations

The accurate and efficient calculation of protein-protein binding affinities is an essential component in antibody and antigen design and optimization, and in computer modeling of antibody affinity maturation. Such calculations remain challenging despite advances in computer hardware and algorithms, primarily because proteins are flexible molecules, and thus, require explicit or implicit incorporation of multiple conformational states into the computational procedure. The astronomical size of the amino acid sequence space further compounds the challenge by requiring predictions to be computed within a short time so that many sequence variants can be tested. In this study, we compare three classes of methods for antibody/antigen (Ab/Ag) binding affinity calculations: (i) a method that relies on the physical separation of the Ab/Ag complex in equilibrium molecular dynamics (MD) simulations, (ii) a collection of 18 scoring functions that act on an ensemble of structures created using homology modeling software, and (iii) methods based on the molecular mechanics-generalized Born surface area (MM-GBSA) energy decomposition, in which the individual contributions of the energy terms are scaled to optimize agreement with the experiment. When applied to a set of 49 antibody mutations in two Ab/HIV gp120 complexes, all of the methods are found to have modest accuracy, with the highest Pearson correlations reaching about 0.6. In particular, the most computationally intensive method, i.e., MD simulation, did not outperform several scoring functions. The optimized energy decomposition methods provided marginally higher accuracy, but at the expense of requiring experimental data for parametrization. Within each method class, we examined the effect of the number of independent computational replicates, i.e., modeled structures or reinitialized MD simulations, on the prediction accuracy. We suggest using about ten modeled structures for scoring methods, and about five simulation replicates for MD simulations as a rule of thumb for obtaining reasonable convergence. We anticipate that our study will be a useful resource for practitioners working to incorporate binding affinity calculations within their protein design and optimization process.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1980

Analysis and improvement of contact dynamics simulation using the six degree of freedom motion system

The 6 DOF motion system was employed for closed loop simulation of the contact dynamics involved in the docking of two satellites. Under most initial conditions the system gives inaccurate results. It is well known that the presence of a time lag can generate instability in closed loop systems. In order to see if the time lag (about 200 ms.) in the 6 DOF system can can satisfactorily account for its errors, a simple computer model of the system incorporating this lag and other revelant parameters was implemented. The model in fact does predict all the observed rebound errors with reasonable precision. Also, since it is probable that the time delay can only be reduced but not eliminated, various compensation schemes were devised. Two give adequate correction for delays under 100 ms for a non preloaded probe. More powerful schemes may be adequate for the present 200 ms. environment and the presence of a preload.

Brown, R. C.↗
NASA NTRS1994

Refining fuzzy logic controllers with machine learning

In this paper, we describe the GARIC (Generalized Approximate Reasoning-Based Intelligent Control) architecture, which learns from its past performance and modifies the labels in the fuzzy rules to improve performance. It uses fuzzy reinforcement learning which is a hybrid method of fuzzy logic and reinforcement learning. This technology can simplify and automate the application of fuzzy logic control to a variety of systems. GARIC has been applied in simulation studies of the Space Shuttle rendezvous and docking experiments. It has the potential of being applied in other aerospace systems as well as in consumer products such as appliances, cameras, and cars.

Berenji, Hamid R.↗
NASA NTRS2015

3-D Printed Ultem 9085 Testing and Analysis

The purpose of this document is to analyze the mechanical properties of 3-D printed Ultem 9085. This document will focus on the capabilities, limitations, and complexities of 3D printing in general, and explain the methods by which this material is tested. Because 3-D printing is a relatively new process that offers an innovative means to produce hardware, it is important that the aerospace community understands its current advantages and limitations, so that future endeavors involving 3-D printing may be completely safe. This document encompasses three main sections: a Slosh damage assessment, a destructive test of 3-D printed Ultem 9085 samples, and a test to verify simulation for the 3-D printed SDP (SPHERES Docking Port). Described below, 'Slosh' and 'SDP' refer to two experiments that are built using Ultem 9085 for use with the SPHERES (Synchronized Position Hold, Engage, Reorient, Experimental Satellites) program onboard the International Space Station (ISS) [16]. The SPHERES Facility is managed out of the National Aeronautics and Space Administration (NASA) Ames Research Center in California.

Aguilar, Daniel↗