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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
NASA NTRS2014

Rendezvous and Docking Strategy for Crewed Segment of the Asteroid Redirect Mission

This paper will describe the overall rendezvous, proximity operations and docking (RPOD) strategy in support of the Asteroid Redirect Crewed Mission (ARCM), as part of the Asteroid Redirect Mission (ARM). The focus of the paper is on the crewed mission phase of ARM, starting with the establishment of Orion in the Distant Retrograde Orbit (DRO) and ending with docking to the Asteroid Redirect Vechicle (ARV). The paper will detail the sequence of maneuvers required to execute the rendezvous and proximity operations mission phases along with the on-board navigation strategies, including the final approach phase. The trajectories to be considered will include target vehicles in a DRO. The paper will also discuss the sensor requirements for rendezvous and docking and the various trade studies associated with the final sensor selection. Building on the sensor requirements and trade studies, the paper will include a candidate sensor concept of operations, which will drive the selection of the sensor suite; concurrently, it will be driven by higher level requirements on the system, such as crew timeline constraints and vehicle consummables. This paper will address how many of the seemingly competing requirements will have to be addressed to create a complete system and system design. The objective is to determine a sensor suite and trajectories that enable Orion to successfully rendezvous and dock with a target vehicle in trans lunar space. Finally, the paper will report on the status of a NASA action to look for synergy within RPOD, across the crewed and robotic asteroid missions.

Hinkel, Heather D.↗
NASA NTRS1966

Gemini/Agena docking mechanism

The Gemini/Agena docking mechanisms utilize simple mechanical elements to provide a capability for initial engagement between two orbiting vehicles. The docking mechanisms then rigidize the attachment in a manner suitable for subsequent maneuver with the Agena propulsion system. Finally, the mechanisms provide a capability for disengaging and repeating the entire docking cycle. The mechanical elements used are found in daily terrestrial applications.

Agena docking↗
DOE OSTI2022

Co-Design of Marine Energy Converters for Autonomous Underwater Vehicle Docking and Recharging - Software and Data

Software and testing data from the OH Hinsdale Wave lab for DOE-funded project on Co-Design of Marine Energy Converters for Autonomous Underwater Vehicle Docking and Recharging. This project will perform foundational research and testing to accelerate the sector-wide development and deployment of marine energy converters to provide Power-At-Sea. Specifically, we seek to overcome known challenges and knowledge gaps for the successful co-design of coupled Wave Energy Converter (WEC)-Autonomous Underwater Vehicles (AUV) systems; systems designed and tested for WEC array system health and environmental monitoring applications. This project brings together an experienced, multi-institution, and multi-disciplinary team to focus on the co-design of marine energy (ME) technologies and AUV docking systems, including multi-body hydrodynamic modeling, active control, autonomy, and hardware interfaces necessary to enable new WEC-focused understanding, and allow for robust and ubiquitous AUV docking and recharging in real-world conditions.

16 TIDAL AND WAVE POWER↗
DOE OSTI2023

Integration of Computational Docking into Anti-Cancer Drug Response Prediction Models

Cancer is a heterogeneous disease in that tumors of the same histology type can respond differently to a treatment. Anti-cancer drug response prediction is of paramount importance for both drug development and patient treatment design. Although various computational methods and data have been used to develop drug response prediction models, it remains a challenging problem due to the complexities of cancer mechanisms and cancer-drug interactions. To better characterize the interaction between cancer and drugs, we investigate the feasibility of integrating computationally derived features of molecular mechanisms of action into prediction models. Specifically, we add docking scores of drug molecules and target proteins in combination with cancer gene expressions and molecular drug descriptors for building response models. The results demonstrate a marginal improvement in drug response prediction performance when adding docking scores as additional features, through tests on large drug screening data. We discuss the limitations of the current approach and provide the research community with a baseline dataset of the large-scale computational docking for anti-cancer drugs.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Elucidation of Agonist and Antagonist Dynamic Binding Patterns in ER-α by Integration of Molecular Docking, Molecular Dynamics Simulations and Quantum Mechanical Calculations

Estrogen receptor alpha (ERα) is a ligand-dependent transcriptional factor in the nuclear receptor superfamily. Many structures of ERα bound with agonists and antagonists have been determined. However, the dynamic binding patterns of agonists and antagonists in the binding site of ERα remains unclear. Therefore, we performed molecular docking, molecular dynamics (MD) simulations, and quantum mechanical calculations to elucidate agonist and antagonist dynamic binding patterns in ERα. 17β-estradiol (E2) and 4-hydroxytamoxifen (OHT) were docked in the ligand binding pockets of the agonist and antagonist bound ERα. The best complex conformations from molecular docking were subjected to 100 nanosecond MD simulations. Hierarchical clustering was conducted to group the structures in the trajectory from MD simulations. The representative structure from each cluster was selected to calculate the binding interaction energy value for elucidation of the dynamic binding patterns of agonists and antagonists in the binding site of ERα. The binding interaction energy analysis revealed that OHT binds ERα more tightly in the antagonist conformer, while E2 prefers the agonist conformer. The results may help identify ERα antagonists as drug candidates and facilitate risk assessment of chemicals through ER-mediated responses.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2022

The Standardization of In-space and Surface Docking Systems

The International Docking System Standard (IDSS) was developed and establish to aid on-orbit crew rescue and joint operations between different spacecraft. For the International Space Station (ISS), the IDSS has successfully enabled Global interoperability for Commercial Crew and it is now being extended to the Artemis campaign. Similarly, as more companies, agencies, and nations announce their intentions to explore and occupy Low Earth Orbit (LEO) and Cis-Lunar space, including the Lunar surface, it is a natural supposition that new, vehicle interface standards will be required to support the build-up of infrastructure for campaign-based exploration or permanent occupation by national and multi-national Agencies, Industries, and Companies. A surface version of the IDSS, a.k.a. IDSS-Surface (IDSS-S), is under consideration at the NASA Johnson Space Center (JSC) by the docking discipline leads responsible for the leadership of technical development and negotiation of the original IDSS over a decade ago. The IDSS-S, like its predecessor, will ultimately detail the physical geometric mating interface and design load requirements to ensure physical interoperability and to support a broad set of design reference missions which, if accommodated, increases the probability of successful Lunar surface docking between different modules enabling the accessibility and inclusivity required for multi-national, sustainable Lunar exploration.

Docking↗
DOE OSTI2022

Identification of Small-Molecule Inhibitors of Fibroblast Growth Factor 23 Signaling via In Silico Hot Spot Prediction and Molecular Docking to α-Klotho

Fibroblast growth factor 23 (FGF23) is a therapeutic target for treating hereditary and acquired hypophosphatemic disorders, such as X-linked hypophosphatemic (XLH) rickets and tumor-induced osteomalacia (TIO), respectively. FGF23-induced hypophosphatemia is mediated by signaling through a ternary complex formed by FGF23, the FGF receptor (FGFR), and α-Klotho. Currently, disorders of excess FGF23 are treated with an FGF23-blocking antibody, burosumab. Small-molecule drugs that disrupt protein/protein interactions necessary for the ternary complex formation offer an alternative to disrupting FGF23 signaling. In this study, the FGF23:α-Klotho interface was targeted to identify small-molecule protein/protein interaction inhibitors since it was computationally predicted to have a large fraction of hot spots and two druggable residues on α-Klotho. We further identified Tyr433 on the KL1 domain of α-Klotho as a promising hot spot and α-Klotho as an appropriate drug-binding target at this interface. Subsequently, we performed in silico docking of ~5.5 million compounds from the ZINC database to the interface region of α-Klotho from the ternary crystal structure. Following docking, 24 and 20 compounds were in the final list based on the lowest binding free energies to α-Klotho and the largest number of contacts with Tyr433, respectively. Herein, five compounds were assessed experimentally by their FGF23-mediated extracellular signal-regulated kinase (ERK) activities in vitro, and two of these reduced activities significantly. Both these compounds were predicted to have favorable binding affinities to α-Klotho but not have a large number of contacts with the hot spot Tyr433. ZINC12409120 was found experimentally to disrupt FGF23:α-Klotho interaction to reduce FGF23-mediated ERK activities by 70% and have a half maximal inhibitory concentration (IC50) of 5.0 ± 0.23 μM. Molecular dynamics (MD) simulations of the ZINC12409120:α-Klotho complex starting from in silico docking poses reveal that the ligand exhibits contacts with residues on the KL1 domain, the KL1–KL2 linker, and the KL2 domain of α-Klotho simultaneously, thereby possibly disrupting the regular function of α-Klotho and impeding FGF23:α-Klotho interaction. ZINC12409120 is a candidate for lead optimization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Portability for GPU-accelerated molecular docking applications for cloud and HPC: can portable compiler directives provide performance across all platforms?

High-throughput structure-based screening of drug-like molecules has become a common tool in biomedical research. Recently, acceleration with graphics processing units (GPUs) has provided a large performance boost for molecular docking programs. Both cloud and high-performance computing (HPC) resources have been used for large screens with molecular docking programs; while NVIDIA GPUs have dominated cloud and HPC resources, new vendors such as AMD and Intel are now entering the field, creating the problem of software portability across different GPUs. Ideally, software productivity could be maximized with portable programming models that are able to maintain high performance across architectures. While in many cases compiler directives have been used as an easy way to offload parallel regions of a CPU-based program to a GPU accelerator, they may also be an attractive programming model for providing portability across different GPU vendors, in which case the porting process may proceed in the reverse direction: from low-level, architecture-specific code to higher-level directive-based abstractions. MiniMDock is a new mini-application (miniapp) designed to capture the essential computational kernels found in molecular docking calculations, such as are used in phar-maceutical drug discovery efforts, in order to test different solutions for porting across GPU architectures. Here we extend MiniMDock to GPU offloading with OpenMP directives, and compare to performance of kernels using CUDA and HIP on NVIDIA and AMD GPUs, respectively, as well as across different compilers, exploring performance bottlenecks. We document this reverse-porting process, from highly optimized device code to a higher-level version using directives, compare code structure, and describe barriers that were overcome in this effort.

Thavappiragasam, Mathialakan↗
DOE OSTI2020

GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research

Protein-ligand docking is an in silico tool used to screen potential drug compounds for their ability to bind to a given protein receptor within a drug-discovery campaign. Experimental drug screening is expensive and time consuming, and it is desirable to carry out large scale docking calculations in a high-throughput manner to narrow the experimental search space. Few of the existing computational docking tools were designed with high performance computing in mind. Therefore, optimizations to maximize use of high-performance computational resources available at leadership-class computing facilities enables these facilities to be leveraged for drug discovery. Here we present the porting, optimization, and validation of the AutoDock-GPU program for the Summit supercomputer, and its application to initial compound screening efforts to target proteins of the SARS-CoV-2 virus responsible for the current COVID-19 pandemic.

LeGrand, Scott↗
NASA NTRS1971

Apollo 14 mission: Failure to achieve docking probe capture latch engagement

Six docking attempts were required in order to successfully achieve capture latch engagement during the transposition and docking phase following translunar injection. After docking, the probe and drogue were examined by the crew. Probe operation appeared normal and radial marks were noted on the drogue. During all subsequent operations, the probe operated properly.

Source record↗
NASA NTRS1973

Joint US/Soviet docking mission.

The purpose and objectives of the joint Apollo/Soyuz experimental test flight, the technical requirements and anticipated solutions necessary to meet the objectives, the mission plan, the flight vehicles, the schedule, and the expected results of successfully completing such a project are discussed. The androgynous feature of the docking system is provided by a symmetrical distribution of all elements which are directly connected during docking, relative to the axis of reverse symmetry. Both the American and Russian systems are designed to serve as either the active or passive system for docking and undocking.

Scott, D. R.↗
NASA NTRS1973

Description of the docking module ECS for the Apollo-Soyuz Test Project.

The role of the Docking Module ECS (Environmental Control System) to be used on the Apollo-Soyuz Test mission is to provide a means for crewmen to transfer safely between the Apollo and Soyuz vehicles in a shirtsleeve environment. This paper describes the Docking Module ECS and includes the philosophy and rationale used in evaluating and selecting the capabilities that are required to satisfy the Docking Module's airlock function: (1) adjusting the pressure and composition of the atmosphere to effect crew transfer and (2) providing a shirtsleeve environment during transfer operations. An analytical evaluation is given of the environmental parameters (including CO2 level, humidity, and temperature) during a normal transfer timeline.

Guy, W. W.↗
NASA NTRS1975

Engineering principles to assure compatible docking between future spacecraft of USA and USSR

Working jointly the USA and the USSR have selected an androgynous, peripheral type docking mechanism concept. The mechanical principles inherent to the concept, the rationale supporting its selection, and the probable nature of future designs stemming from the concept, are described. Operational situations just prior to docking, impact conditions, energy absorption, and the structural joining of the spacecraft, are specified. Docking procedures for the Apollo-Soyuz missions are discussed.

Johnson, C. C.↗
NASA NTRS1975

Facility and test support equipment for the manned thermal vacuum tests of the Apollo Soyuz docking module

In order to accommodate manned thermal-vacuum testing of the Apollo-Soyuz docking module (ASDM), modifications to the facility, cleanliness and access control, and special test equipment were required. Facility modifications discussed briefly include: the addition of an oxygen supply system; the modification of manlock (ML) piping for cleaning and access controls; the addition of a nitrogen diluent system; the removal of manlock internal lights and the addition of external lights as well as fusing all power circuits over 10 watts; the removal/containment of flammable materials; the upgrading of a ML fire suppression system; and the addition of a garment donning station for cleanliness control. Special test equipment discussed include: an access tunnel for crew ingress/egress; a support device for the docking module (DM) and simulators; a command module thermal simulator; a DM infrared (IR) simulator; a docking system IR simulator; a metabolic heat load simulator; and a television camera simulator.

Pearson, O. L.↗
NASA NTRS1977

Combined docking and grasping device

A combined docking and grasping device for use with a manipulator arm on a docking vehicle and the like for mechanically connecting a docking vehicle with an orbital payload having a receptacle for receiving the device is described. The device includes a pair of opposing jaw members having opposing serrated surfaces for grasping an object and a triangular cam portion on an outer surface for insertion and interlocking with an orbital payload.

Burch, J. L.↗
NASA NTRS1982

A study of autonomous rendezvous and docking systems

An overview of activities in the automatic rendezvous and docking area is presented. A representative mission scenario is covered. A statement of the problem is made and the requirements for the extraction of relative attitude and position data are delineated. A systems block diagram is included and the integral functions which go to make up an autonomous docking system is described. A system was simulated, and the digital simulation is described along with some representative results of a system based a laser ranging device as the sensor. A television camera as the ranging sensor was also considered, one video based automatic docking scheme is discussed along with some representative results.

Michael, J. D.↗
NASA NTRS1982

Docking of a spacecraft with an unrestrained orbiting structure

A methodology is presented for simulating a docking process involving a rigid body and an unrestrained nonuniform beam in orbit, and the issues that must be faced in the course of producing any such simulation are discussed. An algorithm is produced for the simulation of motions of the unrestrained structure, which necessitates the use of a structural analysis program for the purpose of constructing modal functions. An impulse problem then is solved in order to discover the changes that take place in certain variables in the course of the docking. This information is utilized to determine the initial values of variables used to characterize postdocking motions of the system under consideration, and an algorithm for simulating these motions is created, in which a structural analysis program is again used to produce modal functions. Finally, an extension of the methodology to the simulation of the docking of a rigid body with more complex orbiting structures is discussed.

Levinson, D. A.↗
NASA NTRS1983

Docking of a rigid spacecraft with unrestrained orbiting flexible structure

A methodology for producing simulations of the docking of a rigid spacecraft with any unrestrained flexible structure was studied. A detailed algorithm for the simulation of the docking of a rigid body with a nonuniform unrestrained beam was sought. The values acquired during docking by the variables characterizing the motions of the rigid body and the unrestrained beam were sought.

Kane, T. R.↗