Airplane model structure determination from flight data
Previously cited in issue 21, p. 3626, Accession no. A81-44562
Klein, V.↗
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Results for “structure determination”
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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Tropopause fold structure determined from airborne lidar and in situ measurements
Airborne differential absorption lidar and in situ data obtained during the April 20, 1984 flight experiment conducted over Nevada and California are analyzed. The O3 and aerosols profiles and in situ measurements reveal a 2.0-km-deep layer (with high O3 concentrations and enhanced aerosol backscattering) and a correlation of 0.8 between O3 and aerosol backscatter (with both values decreasing about 25 percent along the central axis of the fold). It is observed that the cold boundary of the fold has weaker gradients, larger-scale undulations, and more irregularity than the warm boundary. The potential vorticity distribution along the flight path was derived from radiosonde data. A positive correlation between the O3 mixing ratio and the potential vorticity values in the fold is detected; the average ratio between O3 and potential vorticity is 50.2 ppbv/10 to the -5th sq cm deg per g s.
Browell, E. V.↗
Determining structural performance
An overview is given of the methods and concepts developed to enhance and predict structural dynamic characteristics of advanced aeropropulsion systems. Aeroelasticity, Vibration Control, Dynamic Systems, and Computational Structural Methods are four disciplines that make up the research program at NASA/Lewis Research Center. The Aeroelasticity program develops analytical and experimental methods to minimize flutter and forced vibration of aerospace propulsion systems. Both frequency domain and time domain methods have been developed for applications on the turbofan, turbopump, and advanced turboprop. To improve life and performance, the Vibration Control program conceives, analyzes, develops, and demonstrates new methods to control vibrations in aerospace systems. Active and passive vibration control is accomplished with electromagnetic dampers, magnetic bearings, and piezoelectric crystals to control rotor vibrations. The Dynamic Systems program analyzes and verifies the dynamics of interacting systems, as well as develops concepts and methods for high-temperature dynamic seals. The Computational Structural Methods program uses computer science to improve solutions of structural problems.
Ernst, Michael A.↗
Determining structural performance
An overview of the methods and concepts developed to enhance and predict structural dynamic characteristics of advanced aeropropulsion systems is presented. Aeroelasticity, vibration control, dynamic systems, and computational structural methods are four disciplines that make up the structural dynamic effort at LeRC. The aeroelasticity program develops analytical and experimental methods for minimizing flutter and forced vibration of aerospace propulsion systems. Both frequency domain and time domain methods were developed for applications on the turbofan, turbopump, and advanced turboprop. In order to improve life and performance, the vibration control program conceives, analyzes, develops, and demonstrates new methods for controlling vibrations in aerospace systems. Active and passive vibration control is accomplished with electromagnetic dampers, magnetic bearings, and piezoelectric crystals to control rotor vibrations. The dynamic systems program analyzes and verifies the dynamics of interacting systems, as well as develops concepts and methods for high-temperature dynamic seals. Work in this field involves the analysis and parametric identification of large, nonlinear, damped, stochastic systems. The computational structural methods program exploits modern computer science as an aid to the solutions of structural problems.
Ernst, Michael A.↗
Vascular structure determines pulmonary blood flow distribution
Scientific knowledge develops through the evolution of new concepts. This process is usually driven by new methodologies that provide observations not previously available. Understanding of pulmonary blood flow determinants advanced significantly in the 1960s and is now changing rapidly again, because of increased spatial resolution of regional pulmonary blood flow measurements.
Review↗
Thermal Structure Determines Kinematics: Vertical Shear Instability in Stellar Irradiated Protoplanetary Disks
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Shangjia 尚嘉 Zhang 张↗
Source Relationships and Model Structures Determine Information Flow Paths in Ecohydrologic Models
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Allison E. Goodwell↗
On the performance of composite schemes in determining equilibrium molecular structures
Determination of equilibrium molecular structures is an essential ingredient in predicting spectroscopic parameters that help in identifying molecular carriers of microwave transitions. Here, in this study, the performance of two different ab initio composite approaches for obtaining equilibrium structures, “energy scheme” and “geometry scheme,” is explored and compared to semi-experimental equilibrium structures. This study is performed for a set of 11 molecules which includes diatomics, linear triatomics, and a few non-linear molecules. The ab initio calculations were performed using three tiers of composite chemical recipes. The current results show that as the overall rigor of calculation is increased, the semi-experimental and the ab initio numbers agree to within 0.0003 Å for all molecules in the test set. The composite approach based on correcting the potential energy surface (energy scheme) and the one based on correcting the geometry directly (geometry scheme) show excellent agreement with each other. This work represents a step toward development of efficient and highly accurate procedures for computing ab initio equilibrium structures.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Putting AlphaFold models to work with phenix.process_predicted_model and ISOLDE
AlphaFold has recently become an important tool in providing models for experimental structure determination by X-ray crystallography and cryo-EM. Large parts of the predicted models typically approach the accuracy of experimentally determined structures, although there are frequently local errors and errors in the relative orientations of domains. Importantly, residues in the model of a protein predicted by AlphaFold are tagged with a predicted local distance difference test score, informing users about which regions of the structure are predicted with less confidence. AlphaFold also produces a predicted aligned error matrix indicating its confidence in the relative positions of each pair of residues in the predicted model. The phenix.process_predicted_model tool downweights or removes low-confidence residues and can break a model into confidently predicted domains in preparation for molecular replacement or cryo-EM docking. These confidence metrics are further used in ISOLDE to weight torsion and atom–atom distance restraints, allowing the complete AlphaFold model to be interactively rearranged to match the docked fragments and reducing the need for the rebuilding of connecting regions.
59 BASIC BIOLOGICAL SCIENCES↗
Determination of model structure and parameters of an airplane from pre- and post-stall flight data
A procedure for airplane model structure determination from flight data based on modified stepwise regression (MSR), several decision criteria and postulated aerodynamic model equations is presented. The MSR is constructed to force a linear model for the aerodynamic coefficient first, then select significant nonlinear terms and reject nonsignificant terms from the model. In addition to the statistical criteria in the stepwise regression, the prediction sum of squares (PRESS) criterion and analysis of residuals are examined for the selection of an adequate model. The procedure is used in examples with simulated and real flight data. It is shown that the MSR performs better than the ordinary stepwise regression and that the technique can be also applied to the large amplitude maneuvers.
Klein, V.↗
Integrating crystallographic and computational approaches to carbon-capture materials for the mitigation of climate change
Here, this article presents an overview of the current state of the art in the structure determination of microporous carbon-capture materials, as discussed at the recent NIST workshop “Integrating Crystallographic and Computational Approaches to Carbon-Capture Materials for the Mitigation of Climate Change”. The continual rise in anthropogenic CO 2 concentration and its effect on climate change call for the implementation of carbon capture technologies to reduce the CO 2 concentration in the atmosphere. Porous solids, including metal–organic frameworks (MOFs), are feasible candidates for gas capture and storage applications. However, determining the structure of these materials represents a significant obstacle in their development into advanced sorbents. The existing difficulties can be overcome by integrating crystallographic methods and theoretical modeling. The workshop gathered experimentalists and theorists from academia, government, and industry to review this field and identify approaches, including collaborative opportunities, required to develop tools for rapid determination of the structures of porous solid sorbents and the effect of structure on the carbon capture performance. We highlight the findings of that workshop, especially in the need for reference materials, standardized procedures and reporting of sorbent activation and adsorption measurements, standardized reporting of theoretical calculations, and round-robin structure determination.
36 MATERIALS SCIENCE↗
Use of scale models to determine the structural dynamic characteristics of space vehicles
Scale model designs for determining structural dynamic characteristics of future spacecraft
Jaszlics, I. J.↗
Determining biomolecular structures near room temperature using X-ray crystallography: concepts, methods and future optimization
For roughly two decades, cryocrystallography has been the overwhelmingly dominant method for determining high-resolution biomolecular structures. Competition from single-particle cryo-electron microscopy and micro-electron diffraction, increased interest in functionally relevant information that may be missing or corrupted in structures determined at cryogenic temperature, and interest in time-resolved studies of the biomolecular response to chemical and optical stimuli have driven renewed interest in data collection at room temperature and, more generally, at temperatures from the protein–solvent glass transition near 200 K to ∼350 K. Fischer has recently reviewed practical methods for room-temperature data collection and analysis [Fischer (2021), Q. Rev. Biophys. 54 , e1]. Here, the key advantages and physical principles of, and methods for, crystallographic data collection at noncryogenic temperatures and some factors relevant to interpreting the resulting data are discussed. For room-temperature data collection to realize its potential within the structural biology toolkit, streamlined and standardized methods for delivering crystals prepared in the home laboratory to the synchrotron and for automated handling and data collection, similar to those for cryocrystallography, should be implemented.
59 BASIC BIOLOGICAL SCIENCES↗
De novo determination of mosquitocidal Cry11Aa and Cry11Ba structures from naturally-occurring nanocrystals
Abstract Cry11Aa and Cry11Ba are the two most potent toxins produced by mosquitocidal Bacillus thuringiensis subsp. israelensis and jegathesan , respectively. The toxins naturally crystallize within the host; however, the crystals are too small for structure determination at synchrotron sources. Therefore, we applied serial femtosecond crystallography at X-ray free electron lasers to in vivo-grown nanocrystals of these toxins. The structure of Cry11Aa was determined de novo using the single-wavelength anomalous dispersion method, which in turn enabled the determination of the Cry11Ba structure by molecular replacement. The two structures reveal a new pattern for in vivo crystallization of Cry toxins, whereby each of their three domains packs with a symmetrically identical domain, and a cleavable crystal packing motif is located within the protoxin rather than at the termini. The diversity of in vivo crystallization patterns suggests explanations for their varied levels of toxicity and rational approaches to improve these toxins for mosquito control.
59 BASIC BIOLOGICAL SCIENCES↗
Nicotine-Inspired, De Novo-Designed SARS-CoV-2 Main Protease Inhibitors Reveal Unique Chemistry for Covalently Conjugating Both Cysteine and Histidine Residues in the Catalytic Dyad
Anecdotal reports about smokers with low SARS-CoV-2 infection rates prompted a search for nicotine and its pyrolysis products as SARS-CoV-2 main protease (M Pro ) inhibitors. From this search, 3-vinylpyridine was discovered as a weak binder for the M Pro S1 subsite and was used subsequently as a de novo starting point for covalent inhibitor design that quickly yielded a highly potent inhibitor, SR-A-174, with an IC 50 value of 60 nM. Representing a novel class of M Pro inhibitors, SR-A-174 features an N,N -diaryl-α,α-dichloroacetamide scaffold that facilitated rapid exploration of alternative covalent warheads and various N-substituents, leading to the identification of multiple inhibitors with potent antiviral activity. Eight such M Pro inhibitor structures were determined, all demonstrating covalent binding to catalytic Cys145 of M Pro . In six determined structures, binding is dominated by the covalent bond plus van der Waals contacts, which contrasts with the extensive hydrogen bond networks formed with peptidomimetic inhibitors such as nirmatrelvir. Strikingly, two N,N -diaryl-α,α-dichloroacetamide inhibitors exhibit an unprecedented dual covalent modification mode of the catalytic dyad, forming bonds to both Cys145 and His41 with a concomitant loss of both chlorides and displacing the inhibitors from the S1 subsite. This dyad-targeting reactivity suggests a novel route for bioconjugation of both cysteine and histidine.
SARS-CoV-2↗
An Active Learning-Based Streaming Pipeline for Reduced Data Training of Structure Finding Models in Neutron Diffractometry
Structure determination workloads in neutron diffractometry are computationally expensive and routinely require several hours to many days to determine the structure of a material from its neutron diffraction patterns. The potential for machine learning models trained on simulated neutron scattering patterns to significantly speed up these tasks have been reported recently. However, the amount of simulated data needed to train these models grows exponentially with the number of structural parameters to be predicted and poses a significant computational challenge. To overcome this challenge, we introduce a novel batch-mode active learning (AL) policy that uses uncertainty sampling to simulate training data drawn from a probability distribution that prefers labelled examples about which the model is least certain. We confirm its efficacy in training the same models with ∼ 75% less training data while improving the accuracy. We then discuss the design of an efficient stream-based training workflow that uses this AL policy and present a performance study on two heterogeneous platforms to demonstrate that, compared with a conventional training workflow, the streaming workflow delivers ∼ 20% shorter training time without any loss of accuracy.
Wang, Tianle [Brookhaven National Laboratory (BNL)↗
Structural design/margin assessment
Determining structural design inputs and the structural margins following design completion is one of the major activities in space exploration. The end result is a statement of these margins as stability, safety factors on ultimate and yield stresses, fracture limits (fracture control), fatigue lifetime, reuse criteria, operational criteria and procedures, stability factors, deflections, clearance, handling criteria, etc. The process is normally called a load cycle and is time consuming, very complex, and involves much more than structures. The key to successful structural design is the proper implementation of the process. It depends on many factors: leadership and management of the process, adequate analysis and testing tools, data basing, communications, people skills, and training. This process and the various factors involved are discussed.
Ryan, R. S.↗
New Directions in NASA's Biological Crystal Growth Program on the International Space Station
NASA's Biological Crystal Growth Program (BCG) on the International Space Station (ISS) is changing direction from the study of crystallization to an emphasis on producing crystals for structure determination in leading problems in structural biology. The program will consist of two phases. The first phase is during assembly of the ISS and will primarily utilize payloads that currently fly in the orbiter middeck but can be adapted for ISS. The second phase begins after assembly of the ISS is complete and BCG payloads will occupy part of the Biotechnology Facility aboard the ISS. Two types of BCG payloads will be flown. One will emphasize the production of crystals for structure determination back on Earth. These types of payloads will allow hundreds of crystallization conditions to be tested. The second type of payload will be designed to study the crystallization process with the primary aim of assisting the structural biology efforts. Access to these facilities will be through the NASA BCG Guest Investigators program, the NASA Research Announcement, and other opportunities currently being formulated. Details of the crystallization hardware, the application procedures, and the operational aspects of the program will be described.
Kundrot, Craig E.↗