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At least 811 records · Page 45

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DOE OSTI2021

AlphaFold Protein Structure Database for Sequence-Independent Molecular Replacement

Crystallographic phasing recovers the phase information that is lost during a diffraction experiment. Molecular replacement is a commonly used phasing method for crystal structures in the protein data bank. In one form it uses a protein sequence to search a structure database to find suitable templates for phasing. However, sequence information is not always available, such as when proteins are crystallized with unknown binding partner proteins or when the crystal is of a contaminant. The recent development of AlphaFold published the predicted protein structures for every protein from twenty distinct species. In this work, we tested whether AlphaFold-predicted E. coli protein structures were accurate enough to enable sequence-independent phasing of diffraction data from two crystallization contaminants of unknown sequence. Using each of more than 4000 predicted structures as a search model, robust molecular replacement solutions were obtained, which allowed the identification and structure determination of YncE and YadF. Our results demonstrate the general utility of the AlphaFold-predicted structure database with respect to sequence-independent crystallographic phasing.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1966

Handling qualities and structural characteristics of the hingeless-rotor helicopter

Several advantages and potential problem areas associated with the hingeless-rotor helicopter are discussed. The extent to which two of the advantages - increased control and damping moments - can be obtained with the hingeless-rotor helicopter is established. The upper limit on the available control and damping moments is associated with the excessive gyroscopic coupling that is obtained with heavy rotor blades. The potential problem areas identified include a structural mode of oscillation very similar to that of a pendulum, which causes undesirably large roll accelerations under certain flight conditions, and large cyclic chordwise bending moments that occur during severe maneuvers (the primary structural problem of concern). Solutions are proposed which should eliminate future concern with these problems.

HELICOPTER↗

NASA NTRS1970

Foaming-electrolyte fuel cell

Foam structure feeds fuel gas solution into electrolyte. Fuel gas reacts at static, three-phase interface between fuel gas, electrolyte, and electrode material. The foam forms an electrical contact between main body of electrolyte and the electrode, and aids in removal of by-products of the chemical reaction.

Nanis, L.↗

NASA NTRS1971

Superconductor transition temperatures study

Compounds having beta tungsten structure exist as solid solutions over composition range of several percent. However, for most of these compounds, relationship between composition and superconducting transition temperature is not known.

Bozowski, S.↗

NASA NTRS1972

Spectral reflectance of selected aqueous solutions for water quality applications

The relative specular reflectances of individual aqueous solutions having a particular chemical salt content were measured in the 2 to 20 micrometers region of the infrared component or radiant flux. Distilled water was the reflectance standard. The angle of incidence was 70.03 deg plus or minus 0.23 deg. Absolute reflectances of the solutions for the same polarization and angle of incidence were computed by use of the measured relative reflectances, one of the Fresnel equations, and the optical constants of distilled water. Phase shift and phase difference spectra were obtained by respectively applying a Kramers-Kronig dispersion analysis to the absolute and relative reflectance spectra. The optical constants of the solutions were determined by algorithms commonly associated with the Kramers-Kronig analysis. Spectral signatures that qualitatively and quantitatively characterize the solute and that show structure of the infrared bands of water were noted in the phase difference spectra. The relative and absolute reflectances, the phase shift and phase difference spectra and the optical constants are presented in graphical form. Application of these results to remote sensing of the chemical quality of natural waters is discussed briefly.

Querr, M. R.↗

NASA NTRS1972

Perturbation and harmonic balance methods for nonlinear panel flutter.

A systematic way of applying both perturbation methods and harmonic balance methods to nonlinear panel flutter problems is developed here. Results obtained by both these methods for two-dimensional simply supported and three-dimensional clamped-clamped plates with six modes agree well with those obtained by the straightforward direct integration method, yet require less computer time and provide better insight into the solutions. Effects of viscoelastic structural damping on the flutter stability boundary are generally found to be destabilizing and the postflutter behavior becomes more explosive. The methods developed here may be of interest in related vibration problems.

Kuo, C.-C.↗

NASA NTRS1976

Computer modeling of electromagnetic problems using the geometrical theory of diffraction

Some applications of the geometrical theory of diffraction (GTD), a high frequency ray optical solution to electromagnetic problems, are presented. GTD extends geometric optics, which does not take into account the diffractions occurring at edges, vertices, and various other discontinuities. Diffraction solutions, analysis of basic structures, construction of more complex structures, and coupling using GTD are discussed.

Burnside, W. D.↗

NASA NTRS1977

Addition of rigid elements to NASTRAN

Four rigid elements, namely, a rigid rod element (CRIGDR) and three rigid body elements (CRIGD1, GRIGD2 and CRIGD3), have recently been added to NASTRAN and will be available in the next public release of the program. The theoretical formulation, the bulk data information and the programming details pertaining and realistic problems are illustrated by employing them in the solution of two helicopter structural analysis problems.

Pamidi, P. R.↗

NASA NTRS1978

Creep of oxide dispersion strengthened materials (with special reference to TD nichrome)

It was shown that the creep behavior of oxide dispersion strengthened (ODS) alloys is controlled principally by the creep properties of the matrix of the alloy devoid of particles. Thus, diffusion controlled slip process determine the rate controlling step in such materials. The role of the particles is to stabilize a fine substructure which is invariant with the creep stress over a wide range of stress. This characteristic leads to negligible strain hardening during creep and suggests that creep relations developed for pure metals and many solid solution alloys at constant structure should be used to describe the creep of ODS alloys. A second characteristics of the ODS alloys is that a stress may exist below which creep will not occur (threshold stress).

Lin, J.↗

NASA NTRS1981

Some properties of adiabatic blast waves in preexisting cavities

Cox and Anderson (1982) have conducted an investigation regarding an adiabatic blast wave in a region of uniform density and finite external pressure. In connection with an application of the results of the investigation to a study of interstellar blast waves in the very hot, low-density matrix, it was found that it would be desirable to examine situations with a positive radial density gradient in the ambient medium. Information concerning such situations is needed to learn about the behavior of blast waves occurring within preexisting, presumably supernova-induced cavities in the interstellar mass distribution. The present investigation is concerned with the first steps of a study conducted to obtain the required information. A review is conducted of Sedov's (1959) similarity solutions for the dynamical structure of any explosion in a medium with negligible pressure and power law density dependence on radius.

Cox, D. P.↗

NASA NTRS1981

Impulsive phase of solar flares. I - Characteristics of high energy electrons

The models describing the operative physical processes occurring during the impulsive phase of a solar flare can be broadly classified as thermal or nonthermal models. The current investigation is part of a series of studies which analyze the general characteristics of the 'nonthermal' models. The results are presented of an analysis regarding the steady state distribution of energetic electrons within the flare plasma. The time independent Fokker-Planck equation is used to determine the steady state distribution of the electrons in the ambient plasma. The model investigated encompasses thick-target, thin-target, and trap aspects of nonthermal hard X-ray models. High energy electrons with some initial energy spectrum and pitch angle distribution are injected at a height above the photosphere either into a closed magnetic loop structure or into an open field structure. Some approximate analytic solutions are discussed and the results of a numerical analysis are presented.

Leach, J.↗

NASA NTRS1982

The photochemical heating of the cometary atmosphere

A self-consistent solution of the thermodynamic structure of an H2O-dominated multispecies cometary atmosphere at 1 AU is obtained by solving the simultaneous set of differential equations representing conservation of number density, momentum, energy, and the flux of solar UV radiation in the three streams responsible for the major photolytic processes. The relative efficiency of the expansion and infrared cooling by H2O over the photolytic heating by the UV radiation in the inner coma brings about a rapid decrease in the temperature there, reaching a minimum of only about 5.4 K at a nuclear distance of approximately 54 km. Thereafter, the temperature is found to increase to about 810 K at a nuclear distance of 25,000 km, owing to higher efficiency of the photolytic heating over the cooling process. The expansion in the inner coma is seen to be highly supersonic, attaining a maximum Mach number of about 15 at the distance of temperature minimum. After that, the Mach number steadily decreases, reaching a value of about 2.3 at a nuclear distance of 25,000 km.

Marconi, M. L.↗

NASA NTRS1983

Simplified method for nonlinear structural analysis

A simplified inelastic analysis computer program was developed for predicting the stress-strain history of a thermomechanically cycled structure from an elastic solution. The program uses an iterative and incremental procedure to estimate the plastic strains from the material stress-strain properties and a simulated plasticity hardening model. The simplified method was exercised on a number of problems involving uniaxial and multiaxial loading, isothermal and nonisothermal conditions, and different materials and plasticity models. Good agreement was found between these analytical results and nonlinear finite element solutions for these problems. The simplified analysis program used less than 1 percent of the CPU time required for a nonlinear finite element analysis.

Kaufman, A.↗

NASA NTRS1984

A simplified method for elastic-plastic-creep structural analysis

A simplified inelastic analysis computer program (ANSYPM) was developed for predicting the stress-strain history at the critical location of a thermomechanically cycled structure from an elastic solution. The program uses an iterative and incremental procedure to estimate the plastic strains from the material stress-strain properties and a plasticity hardening model. Creep effects are calculated on the basis of stress relaxation at constant strain, creep at constant stress or a combination of stress relaxation and creep accumulation. The simplified method was exercised on a number of problems involving uniaxial and multiaxial loading, isothermal and nonisothermal conditions, dwell times at various points in the cycles, different materials and kinematic hardening. Good agreement was found between these analytical results and nonlinear finite element solutions for these problems. The simplified analysis program used less than 1 percent of the CPU time required for a nonlinear finite element analysis.

Kaufman, A.↗

NASA NTRS1984

Development of a simplified procedure for cyclic structural analysis

Development was extended of a simplified inelastic analysis computer program (ANSYMP) for predicting the stress-strain history at the critical location of a thermomechanically cycled structure from an elastic solution. The program uses an iterative and incremental procedure to estimate the plastic strains from the material stress-strain properties and a plasticity hardening model. Creep effects can be calculated on the basis of stress relaxation at constant strain, creep at constant stress, or a combination of stress relaxation and creep accumulation. The simplified method was exercised on a number of problems involving uniaxial and multiaxial loading, isothermal and nonisothermal conditions, dwell times at various points in the cycles, different materials, and kinematic hardening. Good agreement was found between these analytical results and nonlinear finite-element solutions for these problems. The simplified analysis program used less than 1 percent of the CPU time required for a nonlinear finite-element analysis.

Kaufman, A.↗

NASA NTRS1985

A simplified method for elastic-plastic-creep structural analysis

Kaufman, A.↗

NASA NTRS1987

Goal driven kinematic simulation of flexible arm robot for space station missions

Flexible arms offer a great degree of flexibility in maneuvering in the space environment. The problem of transporting an astronaut for extra-vehicular activity using a space station based flexible arm robot was studied. Inverse kinematic solutions of the multilink structure were developed. The technique is goal driven and can support decision making for configuration selection as required for stability and obstacle avoidance. Details of this technique and results are given.

Janssen, P.↗

NASA NTRS1990

Development of unstructured grid methods for steady and unsteady aerodynamic analysis

The current status of the development of unstructured grid methods in the Unsteady Aerodynamics Branch at NASA-Langley is described. These methods are being developed for steady and unsteady aerodynamic applications. The flow solvers that were developed for the solution of the unsteady Euler and Navier-Stokes equations are highlighted and selected results are given which demonstrate various features of the capability. The results demonstrate 2-D and 3-D applications for both steady and unsteady flows. Comparisons are also made with solutions obtained using a structured grid code and with experimental data to determine the accuracy of the unstructured grid methodology. These comparisons show good agreement which thus verifies the accuracy.

Batina, John T.↗