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DOE OSTI2024

Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry

Seasonal and pandemic-associated influenza strains cause highly contagious viral respiratory infections that can lead to severe illness and excess mortality. Here, we report on the optimization of our small-molecule inhibitor F0045(S) targeting the influenza hemagglutinin (HA) stem with our Sulfur-Fluoride Exchange (SuFEx) click chemistry–based high-throughput medicinal chemistry (HTMC) strategy. A combination of SuFEx- and amide-based lead molecule diversification and structure-guided design led to identification and validation of ultrapotent influenza fusion inhibitors with subnanomolar EC 50 cellular antiviral activity against several influenza A group 1 strains. X-ray structures of six of these compounds with HA indicate that the appended moieties occupy additional pockets on the HA surface and increase the binding interaction, where the accumulation of several polar interactions also contributes to the improved affinity. The compounds here represent the most potent HA small-molecule inhibitors to date. Our divergent HTMC platform is therefore a powerful, rapid, and cost-effective approach to develop bioactive chemical probes and drug-like candidates against viral targets.

Science & Technology - Other Topics↗

NASA NTRS1991

Sensor placement for on-orbit modal testing

A systematic procedure of placing accelerometers for the on-orbit modal identification of large flexible space structures is addressed. Target modes for modal testing are selected by examining the modal cost of each mode. Assuming that a time-domain modal identification algorithm such as Eigensystem Realization Algorithm is employed to identify the modes from measured time response data, the sensors are placed to ensure the recovery of the target modes. As an application example of the procedure, an accelerometer placement study for the Space Station Freedom On-Orbit Modal Identification Experiment is presented.

Lim, Tae W.↗

DOE OSTI2024

Force-Free Identification of Minimum-Energy Pathways and Transition States for Stochastic Electronic Structure Theories

Here, the accurate mapping of potential energy surfaces (PESs) is crucial to our understanding of the numerous physical and chemical processes mediated by atomic rearrangements, such as conformational changes and chemical reactions, and the thermodynamic and kinetic feasibility of these processes. Stochastic electronic structure theories, e.g., Quantum Monte Carlo (QMC) methods, enable highly accurate total energy calculations that in principle can be used to construct the PES. However, their stochastic nature poses a challenge to the computation and use of forces and Hessians, which are typically required in algorithms for minimum-energy pathway (MEP) and transition state (TS) identification, such as the nudged elastic band (NEB) algorithm and its climbing image formulation. Here, we present strategies that utilize the surrogate Hessian line-search method, previously developed for QMC structural optimization, to efficiently identify MEP and TS structures without requiring force calculations at the level of the stochastic electronic structure theory. By modifying the surrogate Hessian algorithm to operate in path-orthogonal subspaces and at saddle points, we show that it is possible to identify MEPs and TSs by using a force-free QMC approach. We demonstrate these strategies via two examples, the inversion of the ammonia (NH 3 ) molecule and the nucleophilic substitution (S N 2) reaction F – + CH 3 F → FCH 3 + F – . We validate our results using Density Functional Theory (DFT)- and Coupled Cluster (CCSD, CCSD(T))-based NEB calculations. We then introduce a hybrid DFT-QMC approach to compute thermodynamic and kinetic quantities, free energy differences, rate constants, and equilibrium constants that incorporates stochastically optimized structures and their energies, and show that this scheme improves upon DFT accuracy. Our methods generalize straightforwardly to other systems and other high-accuracy theories that similarly face challenges computing energy gradients, paving the way for highly accurate PES mapping, transition state determination, and thermodynamic and kinetic calculations at significantly reduced computational expense.

Iyer, Gopal R.↗

NASA NTRS1974

Laminating cored, stressed-face, sandwich structures

Structure assemblies of fragile and flexible components are rigidly supported from aggregate exterior during bonding operation. Support assures conformance to desired profiles and duplication of assembly results. It minimizes exterior surface identification with core character, improving structure rigidity while adding desirable aerodynamic qualities and finished appearance.

Heier, W. C.↗

NASA NTRS1991

Parameter estimation in space systems using recurrent neural networks

The identification of time-varying parameters encountered in space systems is addressed, using artificial neural systems. A hybrid feedforward/feedback neural network, namely a recurrent multilayer perception, is used as the model structure in the nonlinear system identification. The feedforward portion of the network architecture provides its well-known interpolation property, while through recurrency and cross-talk, the local information feedback enables representation of temporal variations in the system nonlinearities. The standard back-propagation-learning algorithm is modified and it is used for both the off-line and on-line supervised training of the proposed hybrid network. The performance of recurrent multilayer perceptron networks in identifying parameters of nonlinear dynamic systems is investigated by estimating the mass properties of a representative large spacecraft. The changes in the spacecraft inertia are predicted using a trained neural network, during two configurations corresponding to the early and late stages of the spacecraft on-orbit assembly sequence. The proposed on-line mass properties estimation capability offers encouraging results, though, further research is warranted for training and testing the predictive capabilities of these networks beyond nominal spacecraft operations.

Parlos, Alexander G.↗

NASA NTRS1993

An overview of recent advances in system identification

This paper presents an overview of the recent advances in system identification for modal testing and control of large flexible structures. Several techniques are discussed including the Observer/Kalman Filter Identification, the Observer/Controller Identification and the State-Space System Identification in the Frequency Domain. The System/Observer/Controller Toolbox developed at NASA Langley Research Center is used to show the applications of these techniques to real aerospace structures such as the Hubble spacecraft telescope and the active flexible aircraft wing.

Juang, Jer-Nan↗

NASA NTRS1994

An overview of recent advances in system identification

This paper presents an overview of the recent advances in system identification for modal testing and control of large flexible structures. Several techniques are discussed including the Observer/Kalman Filter Identification, the Observer/Controller Identification, and the State-Space System Identification in the Frequency Domain. The System/Observer/Controller Toolbox developed at NASA Langley Research Center is used to show the applications of these techniques to real aerospace structures such as the Hubble spacecraft telescope and the active flexible aircraft wing.

Juang, Jer-Nan↗

NASA NTRS1988

Time domain identification of element matrices

Accurate mathematical models are clearly an important part of the design, modification, control, and damage assessment of large space structures. A critical part of model determination of any type of structure is the use of system identification (SI), a process for using measured excitation and response data to improve the form of a mathematical model or the values of the parameters in it. The reasons for using SI are manifold, but most of them involve uncertainties in either the form of or the parameters in the mathematical model. Some of the more common uncertainties are the following: the nature of the damping, the characteristics of sloppy or sticky joints, inelastic material properties, and parameters in a reduced Degree-of-Freedom (DOF) model. This paper contains a description of the SI algorithm followed by two illustrations: one in which all parameters in a shear building model are determined using pull back and quick release data, and another in which an equivalent reduced DOF model is obtained for a two story frame.

Matzen, Vernon C.↗

NASA NTRS1995

The National Grid Project: A system overview

The National Grid Project (NGP) is a comprehensive numerical grid generation software system that is being developed at the National Science Foundation (NSF) Engineering Research Center (ERC) for Computational Field Simulation (CFS) at Mississippi State University (MSU). NGP is supported by a coalition of U.S. industries and federal laboratories. The objective of the NGP is to significantly decrease the amount of time it takes to generate a numerical grid for complex geometries and to increase the quality of these grids to enable computational field simulations for applications in industry. A geometric configuration can be discretized into grids (or meshes) that have two fundamental forms: structured and unstructured. Structured grids are formed by intersecting curvilinear coordinate lines and are composed of quadrilateral (2D) and hexahedral (3D) logically rectangular cells. The connectivity of a structured grid provides for trivial identification of neighboring points by incrementing coordinate indices. Unstructured grids are composed of cells of any shape (commonly triangles, quadrilaterals, tetrahedra and hexahedra), but do not have trivial identification of neighbors by incrementing an index. For unstructured grids, a set of points and an associated connectivity table is generated to define unstructured cell shapes and neighboring points. Hybrid grids are a combination of structured grids and unstructured grids. Chimera (overset) grids are intersecting or overlapping structured grids. The NGP system currently provides a user interface that integrates both 2D and 3D structured and unstructured grid generation, a solid modeling topology data management system, an internal Computer Aided Design (CAD) system based on Non-Uniform Rational B-Splines (NURBS), a journaling language, and a grid/solution visualization system.

Gaither, Adam↗

NASA NTRS1982

Toward a better understanding of helicopter stability derivatives

An amended six degree of freedom helicopter stability and control derivative model was developed in which body acceleration and control rate derivatives were included in the Taylor series expansion. These additional derivatives were derived from consideration of the effects of the higher order rotor flapping dynamics, which are known to be inadequately represented in the conventional six degree of freedom, quasistatic stability derivative model. The amended model was a substantial improvement over the conventional model, effectively doubling the unsable bandwidth and providing a more accurate representation of the short period and cross axis characteristics. Further investigations assessed the applicability of the two stability derivative model structures for flight test parameter identification. Parameters were identified using simulation data generated from a higher order base line model having sixth order rotor tip path plane dynamics. Three lower order models were identified: one using the conventional stability derivative model structure, a second using the amended six degree of freedom model structure, and a third model having eight degrees of freedom that included a simplified rotor tip path plane tilt representation.

Hansen, R. S.↗

NASA NTRS1982

Toward a better understanding of helicopter stability derivatives

An amended six degree of freedom helicopter stability and control derivative model was developed in which body acceleration and control rate derivatives were included in the Taylor series expansion. These additional derivatives were derived from consideration of the effects of the higher order rotor flapping dynamics, which are known to be inadequately represented in the conventional six degree of freedom, quasistatic stability derivative model. The amended model was a substantial improvement over the conventional model, effectively doubling the usable bandwidth and providing a more accurate representation of the short period and cross axis characteristics. Further investigations assessed the applicability of the two stability derivative model structures for flight test parameter identification. Parameters were identified using simulation data generated from a higher order base line model having sixth order rotor tip path plane dynamics. Three lower order models were identified: one using the conventional stability derivative model structure, a second using the amended six degree of freedom model structure, and a third model having eight degrees of freedom that included a simplified rotor tip path plane tilt representation. Previously announced in STAR as N82-32376

Hansen, R. S.↗

NASA NTRS1984

Toward a better understanding of helicopter stability derivatives

An amended six degree of freedom helicopter stability and control derivative model was developed in which body acceleration and control rate derivatives were included in the Taylor series expansion. These additional derivatives were derived from consideration of the effects of the higher order rotor flapping dynamics, which are known to be inadequately represented in the conventional six degree of freedom, quasistatic stability derivative model. The amended model was a substantial improvement over the conventional model, effectively doubling the unstable bandwidth and providing a more accurate representation of the short period and cross axis characteristics. Further investigations assessed the applicability of the two stability derivative model structures for flight test parameter identification. Parameters were identified using simulation data generated from a higher order base line model having sixth order rotor tip path plane dynamics. Three lower order models were identified: one using the conventional stability derivative model structure, a second using the amended six degree of freedom model structure, and a third model having eight degrees of freedom that included a simplified rotor tip path plane tilt representation. Previously announced in STAR as N82-32376

Hansen, R. S.↗

DOE OSTI2021

Monolignol acyltransferase for lignin p-hydroxybenzoylation in Populus

Plant lignification exhibits significant plasticity. Lignin in many species including Populus spp. has long been known decorated with p-hydroxybenzoates. However, the molecular basis for such structural modification remains undetermined. Here we report the identification and characterization of a Populus BAHD family acyltransferase that catalyzes monolignol p-hydroxybenzoylation, thus controlling the formation of p-hydroxybenzoylated lignin structures. We reveal that Populus acyltransferase PHBMT1 kinetically preferentially utilizes p-hydroxybenzoyl-CoA to acylate syringyl lignin monomer sinapyl alcohol in vitro. Consistently, disrupting PHBMT1 in Populus via CRISPR/Cas9 gene editing nearly completely depletes p-hydroxybenzoates of stem lignin; conversely, overexpression of PHBMT1 enhances stem lignin p-hydroxybenzoylation, suggesting PHBMT1 functions as a prime monolignol p-hydroxybenzoyltransferase in planta. Altering lignin p-hydroxybenzoylation significantly changes lignin solvent dissolution rate, indictive of its structural significance on lignin physiochemical properties. Identification of monolignol p-hydroxybenzoyltransferase offers a valuable tool for tailoring lignin structure and physiochemical properties and for engineering the industrially important platform chemical in woody biomass.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1993

Multiple degree of freedom force-state component identification

Force-state mapping is extended to allow the quasistatic characterization of realistic multiple degree of freedom systems whose constitutive relations are nonlinear, dissipative, coupled and depend on memory of past states. A general constitutive force-state model is formulated, which includes dynamic hysteresis phenomena typical of that found in deployable structures. A two step parameter identification approach is developed, which employs a linear extended Kalman filter and a nonlinear least squares fit. A six degree of freedom force-state testing device was constructed, and used to obtain data on one bay of a simple truss and on one bay of the MODE deployable truss.

Masters, Brett P.↗

DOE OSTI2026

First observation of a high-𝐾 band structure in 162 Er and implications in the context of the identical bands phenomenon

The first ever identification of a high-𝐾 band structure in 162 Er is reported. Based on a 𝐾 𝜋 = 7 (−) isomer, it is found to be identical in nature to the corresponding 𝐾 𝜋 = 7 − sequence in 164 Er up to its highest observed spin. Furthermore, the phenomenon of identical high-K bands built on a two-quasiparticle configuration in an isotopic chain is reported here for the first time. While this is a notable addition to the systematics of known identical bands in nuclei at normal deformation, a satisfactory global understanding of the phenomenon remains elusive.

150 ≤ A ≤ 189↗

NASA NTRS1979

Crystallography of decahedral and icosahedral particles. II - High symmetry orientations

Based on the exact crystal structure of decahedral and icosahedral particles, high energy electron diffraction patterns and image profiles have been derived for various high symmetry orientations of the particles with respect to the incident beam. These results form a basis for the identification of small metal particle structures with advanced methods of transmission electron microscopy.

Yang, C. Y.↗

NASA NTRS1988

Geological indicators for impact: The anomalous case of the Vredefort structure, South Africa

The Vredefort Dome is located within and almost central to the Witwatersrand basin in its presently known extent. It exposes a central Archean granite core which is surrounded by a collar of supracrustal rocks. These collar rocks outline a strong polygonal geometry. The Archean core is comprised of two concentric zones, the Outer Granite Gneiss (OGG), and the core central Inlandsee Leucogranofels (ILG). The rocks of the inner core display granulite facies metamorphism, while the OGG is in amphibolite facies. The inner core is believed from recent drill hole information to be underlain by mafic and ultramafic gneisses, the extent of which cannot be assessed at present. A fairly broad zone of charnockites separates the OGG and ILG domains. This zone is characterized by a high concentration of pseudotachylite and ductile shearing. Whereas a number of other domical structures are located within or surrounding the Witwatersrand basin, the Vredefort structure is anomalous, in that it has: a partly polygonal geometry; extensive alkali intrusives in the northwestern sector; granophyre dykes (ring-dykes peripheral to the contact collar-basement and NW-SE or NE-SW trending dykes within the Archean basement); contact metamorphism of the collar supracrustal rocks; the overturning of collar supracrustals in the northern sectors; deformation phenomena widely regarded as representing shock metamorphism (pseudotachylite, (sub)planar microdeformation features in quartz, shatter cones and occurrences of high-P quartz polymorphs); a positive 30 mgal gravity anomaly; and high amplitude magnetic anomalies. Recent geophysical, structural and petrological evidence pertinent for the identification of the processes that led to the formation of the Vredefort structure are summarized.

Antoine, L. A. G.↗

NASA NTRS1989

Adaptive structures

The fundamental principles of the adaptive structures concept and its applications to current and planned space missions are reviewed and illustrated with diagrams, drawings, graphs, and photographs. An adaptive structure is defined as one which can be modified to meet mission requirements, either by remote commands or automatically in response to external stimuli. Topics addressed include the need for adaptive structures, analytical models, ground testing, sensor/actuator-structure interactions, structural concepts, active damping, wave propagation in large structures, the selection of active member locations, and on-orbit system identification. Particular attention is given to adaptive structures being developed for the NASA Large Deployable Reflector and Optical Interferometer projects.

Wada, Ben K.↗