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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Diversity in the Common Fold: Structural Insights into Class D β-Lactamases from Gram-Negative Pathogens

Class D β-lactamases (DBLs) represent a major threat to antibiotic efficacy by hydrolyzing β-lactam drugs, including last-resort carbapenems, thereby driving antimicrobial resistance in Gram-negative bacteria. The enzymes share a structurally conserved two-domain α/β architecture with seven active-site motifs and three flexible extended loops (the P-loop, Ω-loop, and newly designated B-loop) that surround the active site. While each of these loops is known to influence enzyme function, their coordinated roles have not been fully elucidated. To investigate the significance of their interplay, we compared the sequences and crystal structures of 40 DBLs from clinically relevant Gram-negative pathogens and performed molecular dynamics simulations on selected representatives. Combined structural and dynamical analyses revealed a strong correlation between B-loop architecture and carbapenemase activity in the pathogens Klebsiella and Acinetobacter, particularly regarding loop length and spatial organization. These findings emphasize the B-loop’s critical contribution, in concert with the P- and Ω-loops, in tuning active site versatility, substrate recognition, catalytic activity, and structural stability. A deeper understanding of how these motifs and loops govern DBL function may inform the development of novel antibiotics and inhibitors targeting this class of enzymes.

antibiotic resistance↗
DOE OSTI2022

Molecular dissection of the glutamine synthetase-GlnR nitrogen regulatory circuitry in Gram-positive bacteria

How bacteria sense and respond to nitrogen levels are central questions in microbial physiology. In Gram-positive bacteria, nitrogen homeostasis is controlled by an operon encoding glutamine synthetase (GS), a dodecameric machine that assimilates ammonium into glutamine, and the GlnR repressor. GlnR detects nitrogen excess indirectly by binding glutamine-feedback-inhibited-GS (FBI-GS), which activates its transcription-repression function. The molecular mechanisms behind this regulatory circuitry, however, are unknown. Here we describe biochemical and structural analyses of GS and FBI-GS-GlnR complexes from pathogenic and non-pathogenic Gram-positive bacteria. The structures show FBI-GS binds the GlnR C-terminal domain within its active-site cavity, juxtaposing two GlnR monomers to form a DNA-binding-competent GlnR dimer. The FBI-GS-GlnR interaction stabilizes the inactive GS conformation. Strikingly, this interaction also favors a remarkable dodecamer to tetradecamer transition in some GS, breaking the paradigm that all bacterial GS are dodecamers. These data thus unveil unique structural mechanisms of transcription and enzymatic regulation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

A substrate-induced gating mechanism is conserved among Gram-positive IgA1 metalloproteases

The mucosal adaptive immune response is dependent on the production of IgA antibodies and particularly IgA1, yet opportunistic bacteria have evolved mechanisms to specifically block this response by producing IgA1 proteases (IgA1Ps). Our lab was the first to describe the structures of a metal-dependent IgA1P (metallo-IgA1P) produced from Gram-positive Streptococcus pneumoniae both in the absence and presence of its IgA1 substrate through cryo-EM single particle reconstructions. This prior study revealed an active-site gating mechanism reliant on substrate-induced conformational changes to the enzyme that begged the question of whether such a mechanism is conserved among the wider Gram-positive metallo-IgA1P subfamily of virulence factors. Here, we used cryo-EM to characterize the metallo-IgA1P of a more distantly related family member from Gemella haemolysans, an emerging opportunistic pathogen implicated in meningitis, endocarditis, and more recently bacteremia in the elderly. While the substrate-free structures of these two metallo-IgA1Ps exhibit differences in the relative starting positions of the domain responsible for gating substrate, the enzymes have similar domain orientations when bound to IgA1. Together with biochemical studies that indicate these metallo-IgA1Ps have similar binding affinities and activities, these data indicate that metallo-IgA1P binding requires the specific IgA1 substrate to open the enzymes for access to their active site and thus, largely conform to an “induced fit” model.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1984

Shuttle derived atmospheric density model. Part 2: STS atmospheric implications for AOTV trajectory analysis, a proposed GRAM perturbation density model

A perturbation model to the Marshall Space Flight Center (MSFC) Global Reference Atmosphere Model (GRAM) was developed for use in the Aeroassist Orbital Transfer Vehicle (AOTV) trajectory and analysis. The model reflects NASA Space Shuttle experience over the first twelve entry flights. The GRAM was selected over the Air Force 1978 Reference Model because of its more general formulation and wider use throughout NASA. The add-on model, a simple scaling with altitude to reflect density structure encountered by the Shuttle Orbiter was selected principally to simplify implementation. Perturbations, by season, can be utilized to minimize the number of required simulations, however, exact Shuttle flight history can be exercised using the same model if desired. Such a perturbation model, though not meteorologically motivated, enables inclusion of High Resolution Accelerometer Package (HiRAP) results in the thermosphere. Provision is made to incorporate differing perturbations during the AOTV entry and exit phases of the aero-asist maneuver to account for trajectory displacement (geographic) along the ground track.

Findlay, J. T.↗
NASA NTRS1987

Utilization of Global Reference Atmosphere Model (GRAM) for shuttle entry

At high latitudes, dispersions in values of density for the middle atmosphere from the Global Reference Atmosphere Model (GRAM) are observed to be large, particularly in the winter. Trajectories have been run from 28.5 deg to 98 deg. The critical part of the atmosphere for reentry is 250,000 to 270,000 ft. 250,000 ft is the altitude where the shuttle trajectory levels out. For ascending passes the critical region occurs near the equator. For descending entries the critical region is in northern latitudes. The computed trajectory is input to the GRAM, which computes means and deviations of atmospheric parameters at each point along the trajectory. There is little latitude dispersion for the ascending passes; the strongest source of deviations is seasonal; however, very wide seasonal and latitudinal deviations are exhibited for the descending passes at all orbital inclinations. For shuttle operations the problem is control to maintain the correct entry corridor and avoid either aerodynamic skipping or excessive heat loads.

Joosten, Kent↗
NASA NTRS1987

The GRAM-3 model

The Global Reference Atmosphere Model (GRAM) is under continuous development and improvement. GRAM data were compared with Middle Atmosphere Program (MAP) predictions and with shuttle data. An important note: Users should employ only step sizes in altitude that give vertical density gradients consistent with shuttle-derived density data. Using too small a vertical step size (finer then 1 km) will result in what appears to be unreasonably high values of density shears but what in reality is noise in the model.

Justus, C. G.↗
NASA NTRS1991

The NASA/MSFC global reference atmospheric model: 1990 version (GRAM-90). Part 1: Technical/users manual

A technical description of the NASA/MSFC Global Reference Atmospheric Model 1990 version (GRAM-90) is presented with emphasis on the additions and new user's manual descriptions of the program operation aspects of the revised model. Some sample results for the new middle atmosphere section and comparisons with results from a three dimensional circulation model are provided. A programmer's manual with more details for those wishing to make their own GRAM program adaptations is also presented.

Justus, C. G.↗
NASA NTRS1996

Mars Global Reference Atmospheric Model (Mars-GRAM 3.34): Programmer's Guide

This is a programmer's guide for the Mars Global Reference Atmospheric Model (Mars-GRAM 3.34). Included are a brief history and review of the model since its origin in 1988 and a technical discussion of recent additions and modifications. Examples of how to run both the interactive and batch (subroutine) forms are presented. Instructions are provided on how to customize output of the model for various parameters of the Mars atmosphere. Detailed descriptions are given of the main driver programs, subroutines, and associated computational methods. Lists and descriptions include input, output, and local variables in the programs. These descriptions give a summary of program steps and 'map' of calling relationships among the subroutines. Definitions are provided for the variables passed between subroutines through common lists. Explanations are provided for all diagnostic and progress messages generated during execution of the program. A brief outline of future plans for Mars-GRAM is also presented.

Justus, C. G.↗
NASA NTRS2005

GRAM Series of Atmospheric Models for Aeroentry and Aeroassist

The eight destinations in the Solar System with sufficient atmosphere for either aeroentry or aeroassist, including aerocapture, are: Venus, Earth, Mars, Jupiter, Saturn; Uranus. and Neptune, and Saturn's moon Titan. Engineering-level atmospheric models for four of these (Earth, Mars, Titan, and Neptune) have been developed for use in NASA's systems analysis studies of aerocapture applications in potential future missions. Work has recently commenced on development of a similar atmospheric model for Venus. This series of MSFC-sponsored models is identified as the Global Reference Atmosphere Model (GRAM) series. An important capability of all of the models in the GRAM series is their ability to simulate quasi-random perturbations for Monte Carlo analyses in developing guidance, navigation and control algorithms, and for thermal systems design. Example applications for Earth aeroentry and Mars aerocapture systems analysis studies are presented and illustrated. Current and planned updates to the Earth and Mars atmospheric models, in support of NASA's new exploration vision, are also presented.

Duvall, Aleta↗
NASA NTRS2019

Mars-GRAM Support for the Mars Ascent Vehicle

Mars sample return is a bold concept, which entails gathering a varied, scientifically-relevant collection of Martian rock core samples and bringing them to Earth for analysis. To support this endeavor, the Marshall Space Flight Center (MSFC) is developing the Mars Ascent Vehicle (MAV), which is responsible for getting the collected samples off the planet. The MAV Preliminary Architecture Assessment (PAA) study is designing two vehicle architectures based on different propulsion configurations: a two-stage solid-solid concept, and a hybrid concept. Given different thrust profiles for the two configurations, each concept uses a unique trajectory to reach the same orbit. In support of the PAA, The MSFC Natural Environments Branch (EV44) was asked to produce tables of atmospheric parameters along each of the two trajectories. The Mars Global Reference Atmospheric Model (Mars-GRAM) is an EV44 tool that is ideally suited for this analysis. Mars-GRAM will continue supporting MAV development in future design cycles.

Burns, K. L.↗
NASA NTRS2020

Status of Outer Planet Global Reference Atmospheric Model (GRAM) Upgrades

The inability to test planetary spacecraft in the flight environment prior to a mission requires engineers to rely on ground-based testing and models of the vehicle and expected environments. One of the most widely used engineering models of the atmosphere is the Global Reference Atmospheric Model (GRAM) developed and maintained by the NASA Marshall Space Flight Center (MSFC). The NASA Science Mission Directorate (SMD) has provided funding support to upgrade the GRAMs.

Justh, H. L.↗
NASA NTRS2022

Appendix to: Methodology for Creating Thermodynamic Tables for Application to Computation of Speed of Sound by the Global Reference Atmospheric Model (GRAM) Suite: Validation Testing

The primary report to which this document appends provides the background, methodology, and outputs for the development of constituent-specific tables of specific heats as functions of temperature and pressure. These tables are used by the GRAM Suite to compute speed of sound by a process detailed in the primary report. The current document details verification and validation testing that was performed on the contents and implementation of the output tables.

Speed of Sound↗
DOE OSTI2022

Molecular simulation of lignin-related aromatic compound permeation through gram-negative bacterial outer membranes

Lignin, an abundant aromatic heteropolymer in secondary plant cell walls, is the single largest source of renewable aromatics in the biosphere. Leveraging this resource for renewable bioproducts through targeted microbial action depends on lignin fragment uptake by microbial hosts and subsequent enzymatic action to obtain the desired product. Recent computational work has emphasized that bacterial inner membranes are permeable to many aromatic compounds expected from lignin depolymerization processes. In this study, we expand on these findings through simulations for 42 lignin-related compounds across a gram-negative bacterial outer membrane model. Unbiased simulation trajectories indicate that spontaneous crossing for the full outer membrane is relatively rare at molecular simulation timescales, primarily due to preferential membrane partitioning and slow diffusion within the lipopolysaccharide layer within the outer membrane. Membrane partitioning and permeability coefficients were determined through replica exchange umbrella sampling simulations to overcome sampling limitations. We find that the glycosylated lipopolysaccharides found in the outer membrane increase the permeation barrier to many lignin-related compounds, particularly the most hydrophobic compounds. However, the effect is relatively modest; at industrially relevant concentrations, uncharged lignin-related compounds will readily diffuse across the outer membrane without the need for specific porins. Together, our results provide insight into the permeability of the bacterial outer membrane for assessing lignin fragment uptake and the future production of renewable bioproducts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗