Results for “structure formation” — Page 56

NASA NTRS2017

X-Ray Amorphous Phases in Terrestrial Analog Volcanic Sediments: Implications for Amorphous Phases in Gale Crater, Mars

X-ray diffraction (XRD) amorphous phases have been found as major components (approx.15-60 wt%) of all rock and soil samples measured by the CheMin XRD instrument in Gale Crater, Mars. The nature of these phases is not well understood and could be any combination of primary (e.g., glass) and secondary (e.g., allophane) phases. Amorphous phases form in abundance during surface weathering on Earth. Yet, these materials are poorly characterized, and it is not certain how properties like composition and structure change with formation environment. The presence of poorly crystalline phases can be inferred from XRD patterns by the appearance of a low angle rise (< or approx.10deg 2(theta)) or broad peaks in the background at low to moderate 2(theta) angles (amorphous humps). CheMin mineral abundances combined with bulk chemical composition measurements from the Alpha Particle X-ray Spectrometer (APXS) have been used to estimate the abundance and composition of the XRD amorphous materials in soil and rock samples on Mars. Here we apply a similar approach to a diverse suite of terrestrial samples - modern soils, glacial sediments, and paleosols - in order to determine how formation environment, climate, and diagenesis affect the abundance and composition of X-ray amorphous phases.

Smith, R. J.↗

NASA NTRS2017

Building Reliable Forecasts of Solar Activity

Solar ionizing radiation critically depends on the level of the Sun’s magnetic activity. For robust physics-based forecasts, we employ the procedure of data assimilation, which combines theoretical modeling and observational data such that uncertainties in both the model and the observations are taken into account. Currently we are working in two major directions: 1) development of a new long-term forecast procedure on time-scales of the 11-year solar cycle, using a 2-dimensional mean-field dynamo model and synoptic magnetograms; 2) development of 3-dimensional radiative MHD (Magnetohydrodynamic) simulations to investigate the origin and precursors of local manifestations of magnetic activity, such as the formation of magnetic structures and eruptive dynamics.

Kitiashvili, Irina↗

NASA NTRS2018

The Composition of Amorphous Phases in Soils and Sediments on Earth and Mars

Amorphous phases are major components (~15-70 wt%) of all rock and soil samples measured thus far by the CheMin X-ray diffractometer (XRD) instrument on the MSL rover in Gale crater, Mars. The nature of these phases is not well understood and could be any combination of primary (e.g., glass) and secondary (e.g., silica, errihydrite) phases. Secondary amorphous phases are frequently found as weathering products in soils on Earth, but these materials remain poorly characterized, and it is not certain how properties like composition and structure change with formation environment.

Smith, R. J.↗

NASA NTRS2018

The Best Educational Tool for Interdisciplinary Earth Science Giovanni

Accessing and using NASA Earth science data has commonly presented a challenge to many educators and students, due to issues such as heterogeneous data formats, complex data structures, large volumes of data storage, special programming requirements, and diverse analytical software options that often require a significant investment in time and resources, especially for novices. By facilitating data access and evaluation, as well as promoting open access to create a more level playing field for non-funded scientists, NASA Earth observation data can be more readily used for scientific discovery and societal benefits. To advance this goal, the NASA Goddard Earth Sciences (GES) Data and Information Services Center (DISC) developed the Geospatial Interactive Online Visualization ANd aNalysis Infrastructure (Giovanni). To date, Giovanni has assisted researchers around the world publish over 1300 peer-reviewed papers in a wide range of Earth science disciplines. In this presentation, we will demonstrate how easy it is to use Giovanni for the rapid creation of many different analyses of both weather and climate events.

interdisciplinary↗

NASA NTRS2019

Outstanding Natural Occurrence of TiO2-II at the Chicxulub Crater - Anatomy of A Shock-Produced High-Pressure Polymorph

Scientific drilling of the end-Cretaceous, approximately 180 kilometers-diameter Chicxulub crater (Yucatan Peninsula, Mexico) during IODP–ICDP (Integrated Ocean Drilling Program - International Continental Scientific Drilling Program) Expedition 364 has provided new insights into the formation, shock metamorphism, structural evolution, and thermal history of peak rings in large complex impact craters. An outstanding feature in uplifted granitoid rocks of the Chicxulub peak ring is the preservation of TiO2-II, an orthorhombic high-pressure polymorph of TiO2 with an alpha-PbO2 structure, produced during the impact from rutile and/or anatase at shock pressures of approximately 12.5-17.5 gigapascals. Unlike other mostly micro- and cryptocrystalline occurrences of TiO2-II at terrestrial impact sites, ejecta deposits, and in rare ultra-high pressure metamorphic rocks, TiO2-II at Chicxulub occurs as abundant euhedral crystals greater than or equal to 70 microns in size within aggregates of altered magmatic titanite. This mode of occurrence provides an excellent opportunity to investigate the crystallography and transformation kinetics of the shock-produced high-pressure polymorph using scanning electron microscopic, micro-Raman, electron backscatter diffraction (EBSD), focused ion beam (FIB), as well as transmission-EBSD and transmission electron microscopic (TEM) techniques. Here we present refined microstructural and new crystallographic results for TiO2-II at the Chicxulub crater.

Schmieder, Martin↗

NASA NTRS2019

The Magnetosphere Ionosphere Electron Precipitation Dynamics and Their Geospace Consequences During the 17 March 2013 Storm

During geomagnetic storms and substorms, the magnetosphere and ionosphere are strongly coupled by precipitating magnetospheric electrons from the Earth's plasma sheet and driven by both magnetospheric and ionospheric processes. Magnetospheric wave activity initiates electron precipitation, and the ionosphere and upper atmosphere further facilitate this process by enhancing the value of precipitated energy uxes via connection of two magnetically conjugate regions and multiple atmospheric reections. This paper focuses on the resulting electron energy uxes and afliated heightintegrated Pedersen and Hall conductances in the auroral regions produced by multiple atmospheric reections during the 17 March 2013 geomagnetic storm and their effects on the inner magnetospheric electric eld and ring current. Our study is based on the magnetically and electrically selfconsistent Rice ConvectionModelEquilibrium of the inner magnetosphere with SuperThermal Electron Transport modied electron energy uxes that take into account the electron energy interplay between the two magnetically conjugate ionospheres. SuperThermal Electron Transportmodied energy ux in the Rice ConvectionModelEquilibrium leads to a signicant difference in the global conductance pattern, ionospheric electric eld formation, Birkeland current structure, ring current energization and its energy content, subauroral polarization drifts intensications and their spatial locations, interchange instability redistribution, and overall energy interplay on the global scale.

Khazanov, George V.↗

NASA NTRS2019

Microphone Phased Array NetCDF/HDF5 Archival Files: Application Program Interface Reference

An application program interface (API) has been developed for the creation and access of structured data files generated by microphone phased arrays utilized in aeroacoustics research. Two structured binary file formats are supported, namely NetCDF (Network Common Data Form) and HDF5 (Hierarchical Data Format) files. The API consists of a library of routines callable from C, Fortran or Matlab, with native versions of the API provided for each language. The libraries are divided into categories for file handling, file definition and initialization, data writing, data recovery, and error handling. The API is intended to provide a mechanism for generating self-describing binary files for long-term archiving of raw and processed data generated by phased array systems.

Humphreys, William M., Jr.↗

NASA NTRS2019

Emergence of Simple Ion Channels by Self-Assembly of Short Peptides

As protocells transitioned from structures bound by membranes made of simple amphiphiles, such as fatty acids, to structures containing phospholipid membranes, they became nearly impermeable to charged species. Yet, the ability to transport ions across membranes was vital to regulating cellular volume, pH homeostasis, generating energy and sensing the environment. For this reason, life evolved ion channels, protein structures surrounding water-filled pores in the membrane that facilitated ion transport. In contemporary cells, ion channels are complex protein assemblies. Could the same function be carried out, even if less efficiently and selectively, by much simpler peptides at the origins of life? To answer this question, we turned to trichogen (GAIV), an 11-residue peptide that was found to permeabilize membrane, causing leakage of the vesicle content including ions. Since GAIV is synthesized non-gnomically, it represents as excellent model for the earliest, poorly optimized channels. Understanding the mechanism by which short peptides, such as GAIV, mediate ion transport across membranes provides crucial information on the emergence, structure and the mechanism of action of the earliest ion channels. In this study, we used extensive molecular dynamics (MD) simulations to investigate directly spontaneous assembly of GAIV peptide and its structural dynamics, the formation of an induced water pore across the membrane and consequently ion conduction through the membrane.

Wei, Chenyu↗

NASA NTRS2019

Solar Activity Modeling: From Subgranular Dynamical Scales to the Solar Cycles

Dynamical effects of solar magnetoconvection span a wide range spatial and temporal scales that extends from the interior to the corona and from fast turbulent motions to the global-Sun magnetic activity. To study the solar activity on short temporal scales (from minutes to hours), we use 3D radiative MHD simulations that allow us to investigate complex turbulent interactions that drive various phenomena, such as plasma eruptions, spontaneous formation of magnetic structures, funnel-like structures and magnetic loops in the corona, and others. In particular, we focus on multi-scale processes of energy exchange across the different layers, which contribute to the corona heating and eruptive dynamics, as well as interlinks between different layers of the solar interior and atmosphere. For modeling the global-scale activity we use the data assimilation approach that has demonstrated great potential for building reliable long-term forecasts of solar activity. In particular, it has been shown that the Ensemble Kalman Filter (EnKF) method applied to the Parker-Kleeorin-Ruzmakin dynamo model is capable of predicting solar activity up to one sunspot cycle ahead in time, as well as estimating the properties of the next cycle a few years before it begins. In this presentation, using the available magnetogram data, we discuss development of the methodology and forecast quality criteria (including forecast uncertainties and sources of errors). We demonstrate the influence of observational limitation on the prediction accuracy. We present the EnKF predictions of the upcoming Solar Cycle 25 based on both the sunspot number series and observed magnetic fields, and discuss the uncertainties and potential of the data assimilation approach for modeling and forecasting the solar activity.

Kitiashvili, I. N.↗

NASA NTRS2019

Solar Activity Modeling: From Subgranular Dynamical Scales to the Solar Cycles

The dynamical effects of solar magnetoconvection span a wide range spatial and temporal scales that extend from the interior to the corona and from fast turbulent motions to global magnetic activity. To study the solar activity on short temporal scales (from minutes to hours), we use 3D radiative MHD simulations that allow us to investigate complex turbulent interactions that drive various phenomena, such as plasma eruptions, spontaneous formation of magnetic structures, funnel-like structures and magnetic loops in the corona, and others. In particular, we focus on multi-scale processes of energy exchange across layers of the solar interior and atmosphere, which contribute to coronal heating and eruptive dynamics. For modeling global-scale activity, we use a data assimilation approach that has demonstrated great potential for building reliable long-term forecasts of solar activity. In particular, it has been shown that the Ensemble Kalman Filter (EnKF) method applied to the Parker-Kleeorin-Ruzmakin dynamo model is capable of predicting solar activity up to one sunspot cycle ahead in time, as well as estimating the properties of the next cycle a few years before it begins. In this presentation, using the available magnetogram data, we discuss development of the methodology and forecast quality criteria (including forecast uncertainties and sources of errors). We demonstrate the influence of observational limitations on prediction accuracy, and we present the EnKF predictions of the upcoming Solar Cycle (25) based on both the sunspot number series and observed magnetic fields and discuss the uncertainties and potential of the data assimilation approach for modeling and forecasting solar activity.

Kitiashvili, I. N.↗

NASA NTRS2019

Laminar-Turbulent Transition Upstream of the Entropy-Layer Swallowing Location in Hypersonic Boundary Layers

Numerical and experimental studies have demonstrated that modal growth of planar Mack modes is responsible for laminar-turbulent transition on sharp cones at hypersonic speeds. However, the physical mechanisms that lead to transition onset upstream of the entropy-layer swallowing location over sufficiently blunt geometries are not well understood as yet. Modal amplification is too weak or nonexistent to initiate transition at moderate-to-large bluntness values. Nonmodal analysis shows that, with increasing nose bluntness, both planar and oblique traveling disturbances that peak within the entropy layer experience appreciable energy amplification. However, because of the relatively weak signature of the nonmodal traveling disturbances within the boundary-layer region, the route to transition onset subsequent to the nonmodal growth remains unclear. Thus, nonlinear parabolized stability equations (NPSE) and direct numerical simulations (DNS) have been used to investigate the potential transition mechanisms over a 7-degree blunt cone that was tested in the AFRL Mach-6 high-Reynoldsnumber facility. Computations are performed to separately follow the nonlinear development of two classes of inflow disturbances, namely, a pair of oblique traveling waves with equal but opposite angles with respect to the mean flow direction and a planar traveling wave. Results in both cases show an excellent agreement between the NPSE and DNS predictions, establishing that the NPSE is an accurate and efficient technique for predicting the nonlinear development for these particular nonmodal traveling disturbances. Computations reveal that the oblique mode interactions lead to the generation of stationary streaks inside the boundary layer that, in turn, facilitate the growth of a subharmonic sinuous disturbance. For relatively modest amplitudes of the inflow disturbance, the oblique-mode breakdown can lead to transition at the measured location of transition onset during the experiment. On the other hand, the nonlinear development of a planar traveling wave leads to the formation of inclined structures just above the boundary-layer edge and these structures are strongly reminiscent of the transitional events observed during blunt cone experiments by using schlieren flow visualizations.

Entropy↗

NASA NTRSDate not supplied

The NASA Open Science Data Repository: Biomedical Fair Data, Analysis Tools, User Communities, Publications, and Discoveries for Deep Space Missions

Increased biomedical risks and challenges associated with deep space missions require new knowledge discovery, new health countermeasures, and development of novel ecosystems, life support, crop production, and biomedical support capabilities. To meet NASA’s Moon to Mars strategic program goals for Human and Biological Sciences, findable, accessible, interoperable, reusable (FAIR), and maximally open-access data is going to be required to enable humanity to thrive in deep space. Indeed, this cornerstone perspective on FAIR and maximally open access data was also recommended in the recent 2023-2032 Decadal Survey from the National Academies of Sciences, Engineering, and Medicine. The NASA Open Science Data Repository (OSDR) is a maximally open access and FAIR database, and meets various scientific, technical, and operational spaceflight needs. It offers public users and submitters the ability to upload, download, search, share, analyze, and visualize data across ‘omics, physiological, phenotypic, behavioral, bioimaging, video, and environmental monitoring telemetry datasets. OSDR includes NASA GeneLab, NASA Ames Life Sciences Data Archive, and the NASA Biological Institutional Scientific Collection. OSDR has >455 studies with datasets from model organisms and non-NASA human astronauts. There are ~12 datasets from the Inspiration 4 (I4) mission, spanning metagenomics, comprehensive metabolic panels, clonal hematopoiesis, spatial transcriptomics, proteomics, and cytokine panels. In the interest of data privacy, two I4 datasets have raw FASTQ and FASTA files relating to the epitranscriptome, and a new request feature is live in OSDR (with a backend review process established) which was developed based on industry norms. OSDR also recently began a collaboration with the European Space Agency (ESA) to scientifically curate and make available >200 terabytes of human and model organism space-relevant data. The OSDR submission portal is designed to ingest and curate ~25 ‘omics assay data types, and ~50 physiological-phenotypic-imaging assay data types, spanning ultrasonography, micro-computed tomography, histology, morphometric photography, rebound tonometry, gait analysis, optical coherence tomography, novel object recognition, flow cytometry, and immunohistochemistry. A suite of analysis tools are available for OSDR users including: 1) an Environmental Data Application to compare radiation, CO2, relative humidity, temperature, and other telemetry across missions and subjects, 2) the RadLab database, a collaboration between NASA, ESA, the German and Italian Space Agencies, and the Bulgarian Academy of Sciences, which compiles radiation measurements relevant to human spaceflight and provides tools for accessing and manipulating the data, and 3) a Multi-study visualization tool which enables users to look across and combine GeneLab’s omics datasets across different experiments and missions. There are ~600 volunteer OSDR Analysis Working Group (AWG) members who: 1) provide feedback on scientific standards for reuse (subject and assay metadata; processing pipelines; dataset formats and uniformed structures for machine-readability), and 2) collaborate to mine-reuse OSDR data conducting scientific analysis. OSDR has enabled 60 publications as of September 2023, many directly from AWG collaborations most notably the Cell Press package in 2020. Lastly, there are at least 15 articles which mine OSDR data part of a package of ~50 articles across Nature Portfolio with research stemming from I4, the Japan Aerospace Exploration Agency, NASA Space Biology, and the NASA Human Research Program.

space biology↗

NASA NTRSDate not supplied

Interoperable Map Services with Performance Tuning for Earth Science Data through API-Tiles and Dynamic API-Styles

NASA’s Goddard Earth Sciences Data and Information Services Center (GES DISC) provides access to a wide range of global climate data from various satellite missions and models. However, the visualization and analysis of these data can be challenging due to their large volume, complex structure, and diverse formats. This study presents the implementation of interoperable map services (API-Maps) with performance tuning using API-Tiles and dynamic API-Styles. API-Maps is a standard for defining and exposing map services through RESTful (representational state transfer) APIs (application programming interfaces). API-Tiles is a technique for generating and delivering map tiles on demand from any data source. API-Styles is a method for dynamically applying styles to map tiles based on user preferences or data attributes. The use of API-Tiles and dynamic API-Styles enhances the performance and scalability of the map services, allowing for smooth and interactive visualization of large datasets. Two types of Earth Science data sources from the NASA GES DISC are used in the experiment: regularly gridded data, such as Global Precipitation Measurement (GPM) precipitation data, and low processing level data, such as low-level data of atmospheric composite measurements from the TROPOspheric Monitoring Instrument (TROPOMI) mission. Re-gridding of swath data (low level data - e.g. Level 2) of atmospheric composites (e.g. TROPOMI products, such as nitrogen dioxide, ozone and aerosol optical depth) is applied to enable the Web-based, interoperable, tiled, and styled mapping (rendering) services of such data. The results demonstrate the effectiveness of the proposed approach in providing fast and efficient access to Earth science data through interoperable map services.

Geographic Information System↗

NASA NTRSDate not supplied

NASA Open Science Data Repository: Biomedical FAIR Data, Analysis Tools, User Communities, and Discoveries for Deep Space Missions

Increased biomedical risks and challenges associated with deep space missions require new knowledge discovery, new health countermeasures, and development of novel ecosystems, life support, crop production, and biomedical support capabilities. To meet NASA’s Moon to Mars strategic program goals for Human and Biological Sciences, findable, accessible, interoperable, reusable (FAIR), and maximally open-access data is going to be required to enable humanity to thrive in deep space. Indeed, this cornerstone perspective on FAIR and maximally open access data was also recommended in the recent 2023-2032 Decadal Survey from the National Academies of Sciences, Engineering, and Medicine. The NASA Open Science Data Repository (OSDR) is a maximally open access and FAIR database, and meets various scientific, technical, and operational spaceflight needs. It offers public users and submitters the ability to upload, download, search, share, analyze, and visualize data across ‘omics, physiological, phenotypic, behavioral, bioimaging, video, and environmental monitoring telemetry datasets. OSDR includes NASA GeneLab, NASA Ames Life Sciences Data Archive, and the NASA Biological Institutional Scientific Collection. OSDR has >455 studies with datasets from model organisms and non-NASA human astronauts. There are ~12 datasets from the Inspiration 4 (I4) mission, spanning metagenomics, comprehensive metabolic panels, clonal hematopoiesis, spatial transcriptomics, proteomics, and cytokine panels. In the interest of data privacy, two I4 datasets have raw FASTQ and FASTA files relating to the epitranscriptome, and a new request feature is live in OSDR (with a backend review process established) which was developed based on industry norms. OSDR also recently began a collaboration with the European Space Agency (ESA) to scientifically curate and make available >200 terabytes of human and model organism space-relevant data. The OSDR submission portal is designed to ingest and curate ~25 ‘omics assay data types, and ~50 physiological-phenotypic-imaging assay data types, spanning ultrasonography, micro-computed tomography, histology, morphometric photography, rebound tonometry, gait analysis, optical coherence tomography, novel object recognition, flow cytometry, and immunohistochemistry. A suite of analysis tools are available for OSDR users including: 1) an Environmental Data Application to compare radiation, CO2, relative humidity, temperature, and other telemetry across missions and subjects, 2) the RadLab database, a collaboration between NASA, ESA, the German and Italian Space Agencies, and the Bulgarian Academy of Sciences, which compiles radiation measurements relevant to human spaceflight and provides tools for accessing and manipulating the data, and 3) a Multi-study visualization tool which enables users to look across and combine GeneLab’s omics datasets across different experiments and missions. There are ~600 volunteer OSDR Analysis Working Group (AWG) members who: 1) provide feedback on scientific standards for reuse (subject and assay metadata; processing pipelines; dataset formats and uniformed structures for machine-readability), and 2) collaborate to mine-reuse OSDR data conducting scientific analysis. OSDR has enabled 60 publications as of September 2023, many directly from AWG collaborations most notably the Cell Press package in 2020. Lastly, there are at least 15 articles which mine OSDR data part of a package of ~50 articles across Nature Portfolio with research stemming from I4, the Japan Aerospace Exploration Agency, NASA Space Biology, and the NASA Human Research Program.

open access↗

DOE OSTI2021

Improving the Accessibility and Usability of Geothermal Information with Data Lakes and Data Pipelines on the Geothermal Data Repository: Preprint

The Geothermal Data Repository (GDR) provides universal access to data and information resulting from research and development activities funded by the Department of Energy (DOE). The GDR has extended this universal access to big data through integration with data lakes developed by the Open Energy Data Initiative (OEDI). Previously, large datasets such as seismic waveform or distributed acoustic sensing (DAS) data could only be accessed by institutions with high performance data storage and compute capabilities, effectively limiting the accessibility of big data to national labs, larger universities, and major corporations. Moreover, the time and resources needed to transport big data and configure them can produce additional barriers to use. Many of the standard formats used for structured data models (also known as content models) are incapable of handling big data and can introduce additional usability problems, often requiring data to be reformatted prior to use. This paper will explore how recent integrations between the GDR and the OEDI data lake have improved the accessibility and usability of geothermal data in a big way, making the data available to a broader audience, and enabling collaborative analysis and innovation across the greater geothermal industry.

access↗

DOE OSTI2021

Improving the Accessibility and Usability of Geothermal Information with Data Lakes and Data Pipelines on the Geothermal Data Repository

The Geothermal Data Repository (GDR) provides universal access to data and information resulting from research and development activities funded by the Department of Energy (DOE). The GDR has extended this universal access to big data through integration with data lakes developed by the Open Energy Data Initiative (OEDI). Previously, large datasets such as seismic waveform or distributed acoustic sensing (DAS) data could only be accessed by institutions with high performance data storage and compute capabilities, effectively limiting the accessibility of big data to national labs, larger universities, and major corporations. Moreover, the time and resources needed to transport big data and configure them can produce additional barriers to use. Many of the standard formats used for structured data models (also known as content models) are incapable of handling big data and can introduce additional usability problems, often requiring data to be reformatted prior to use. This paper will explore how recent integrations between the GDR and the OEDI data lake have improved the accessibility and usability of geothermal data in a big way, making the data available to a broader audience, and enabling collaborative analysis and innovation across the greater geothermal industry.

access↗

DOE OSTI2025

Status of the MARS code

This report describes major features of the most recent version of the MARS code as well as ongoing developments. The list of features includes various options for geometry models, a beam line builder based on MADX code, import of geometry models in GDML format, use of structured and unstructured meshes for scoring purposes, an update to the recent TENDL library for a number of projectiles at low energies (up to 250 MeV), and a recently implemented method to calculate spatial distribution of residual dose in a single computer run without an intermediate source. Examples of the code application to various projects are presented as well.

Rakhno, Igor [Fermilab] (ORCID:0000000265828058)↗

DOE OSTI2020

Phylogenetics-based identification and characterization of a superior 2,3-butanediol dehydrogenase for Zymomonas mobilis expression

Abstract Background Zymomonas mobilis has recently been shown to be capable of producing the valuable platform biochemical, 2,3-butanediol (2,3-BDO). Despite this capability, the production of high titers of 2,3-BDO is restricted by several physiological parameters. One such bottleneck involves the conversion of acetoin to 2,3-BDO, a step catalyzed by 2,3-butanediol dehydrogenase (Bdh). Several Bdh enzymes have been successfully expressed in Z. mobilis, although a highly active enzyme is yet to be identified for expression in this host. Here, we report the application of a phylogenetic approach to identify and characterize a superior Bdh, followed by validation of its structural attributes using a mutagenesis approach. Results Of the 11 distinct bdh genes that were expressed in Z. mobilis, crude extracts expressing Serratia marcescens Bdh ( Sm Bdh) were found to have the highest activity (8.89 µmol/min/mg), when compared to other Bdh enzymes (0.34–2.87 µmol/min/mg). The Sm Bdh crystal structure was determined through crystallization with cofactor (NAD + ) and substrate (acetoin) molecules bound in the active site. Active Sm Bdh was shown to be a tetramer with the active site populated by a Gln247 residue contributed by the diagonally opposite subunit. Sm Bdh showed a more extensive supporting hydrogen-bond network in comparison to the other well-studied Bdh enzymes, which enables improved substrate positioning and substrate specificity. This protein also contains a short α6 helix, which provides more efficient entry and exit of molecules from the active site, thereby contributing to enhanced substrate turnover. Extending the α6 helix to mimic the lower activity Enterobacter cloacae ( Ec Bdh) enzyme resulted in reduction of Sm Bdh function to nearly 3% of the total activity. In great contrast, reduction of the corresponding α6 helix of the Ec Bdh to mimic the Sm Bdh structure resulted in ~ 70% increase in its activity. Conclusions This study has demonstrated that Sm Bdh is superior to other Bdhs for expression in Z. mobilis for 2,3-BDO production. Sm Bdh possesses unique structural features that confer biochemical advantage to this protein. While coordinated active site formation is a unique structural characteristic of this tetrameric complex, the smaller α6 helix and extended hydrogen network contribute towards improved activity and substrate promiscuity of the enzyme.

09 BIOMASS FUELS↗