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At least 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Raptor

Raptor is an efficient Python-based tool for predicting the formation and morphology of stochastic lack of fusion defects in metal AM processes. A major obstacle for the qualification and certification of additively manufactured parts in critical applications continues to be performance variability caused in part by porosity-related defects. High-fidelity process models that could predict these defect features are currently too computationally expensive for component-level analysis. To address this, Raptor employs a high-performance geometric method to model the dynamic melt pool rather than relying on computationally intensive thermal fluid dynamics. This allows Raptor to rapidly identify regions of unmelted material that correspond to lack of fusion pores. The efficiency of this approach significantly reduces the time and resources needed for generating 3D defect predictions, which enables users to conduct large-scale parameter studies and evaluate how process variations affect part quality. The framework offers operational flexibility; users can execute simulations through a simple command line interface or integrate core functions as a library within larger computational workflows. Simulation outputs include 3D porosity maps for visualization and tools for quantitative morphological analysis. These results are suitable for direct comparison with experimental characterization data from methods such as X-ray computed tomography and can be used for statistical process optimization.

Subraveti, Vamsi [Vanderbilt Univ., Nashville, TN ↗
NASA NTRS2021

Three-dimensional estimation of deciduous forest canopy structure and leaf area using multi-directional, leaf-on and leaf-off airborne lidar data

Airborne laser scanning (ALS) has been widely used to map gap probability and leaf area index (LAI) distribution at plot and landscape scales. As an indirect measurement, most ALS methods to estimate LAI combine waveform or point density information with supporting field measurements such as the leaf angle distribution, gap probability, or direct LAI measures. The development of a more independent estimation approach would facilitate more widespread use of existing ALS data to investigate patterns of forest structure and build realistic 3-D vegetation scenes to simulate remote sensing imagery and energy balance. Here, we develop a data processing workflow (named PVlad) using ALS point cloud apparent reflectance to estimate LAI and voxel-based leaf area density (LAD), aiming to reduce the need for associated field measurements such as the gap probability. The adaptation of the path volume (PV) concept derived from apparent reflectance integrates information from multi-directional ALS pulses, and quantifies the percentage exploration of each voxel for classification and occlusion correction, such that rigorous volumetric sampling approaches can be developed to derive LAI and LAD. The PVlad workflow was applied to discrete-return lidar data (Riegl VQ480i) acquired by NASA Goddard's LiDAR, Hyperspectral and Thermal Imager (G-LiHT) Airborne Imager during leaf-on (summer) and leaf-off (spring) conditions at the Smithsonian Environmental Research Center (SERC). The estimates of LAI and LAD captured structural differences between mature, logged, and intermediate-aged stands over eight deciduous forest plots. The derived LAI values were compared to field litter collection measurements, and the derived LAD vertical distribution was compared to the output of the VoxLAD model using terrestrial laser scan (TLS) field survey data. Using voxel sizes ranging from 0.5 m to 5 m, overall LAI estimation showed linear fitting coefficient bias and for 1 and 2 m voxel sizes, and vertical LAD distribution showed strong correlation with and for 0.5 and 1m voxel sizes. For every forest stand, upper-canopy LAD had a low variance for voxel sizes of ≤ . Application of PVlad to the G-LiHT and other similar ALS data archives enables the development of fine-resolution LAI map products, including voxelization of LAD for ecosystem science and radiative transfer simulations of remote sensing imagery or surface energy balance.

Tiangang Yin↗
NASA NTRS2023

Simulation of a Single Rotor and a Quadrotor Hovering in Full and Partial Ground Effect

With the development of urban air mobility, the safety of multirotor vehicle operations in proximity to vertiports must be assessed. This paper examines high-fidelity blade-resolved OVERFLOW simulations and medium-fidelity vortex particle–mesh simulations that capture the aerodynamics of a rotorcraft in full and partial ground effect. Results obtained with each CFD method are compared to verify the consistency of the models introduced in the latter, which include an immersed lifting line for the blade aerodynamics and various boundary conditions to account for solid surfaces such as ground and walls. Satisfactory agreement is obtained for the blade loads and rotorwash velocity profiles in the case of a single rotor, except for small discrepancies at the blade tip. Finally, a quadrotor air taxi is simulated to quantify the load imbalance when the vehicle hovers above a rooftop edge. The combined use of high- and medium-fidelity methods is envisioned to accelerate the workflow when a large number of configurations need to be tested.

HEC↗
DOE OSTI2022

Observational process data analytics using causal inference

Voluminous process data are available with the paradigm shift toward smart manufacturing. However, most historical data are observational, containing noncausal correlations due to confounders and mediators. Estimating causal effects from observational data remains a bottleneck in leveraging them for active applications such as optimization and control. Further, this work aims to introduce a causal modeling framework for analyzing observational process data and extracting quantitative causal information. We demonstrate a real-world application in steel manufacturing where causal inference is used to analyze observational production data and improve the steelmaking process. Additionally, we propose a novel formulation for identifying critical process parameters from observational data, where causal inference is combined with variance-based methods to estimate corresponding risks of interventions to the manufacturing system. The proposed methods are compared with statistical ones to illustrate that causally interpreting statistical correlation leads to problematic results, while the provided workflow generates satisfactory strategies for process improvement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Machine learning the metastable phase diagram of covalently bonded carbon

Abstract Conventional phase diagram generation involves experimentation to provide an initial estimate of the set of thermodynamically accessible phases and their boundaries, followed by use of phenomenological models to interpolate between the available experimental data points and extrapolate to experimentally inaccessible regions. Such an approach, combined with high throughput first-principles calculations and data-mining techniques, has led to exhaustive thermodynamic databases (e.g. compatible with the CALPHAD method), albeit focused on the reduced set of phases observed at distinct thermodynamic equilibria. In contrast, materials during their synthesis, operation, or processing, may not reach their thermodynamic equilibrium state but, instead, remain trapped in a local (metastable) free energy minimum, which may exhibit desirable properties. Here, we introduce an automated workflow that integrates first-principles physics and atomistic simulations with machine learning (ML), and high-performance computing to allow rapid exploration of the metastable phases to construct “metastable” phase diagrams for materials far-from-equilibrium. Using carbon as a prototypical system, we demonstrate automated metastable phase diagram construction to map hundreds of metastable states ranging from near equilibrium to far-from-equilibrium (400 meV/atom). We incorporate the free energy calculations into a neural-network-based learning of the equations of state that allows for efficient construction of metastable phase diagrams. We use the metastable phase diagram and identify domains of relative stability and synthesizability of metastable materials. High temperature high pressure experiments using a diamond anvil cell on graphite sample coupled with high-resolution transmission electron microscopy (HRTEM) confirm our metastable phase predictions. In particular, we identify the previously ambiguous structure of n -diamond as a cubic-analog of diaphite-like lonsdaelite phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Identifying Climate Patterns Using Clustering Autoencoder Techniques

Abstract The complexity of growing spatiotemporal resolution of climate simulations produces a variety of climate patterns under different projection scenarios. This paper proposes a new data-driven climate classification workflow via an unsupervised deep learning technique that can dimensionally reduce the vast volume of spatiotemporal numerical climate projection data into a compact representation. We aim to identify distinct zones that capture multiple climate variables as well as their future changes under different climate change scenarios. Our approach leverages convolutional autoencoders combined with k -means clustering (standard autoencoder) and online clustering based on the Sinkhorn–Knopp algorithm (clustering autoencoder) across the conterminous United States (CONUS) to capture unique climate patterns in a data-driven fashion from the Geophysical Fluid Dynamics Laboratory Earth System Model with GOLD component (GFDL-ESM2G). The developed approach compresses 70 years of GFDL-ESM2G simulation at 0.125° spatial resolution across the CONUS under multiple warming scenarios to a lower-dimensional space by a factor of 660 000 and then tested on 150 years of GFDL-ESM2G simulation data. The results show that five climate clusters capture physically reasonable and spatially stable climatological patterns matched to known climate classes defined by human experts. Results also show that using a clustering autoencoder can reduce the computational time for clustering by up to 9.2 times when compared to using a standard autoencoder. Our five unique climate patterns resulting from the deep learning–based clustering of the lower-dimensional space thereby enable us to provide insights on hydrometeorology and its spatial heterogeneity across the conterminous United States immediately without downloading large climate datasets. Significance Statement This paper presents a data-driven climate classification approach using unsupervised deep learning to dimensionally reduce climate model outputs and to identify distinct climate regions for their future changes. Our approach compresses climate information for 70 years of Geophysical Fluid Dynamics Laboratory Earth System Model data across the conterminous United States (CONUS) at 0.125° spatial resolution. The results reveal that five climate clusters capture reasonable and stable climatological patterns matched to known climate patterns. The embedded clustering process in deep learning provides ×9.2 times faster execution than the k -means clustering technique. These results give us insight about climate spatial patterns and heterogeneity of hydrological patterns across the conterminous United States without downloading large climate datasets.

Kurihana, Takuya↗
NASA NTRS2023

A Community Convention for Ecological Forecasting: Output Files and Metadata Version 1.0

This paper summarizes the open community conventions developed by the Ecological Forecasting Initiative (EFI) for the common formatting and archiving of ecological forecasts and the metadata associated with these forecasts. Such open standards are intended to promote interoperability and facilitate forecast communication, distribution, validation, and synthesis. For output files, we first describe the convention conceptually in terms of global attributes, forecast dimensions, forecasted variables, and ancillary indicator variables. We then illustrate the application of this convention to the two file formats that are currently preferred by the EFI, netCDF (network common data form), and comma-separated values (CSV), but note that the convention is extensible to future formats. For metadata, EFI's convention identifies a subset of conventional metadata variables that are required (e.g., temporal resolution and output variables) but focuses on developing a framework for storing information about forecast uncertainty propagation, data assimilation, and model complexity, which aims to facilitate cross-forecast synthesis. The initial application of this convention expands upon the Ecological Metadata Language (EML), a commonly used metadata standard in ecology. To facilitate community adoption, we also provide a Github repository containing a metadata validator tool and several vignettes in R and Python on how to both write and read in the EFI standard. Lastly, we provide guidance on forecast archiving, making an important distinction between short-term dissemination and long-term forecast archiving, while also touching on the archiving of code and workflows. Overall, the EFI convention is a living document that can continue to evolve over time through an open community process.

Michael C. Dietze↗
DOE OSTI2020

Development of Control System Functional Capabilities within the IES Plug-and-Play Simulation Environment

The concept of an Integrated Energy System (IES) is meant to combine different energy technologies in synergistic ways to achieve a more secure and economical energy supply. The RAVEN-based HYBRID framework is used to find the optimal installed capacity and the optimal economical dispatch of each component of the IES. A new RAVEN (Risk Analysis Virtual ENvironment) plugin for grid and capacity optimization (HERON) has been developed for optimizing the production variables of the IES given the demand profile. Currently, only the limits that affect the production variables and their corresponding time rates of change are considered (explicit constraints). However, other variables are additionally subject to constraints, but the associated limits are not accounted for (implicit constraints). In particular, for the power dispatch problem, the optimization algorithm takes into account the limits on the electrical power output and the corresponding hourly power variations but does not consider other constraints on process variables whose response effects the service life of the IES. This report describes a scheme that allows accounting for implicit constraints without increasing the size of the optimization problem. The Reference Governor (RG) algorithm is traditionally used for enforcing state and control constraints by modifying the set-point trajectories supplied to the feedback regulators. In our application, the RG is coupled within an iterative loop with the HERON-power dispatcher to generate optimal trajectories that ensure the operational constraints are met. A data-driven procedure to derive a representation of the dynamics of the controlled system was developed. First, the variables that represented the state of the system are selected (PCA-based approach), and then state-space representation matrices are derived from the collected measurements (DMDc algorithm). A preliminary version of the developed workflow based on Linear Time Invariant matrices was assessed by adopting a two-unit test case. More sophisticated versions of this workflow foreseeing the on-line derivation of system matrices will be deployed in FY 2021. Finally, a “plug-and-play” library of controllers and state observers was developed in Dymola. Some aspects of the current configuration of the IES unit components, e.g., the encapsulation of the control schemes into dedicated blocks, are consistent with the “plug-and-play” philosophy. Other features, e.g., the system buses collecting the input and the output variables, are not. For this reason, once listed and described the limits of the current configuration, necessary modifications to the plant model interface are presented. As a test-case, the interfaces of the SES model in the RAVEN-based HYBRID framework were reworked accordingly, and two different control schemes were applied to the same plant model.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

The ParFlow Sandtank: An interactive educational tool making invisible groundwater visible

Physical aquifer models are a highly effective teaching tool for hydrology education, however they come with inherent limitations that include the high cost to purchase, the static configuration of the model materials, the time required to visualize hydrogeological phenomena, and the effort to reset and clean them over time. To address these and other limitations, we have developed an interactive computer simulation of a physical aquifer model called the ParFlow Sandtank. In this gamified interface, users run the simulation using a familiar web-app like interface with sliders and buttons while learning real hydrologic concepts. Our user interface allows participants to dive into the world of hydrology, understanding assumptions about model parameters such as hydraulic conductivity, making decisions about inputs to groundwater aquifer systems such as pumping rates, visualizing outputs such as stream flow, transport, and saturation, and exploring various factors that impact real environmental systems such as climate change. The ParFlow Sandtank has already been used in a variety of educational settings with more than 9,000 users per year, and we feel this emerging educational tool can be used broadly in educational environments and can be scaled-up to provide greater accessibility for students and educators. Here we present the capabilities and workflow of the ParFlow Sandtank, two use cases, and additional tools and custom templates that have been developed to support and enhance the reach of the ParFlow Sandtank.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2019

2018 NISAR Applications Workshop: Wetlands; Workshop Report

Wetland ecosystems are a critical part of our natural environment, providing socioeconomic benefits to human communities and habitats to a rich diversity of plant and animal life. Socioeconomic benefits include improved water quality, flood control, foods, shoreline stabilization, groundwater recharge, and recreational opportunities. Wetlands also have a major role as carbon sinks and sources through processes that are influenced by the duration and timing of soil saturation and inundation. Thus, carbon and water cycle models must take into account wetland extent and seasonal patterns of wetland inundation. The joint NASA, US Geological Survey (USGS) and Fish and Wildlife Service (FWS) workshop focused on advancing wetland applications of the spaceborne NASA-ISRO Synthetic Aperture Radar (SAR) mission (NISAR), a jointly developed satellite between NASA and the Indian Space Research Organisation (ISRO) expected for launch early 2022. Participants from 15 national and international organizations --including US Federal Agencies, nonprofits, academics, and the private sector-- had been identified as key-players in facilitating integration of Earth Observations into decision support workflows. Discussions were held over two and a half days to convey the knowledge and measurement needs of the wetlands community and discuss the delivery of relevant geospatial products that could be derived from NISAR data. While the community typically characterizes wetlands by their hydrological process, vegetation and soil types, a central defining characteristic is that a wetland is a land area inundated or saturated in the rootzone for at least 2 weeks of the average vegetation growing season.

FWS↗
DOE OSTI2022

Sequence Modulates Polypeptoid Hydration Water Structure and Dynamics

We use molecular dynamics simulations to investigate the effect of polypeptoid sequence on the structure and dynamics of its hydration waters. Polypeptoids provide an excellent platform to study small-molecule hydration in disordered polymers, as they can be precisely synthesized with a variety of sidechain chemistries. We examine water behavior near a set of peptoid oligomers in which the number and placement of nonpolar versus polar sidechains are systematically varied. To do this, we leverage a new computational workflow enabling accurate sampling of polypeptoid conformations. We find that the hydration waters are less dense, are more tetrahedral, and have slower dynamics compared to bulk water. The magnitude of these shifts increases with the number of nonpolar groups. Here, we also find that shifts in the water structure and dynamics are strongly correlated, suggesting that experimental insight into the dynamics of hydration water obtained by Overhauser dynamic nuclear polarization (ODNP) also contains information about water structural properties. We then demonstrate the ability of ODNP to probe site-specific dynamics of hydration water near these model peptoid systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

IRIS-MASH: Efficient Multi-device Asynchronous Multi-Stream Heterogeneous Computing

In the rapidly evolving field of high-performance computing (HPC), effectively leveraging heterogeneous devices through asynchronous task programming is paramount. This paper presents a robust asynchronous task programming model tailored for a multi-device, multi-stream execution environment that incorporates a diverse array of heterogeneous computing units, including GPUs from various vendors and other accelerators. Current state-of-the-art task programming models provide methodologies to support asynchronous task executions, but they typically handle homogeneous devices using native programming languages, while support for heterogeneous devices is limited to frameworks like OpenCL. This gap presents significant challenges in abstracting heterogeneous devices to harness their true asynchronous capabilities effectively using their native programming languages. By implementing asynchronous task execution, our model significantly boosts the performance of tiled algorithm task graphs through overlapping data transfers with computation and enabling the simultaneous execution of multiple kernels. We integrate this approach into a heterogeneous Intelligent Runtime System (IRIS) and assess its performance using a suite of tiled algorithm benchmarks from the heterogeneous math kernels library (MatRIS) based on IRIS. Experimental results demonstrate a performance improvement ranging from 1.6 × to 2 × over IRIS without asynchronous support, and a notable 22% performance enhancement compared to established runtime systems such as StarPU and PaRSEC. This approach significantly improves computation efficiency of HPC workflows and provides a solid base for future exploration and development in the area of asynchronous task programming in heterogeneous systems.

Miniskar, Narasinga Rao [ORNL] (ORCID:000000018259↗
NASA NTRS2019

Verification of Unstructured Grid Adaptation Components

Adaptive unstructured grid techniques have made limited impact on production analysis workflows where the control of discretization error is critical to obtaining reliable simulation results. Recent progress has matured a number of independent implementations of flow solvers, error estimation methods, and anisotropic grid adaptation mechanics. Known differences and previously unknown differences in grid adaptation components and their integrated processes are identified here for study. Unstructured grid adaptation tools are verified using analytic functions and the Code Comparison Principle. Three analytic functions with different smoothness properties are adapted to show the impact of smoothness on implementation differences. A scalar advection-diffusion problem with an analytic solution that models a boundary layer is adapted to test individual grid adaptation components. Laminar flow over a delta wing and turbulent flow over an ONERA M6 wing are verified with multiple, independent grid adaptation procedures to show consistent convergence to fine-grid forces and a moment. The scalar problems illustrate known differences in a grid adaptation component implementation and a previously unknown interaction between components. The wing adaptation cases in the current study document a clear improvement to existing grid adaptation procedures. The stage is set for the infusion of verified grid adaptation into production fluid flow simulations.

Park, Michael A.↗
NASA NTRS2019

Verification of Unstructured Grid Adaptation Components

Adaptive unstructured grid techniques have made limited impact on production analysis workflows where the control of discretization error is critical to obtaining reliable simulation results. Recent progress has matured a number of independent implementations of flow solvers, error estimation methods, and anisotropic grid adaptation mechanics. Known differences and previously unknown differences in grid adaptation components and their integrated processes are identified here for study. Unstructured grid adaptation tools are verified using analytic functions and the Code Comparison Principle. Three analytic functions with different smoothness properties are adapted to show the impact of smoothness on implementation differences. A scalar advection-diffusion problem with an analytic solution that models a boundary layer is adapted to test individual grid adaptation components. The scalar problems illustrate known differences in a grid adaptation component implementation and a previously unknown interaction between components. Laminar flow over a delta wing is verified with multiple, independent grid adaptation procedures to show consistent convergence to fine-grid forces and pitching moment.

Park, Michael A.↗
NASA NTRSDate not supplied

NASA GeneLab: Open Science for Life in Space

NASA’s GeneLab helps scientists understand how the fundamental building blocks of life – DNA, RNA, proteins, and metabolites – change from exposure to the space environment including microgravity and cosmic radiation exposure. GeneLab does so by providing fully coordinated epigenomics, genomics, transcriptomics, proteomics, and metabolomics data (collectively known as omics data) alongside essential metadata describing each spaceflight and space-relevant experiment. The open-access GeneLab repository currently consists of over 300 omics datasets generated by biological experiments, involving various model organisms, that are relevant to spaceflight. In order to maximize the intelligibility of these data, particularly for users with limited bioinformatics knowledge, GeneLab has started processing and analyzing these datasets to generate differential gene expression data and identify biological and physiological pathways that are dysregulated as a result of spaceflight. To aide GeneLab’s efforts to harmonize and democratize space-relevant omics data, over 130 scientists have joined one of four GeneLab Analysis Working Groups (Animal AWG, Plant AWG, Microbe AWG, Multi-Omics AWG) and together helped develop and adopted standard data analysis workflows for all data types available in GeneLab. Currently, the GeneLab Data System includes a data repository with federated search capability, an online controlled-access toolshed powered by "Galaxy" for users to process data with vetted standard workflows, a workspace for data sharing, a data submission portal, and the ability to browse and visualize transcriptomics processed data. The user interface was designed to be accessible to a broad variety of users, including high school and college students who can use it to learn about omics data analysis and space biology. The visualization portal enhances GeneLab’s ability to democratize omics data by removing the need for bioinformatics expertise to interpret transcriptomics data hosted on GeneLab. This presentation will provide an over-view of NASA’s GeneLab including how to navigate the GeneLab Data System and will conclude by providing resources for opportunities to work with GeneLab and NASA at large.

Amanda M Saravia-Butler↗
DOE OSTI2025

Strategy to safely enable X-ray computed tomography examination of highly radioactive tristructural isotropic nuclear fuel

Nondestructive post-irradiation examination of nuclear fuels and materials is useful in collecting data to inform commercial licensing of new nuclear concepts. This work details the planning, shielding design, and workflow of an X-ray computed tomography examination of an irradiated AGR-5/6/7 fuel compact with a dose rate of 1318 R/hr on contact from both β and ɤ-ray radiation with 120 R/hr of the dose rate coming exclusively from ɤ-rays. Post-irradiation examination of highly radioactive samples can help reduce the timeframe from conceptualization of novel nuclear concepts to their commercial implementation as not only is less time spent waiting for experiments to decay away to acceptable levels for examinations, but data from these experiments can more quickly inform model efforts and subsequent experiments. While this work represents the hottest radiological sample that has been openly transported and examined at Idaho National Laboratory’s Irradiated Materials Characterization Laboratory to date, it is anticipated that this work and its lessons learned will facilitate future examinations of similar or even more radioactive specimens.

42 - ENGINEERING↗
DOE OSTI2025

Multi-scale computational screening and mechanistic insights of cyclic amines as solvents for improved lignocellulosic biomass processing

A computational screening workflow for the efficient deconstruction of cellulose, lignin and hemicellulose fractions of lignocellulosic biomass using cyclic amines as solvents. Lignocellulosic biomass is a promising feedstock for production of affordable fuels and chemicals from renewable resources. Effective solubilization and subsequent deconstruction of its cellulose, hemicellulose, and lignin fractions is essential for the viability of future biorefineries. This study used quantum chemistry-based equilibrium thermodynamics methods to evaluate the potential of 650 cyclic amines to solubilize cellulose, hemicellulose, and lignin. The activity coefficients of solvent - biopolymer interactions were predicted using the COSMO-RS (COnductor-like Screening MOdel for Real Solvents) method and used to identify cyclic amines that can efficiently dissolve and extract selective fractions of biopolymers during biomass pretreatment. Among the 650 cyclic amines, 1-piperazineethanmaine was predicted to be an effective solvent for extracting all three polymers and was experimentally shown to achieve the highest lignin removal (97.1%). Non-covalent interaction, reduced density gradient and quantum chemical calculations were performed to elucidate the dissolution mechanism of lignin, cellulose and hemicellulose and gain further molecular level insights into the interactions between the cyclic amines and biomass polymers that promote efficient solubilization and extraction. These analyses indicated that 1-piperazineethanmaine and 1-methylimidazole make noncovalent van der Waals, electrostatic interactions and hydrogen bonding with lignin, leading to enhanced lignin removal, while the strong intramolecular hydrogen bonding interactions in cellulose and hemicellulose result in weaker solvent-biopolymer interactions. Overall, the computational approach provided an efficient method for identifying cyclic amines tailored for optimal biomass pretreatment and resulted in the identification of a potential new class of solvents for effective biomass pretreatment.

Kumar, Nikhil↗
DOE OSTI2021

Regioselectivity mechanism of the Thunbergia alata Δ 6 -16:0-acyl carrier protein desaturase

Plant plastidial acyl–acyl carrier protein (ACP) desaturases are a soluble class of diiron-containing enzymes that are distinct from the diiron-containing integral membrane desaturases found in plants and other organisms. The archetype of this class is the stearoyl-ACP desaturase which converts stearoyl-ACP into oleoyl (18:1Δ 9 cis )-ACP. Several variants expressing distinct regioselectivity have been described including a Δ 6 -16:0-ACP desaturase from black-eyed Susan vine ( Thunbergia alata ). We solved a crystal structure of the T. alata desaturase at 2.05 Å resolution. Using molecular dynamics (MD) simulations, we identified a low-energy complex between 16:0-ACP and the desaturase that would position C6 and C7 of the acyl chain adjacent to the diiron active site. The model complex was used to identify mutant variants that could convert the T. alata Δ 6 desaturase to Δ 9 regioselectivity. Additional modeling between ACP and the mutant variants confirmed the predicted regioselectivity. Furthermore, to validate the in-silico predictions, we synthesized two variants of the T. alata desaturase and analyzed their reaction products using gas chromatography-coupled mass spectrometry. Assay results confirmed that mutants designed to convert T. alata Δ 6 to Δ 9 selectivity exhibited the predicted changes. In complementary experiments, variants of the castor desaturase designed to convert Δ 9 to Δ 6 selectivity lost some of their Δ9 desaturation ability and gained the ability to desaturate at the Δ 6 position. The computational workflow for revealing the mechanistic understanding of regioselectivity presented herein lays a foundation for designing acyl-ACP desaturases with novel selectivities to increase the diversity of monoenes available for bioproduct applications.

59 BASIC BIOLOGICAL SCIENCES↗