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NASA NTRS2017

Time and Measurement Days

Questions in data analysis involving the concepts of time and measurement are often pushed into the background or reserved for a philosophical discussion. Some examples are: a) Is causality a consequence of the laws of physics, or can the arrow of time be reversed? b) Can we determine the arrow of time of an event? c) Do we need the continuum hypothesis for the underlying function in any measurement process? d) Can we say anything about the analyticity of the underlying process of an event? e) Would it be valid to model a non-analytical process as function of time? f) What are the implications of all these questions for classical Fourier techniques? However, in the age of big data gathered either from space missions supplying ultra-precise long time series, or e.g. LIGO data from the ground, the moment to bring these questions to the foreground seems arrived. The limitations of our understanding of some fundamental processes is emphasized by the lack of solution for problems open for more than 2 decades, such as the non-detection of solar g-modes, or the modal identification of main sequence stellar pulsators like delta Scuti stars. Flicker noise or 1/f noise, for example, attributed in solar-like stars to granulation, is analyzed mostly only to apply noise reduction techniques, neither considering the classical problem of 1/f noise that was introduced a 100 years ago, nor taking into account ergodic or non-ergodic solutions that make inapplicable spectral analysis techniques in practice. This topic was discussed by Nicholas W. Watkins during the ITISE meeting held in Granada in 2016. There he presented preliminary results of his research on Mandelbrot's related work. We reproduce here his quotation of Mandelbrot (1999) "There is a sharp contrast between a highly anomalous ("non-white") noise that proceeds in ordinary clock time and a noise whose principal anomaly is that it is restricted to fractal time", suggesting a connection with the above proposed topics that could be phrased as the following additional questions:a) Is self-organized criticality (SOC) frequent in astrophysical phenomena? b) Could all fractals in nature be considered stochastic? c) Could we establish mathematical/physical relationships between chaotic and fractal behaviors in time series? d) Could the differences between fractals and chaos in terms of analyticity be used to understand the residuals of the fitting of stellar light curves? In this meeting we would like to approximate these problems from a holistic and multidisciplinary perspective, taking into account not only technical issues but also the deeper implications. In particular the concept of connectivity (introduced in Pascual-Granado et al. A&A, 2015) could be used to implement, within the framework of ARMA processes, an "arrow of time" (see attached document), and so studying the possible implications in the concept of time as envisaged by Watkins.

data analysis↗

DOE OSTI2026

Identification and denoising of radio signals from cosmic-ray air showers using convolutional neural networks

Radio pulses generated by cosmic-ray air showers can be used to reconstruct key properties like the energy and depth of the electromagnetic component of cosmic-ray air showers. Radio detection threshold, influenced by natural and anthropogenic radio background, can be reduced through various techniques. In this work, we demonstrate that convolutional neural networks (CNNs) are an effective way to lower the threshold. We developed two CNNs: a classifier to distinguish radio signal waveforms from background noise and a denoiser to clean contaminated radio signals. Following the training and testing phases, we applied the networks to air-shower data triggered by scintillation detectors of the prototype station for the enhancement of IceTop, IceCube’s surface array at the South Pole. Over a four-month period, we identified 554 cosmic-ray events in coincidence with IceTop, approximately five times more compared to a reference method based on a cut on the signal-to-noise ratio. Comparisons with IceTop measurements of the same air showers confirmed that the CNNs reliably identified cosmic-ray radio pulses and outperformed the reference method. Additionally, we find that CNNs reduce the false-positive rate of air-shower candidates and effectively denoise radio waveforms, thereby improving the accuracy of the power and arrival time reconstruction of radio pulses.

Abbasi, R↗

DOE OSTI2023

Identification and reconstruction of low-energy electrons in the ProtoDUNE-SP detector

Measurements of electrons from 𝜈𝑒 interactions are crucial for the Deep Underground Neutrino Experiment (DUNE) neutrino oscillation program, as well as searches for physics beyond the standard model, supernova neutrino detection, and solar neutrino measurements. This article describes the selection and reconstruction of low-energy (Michel) electrons in the ProtoDUNE-SP detector. ProtoDUNE-SP is one of the prototypes for the DUNE far detector, built and operated at CERN as a charged particle test beam experiment. A sample of low-energy electrons produced by the decay of cosmic muons is selected with a purity of 95%. This sample is used to calibrate the low-energy electron energy scale with two techniques. An electron energy calibration based on a cosmic ray muon sample uses calibration constants derived from measured and simulated cosmic ray muon events. Another calibration technique makes use of the theoretically well-understood Michel electron energy spectrum to convert reconstructed charge to electron energy. In addition, the effects of detector response to low-energy electron energy scale and its resolution including readout electronics threshold effects are quantified. Finally, the relation between the theoretical and reconstructed low-energy electron energy spectra is derived, and the energy resolution is characterized. The low-energy electron selection presented here accounts for about 75% of the total electron deposited energy. After the addition of lost energy using a Monte Carlo simulation, the energy resolution improves from about 40% to 25% at 50 MeV. These results are used to validate the expected capabilities of the DUNE far detector to reconstruct low-energy electrons.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Configuration and performance of the ATLAS b -jet triggers in Run 2

Several improvements to the ATLAS triggers used to identify jets containing b-hadrons (b-jets) were implemented for data-taking during Run 2 of the Large Hadron Collider from 2016 to 2018. These changes include reconfiguring the b-jet trigger software to improve primary-vertex finding and allow more stable running in conditions with high pile-up, and the implementation of the functionality needed to run sophisticated taggers used by the offline reconstruction in an online environment. These improvements yielded an order of magnitude better light-flavour jet rejection for the same b-jet identification efficiency compared to the performance in Run 1 (2011–2012). The efficiency to identify b-jets in the trigger, and the conditional efficiency for b-jets that satisfy offline b-tagging requirements to pass the trigger are also measured. Correction factors are derived to calibrate the b-tagging efficiency in simulation to match that observed in data. The associated systematic uncertainties are substantially smaller than in previous measurements. In addition, b-jet triggers were operated for the first time during heavy-ion data-taking, using dedicated triggers that were developed to identify semileptonic b-hadron decays by selecting events with geometrically overlapping muons and jets.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

The Modeled Performance of the ORNL Matched Filter Detector for Seismic Signatures of Multi-Axle Tractor Trailers

The MINOS program seeks methods to passively monitor the transfer of special materials, which are reproducible and quantitatively defensible. To date, we have demonstrated that short-period seismometers deployed near vehicle tracks can detect and monitor signatures of multi-axle tractor trailers impacting small road obstacles as means to detect and identify some transfer activities. In this report, we model the seismic velocity signal output from a tractor-trailer impacting a small obstacle (a template waveform) to parameterize a matched filter that identifies signals with similar shapes buried in noise, and that indicate repeating events (target waveforms). We then use this model to perform thousands of synthetic experiments, in which we apply our detector to identify noisy waveforms output from a similarly modeled vehicle data set; we process all data in the same manner as we process real data collected from the Oak Ridge National Laboratory (ORNL) seismic network. Our experiments, while limited, reveal that the matched filter shows a high discrimination capability, and at very low SNR values (at visibility thresholds). This means that template waveforms can match target waveforms that are sourced by models that share the same vehicle speed (target vehicles), and have a low probability of mis-identification. In particular, a matched filter designed to detect a five-axle tractor-trailer will reliably identify that target vehicle down to an SNR of 11.25 dB, and within ±0.1 km/hr, while successfully screening target vehicles with three axles.

42 ENGINEERING↗

DOE OSTI2022

The R -process Alliance: A Nearly Complete R -process Abundance Template Derived from Ultraviolet Spectroscopy of the R -process-enhanced Metal-poor Star HD 222925 *

We present a nearly complete rapid neutron-capture process (r-process) chemical inventory of the metal-poor ([Fe/H] = -1.46 ± 0.10) r-process-enhanced ([Eu/Fe] = +1.32 ± 0.08) halo star HD 222925. This abundance set is the most complete for any object beyond the solar system, with a total of 63 metals detected and seven with upper limits. It comprises 42 elements from 31 ≤ Z ≤ 90, including elements rarely detected in r-process-enhanced stars, such as Ga, Ge, As, Se, Cd, In, Sn, Sb, Te, W, Re, Os, Ir, Pt, and Au. We derive these abundances from an analysis of 404 absorption lines in ultraviolet spectra collected using the Space Telescope Imaging Spectrograph on the Hubble Space Telescope and previously analyzed optical spectra. A series of appendices discusses the atomic data and quality of fits for these lines. The r-process elements from Ba to Pb, including all elements at the third r-process peak, exhibit remarkable agreement with the solar r-process residuals, with a standard deviation of the differences of only 0.08 dex (17%). In contrast, deviations among the lighter elements from Ga to Te span nearly 1.4 dex, and they show distinct trends from Ga to Se, Nb through Cd, and In through Te. The r-process contribution to Ga, Ge, and As is small, and Se is the lightest element whose production is dominated by the r-process. The lanthanide fraction, log X La = -1.39 ± 0.09, is typical for r-process-enhanced stars and higher than that of the kilonova from the GW170817 neutron-star merger event. We advocate adopting this pattern as an alternative to the solar r-process-element residuals when confronting future theoretical models of heavy-element nucleosynthesis with observations.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRSDate not supplied

Development of the Suited Injury Modes and Effects Analysis for Identification of Top Injury Risks in Lunar Missions and Training

A new Exploration Extravehicular Activity Suit (xEVAS) is being designed to replace the current Extravehicular Mobility Unit (EMU) for the National Aeronautics and Space Administration’s (NASA’s) Artemis program to return astronauts to the lunar surface. This new suit will allow for increased range of motion compared the current EMU and Apollo era suits and will have additional features that will enhance the health and safety of exploration. With the design of lunar missions and the xEVAS progressing, it is important to consider possible injuries and injury mechanisms that could occur in the suit. To address these concerns, the suited Injury Modes and Effects Analysis (IMEA) was developed to outline suited injury scenarios and rank them based on risk score. The IMEA documents possible scenarios and underlying mechanisms of injury while wearing an extravehicular activity (EVA) suit. Tasks during lunar surface EVA as well as training events to prepare for lunar missions were considered as history has shown that more suit injuries occur during training than in flight. Each scenario is ranked with a consequence and likelihood scoring based on our current understanding of the suit and Artemis design reference missions to identify high-risk cases that will drive further work in suited injury. Injuries, mechanisms of injury, and mitigation strategies are evaluated within each scenario. The Suited Injury Summit was held on January 5, 2022, to vet the IMEA with external experts. This was an all-day virtual meeting with the suited injury team, ergonomists, suit engineers, safety engineers, the flight operations directorate, flight doctors, astronauts, astronaut strength, conditioning, and rehabilitation specialists (ASCRS), and external subject matter experts (SMEs). External SMEs consisted of surgeons with varying specialties. The intent of this meeting was to walk through the top injury risks identified in the analysis, identify any gaps that were not captured, and discuss mitigations. With participation from all groups, countless lessons-learned came from the Summit meeting. Using the lessons-learned and discussion from the Summit, the top 10 risks have been identified: neutral buoyancy laboratory training, hand/glove injuries, poor suit fit, field training, specific EVA tasks/design of task, boots/ankle injuries, falls from heights, background radiation, repetitive contact, and ambulation/long-distance ambulation. Mitigation steps have also been determined for each of the top risks. The IMEA and documentation of top risks is a living document. Yearly meetings are planned to update the analysis and reevaluate top risks and mitigations. The IMEA is being used to drive work in suited injury, and this work will continue to evolve with IMEA and lunar mission updates.

Teresa Reiber↗

NASA NTRSDate not supplied

Development of the Suited Injury Modes and Effects Analysis for Identification of Top Injury Risks in Lunar Missions and Training

Tessa Reiber↗

DOE OSTI2021

Hybridization History and Repetitive Element Content in the Genome of a Homoploid Hybrid, Yucca gloriosa (Asparagaceae)

Hybridization in plants results in phenotypic and genotypic perturbations that can have dramatic effects on hybrid physiology, ecology, and overall fitness. Hybridization can also perturb epigenetic control of transposable elements, resulting in their proliferation. Understanding the mechanisms that maintain genomic integrity after hybridization is often confounded by changes in ploidy that occur in hybrid plant species. Homoploid hybrid species, which have no change in chromosome number relative to their parents, offer an opportunity to study the genomic consequences of hybridization in the absence of change in ploidy. Yucca gloriosa (Asparagaceae) is a young homoploid hybrid species, resulting from a cross between Yucca aloifolia and Yucca filamentosa. Previous analyses of ~11 kb of the chloroplast genome and nuclear-encoded microsatellites implicated a single Y. aloifolia genotype as the maternal parent of Y. gloriosa. Using whole genome resequencing, we assembled chloroplast genomes from 41 accessions of all three species to re-assess the hybrid origins of Y. gloriosa. We further used re-sequencing data to annotate transposon abundance in the three species and mRNA-seq to analyze transcription of transposons. The chloroplast phylogeny and haplotype analysis suggest multiple hybridization events contributing to the origin of Y. gloriosa, with both parental species acting as the maternal donor. Transposon abundance at the superfamily level was significantly different between the three species; the hybrid was frequently intermediate to the parental species in TE superfamily abundance or appeared more similar to one or the other parent. In only one case—Copia LTR transposons—did Y. gloriosa have a significantly higher abundance relative to either parent. Expression patterns across the three species showed little increased transcriptional activity of transposons, suggesting that either no transposon release occurred in Y. gloriosa upon hybridization, or that any transposons that were activated via hybridization were rapidly silenced. The identification and quantification of transposon families paired with expression evidence paves the way for additional work seeking to link epigenetics with the important trait variation seen in this homoploid hybrid system.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Observational Study of the Thermodynamics and Morphological Characteristics of a Midlatitude Continental Cold Pool Event

Abstract Convectively generated cold pools are important to the Earth system as they exert strong controls on deep convective-storm initiation, intensity, and life cycle. Despite their importance, efforts to introduce such cold pool controls into weather and climate models lack guidance and/or physical constraints from cold pool observations. This work presents a detailed, purely observational analysis of a cold pool event that took place on 23–24 May 2011 in north-central Oklahoma. The characteristics of the cold pool, and the spatiotemporal evolution of the hydrometeors and dynamics in the proximity of the cold pool, are studied with high-resolution observations. The unprecedented dataset used in this work to study cold pool characteristics includes an enhanced network of surface weather stations, a high-temporal-frequency sounding array, and the NEXRAD and Atmospheric Radiation Measurement (ARM) Southern Great Plains radar networks. The potential use of NEXRAD surveillance scans to estimate height and propagation speed of the leading edge of the cold pool (LECP) is presented in this work. Manual identification and tracking of the LECP from NEXRAD imagery shows a spatial and temporal heterogeneity of the LECP properties. Surprisingly, over its detected life cycle, the LECP speed remains almost constant, even though the strength of the cold pool diminishes in time and its height varies. Radar analysis shows that pulses of graupel and hail within downdrafts in the convective system generating the cold pool appeared to be related to temporary increases in the LECP height.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2018

Columbus IFHX Ammonia Leak Analysis

After the Columbus Moderate Temperature Loop (MTL) InterFace Heat eXchanger (IFHX) low temperature event of GMT 345-2013, NASA investigated relevant transient scenarios involving IFHX rupture after water freezing and subsequent thawing. NASA recommended development of a Fault Detection Isolation and Recovery (FDIR) plan that would, in the event of a heat exchanger freeze event, close the Water On/Off Valves (WOOVs) to isolate the heat exchanger and prevent ammonia from the external flow loops from spreading into the cabin. NASA performed a preliminary simplified analysis for the reference case of IFHX rupture, but for a deeper understanding TAS developed detailed SINDA-FLUINT models of the Columbus ITCS that were built and run through the SINAPS GUI. This allowed simulation of the ammonia leakage physics including the variation of environmental parameters, thus providing more accurate and specific input to the FDIR under development. The result was finalization of the IFHX WOOVs closure sequence and wait times to contain the ammonia propagation to Columbus and allow identification of the leaking IFHX. In addition, the analysis results provided reference pressure profiles to be used on console and by the Engineering as support for the telemetry data assessment in case of failure.This paper gives an overview on the issue and focuses on the analytical aspects of the multiphase fluid dynamics involved.

Tilloca, A.↗

NASA NTRS1982

Identification of a precambrian rift through Missouri by digital image processing of geophysical and geological data

A newly discovered feature in the midcontinent - a gravity low that begins at a break in the midcontinent gravity high in SE Nebraska, extends across Missouri in a NW-SE direction, and intersects the Mississippi Valley graben to form the Pascola arch - is discussed. The anomaly varies from 120 to 160 km in width, extends approximately 700 km, and is best expressed in southern Missouri, where it has a Bouguer amplitude of about -34 mGal. It is noted that the magnitude of the anomaly cannot be explained on the basis of a thickened section of Paleozoic sedimentary rock. The gravity data and the sparse seismic refraction data for the region are found to be consistent with an increased crustal thickness beneath the gravity low. It is thought that the gravity anomaly is probably the present expression of a failed arm of a rifting event, perhaps one associated with the spreading that led to or preceded formation of the granite and rhyolite terrain of southern Missouri.

Guinness, E. A.↗

DOE OSTI2023

Locating the Source of Forced Oscillations in Transmission Power Grids

A forced oscillation event in power grids refers to a state where malfunctioning or abnormally operating equipment causes persisting periodic disturbances in the system. While power grids are designed to damp most perturbations during standard operations, some of them can excite normal modes of the system and cause significant energy transfers across the system, creating large oscillations thousands of miles away from the source. Localization of the source of such disturbances remains an outstanding challenge due to a limited knowledge of the system parameters outside of the zone of responsibility of system operators. Here, we propose a new method for locating the source of forced oscillations that addresses this challenge by performing a simultaneous dynamic model identification using a principled maximum likelihood approach. We illustrate the validity of the algorithm on a variety of examples where forcing leads to resonance conditions in the system dynamics. Our results establish that an accurate knowledge of system parameters is not required for a successful inference of the source and frequency of a forced oscillation. We anticipate that our method will find a broader application in general dynamical systems that can be well described by their linearized dynamics over short periods of time.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Expediting DECam Multimessenger Counterpart Searches with Convolutional Neural Networks

Searches for counterparts to multimessenger events with optical imagers use difference imaging to detect new transient sources. However, even with existing artifact-detection algorithms, this process simultaneously returns several classes of false positives: false detections from poor-quality image subtractions, false detections from low signal-to-noise images, and detections of preexisting variable sources. Currently, human visual inspection to remove the false positives is a central part of multimessenger follow-up observations, but when next generation gravitational wave and neutrino detectors come online and increase the rate of multimessenger events, the visual inspection process will be prohibitively expensive. We approach this problem with two convolutional neural networks operating on the difference imaging outputs. The first network focuses on removing false detections and demonstrates an accuracy of 92% on our data set. The second network focuses on sorting all real detections by the probability of being a transient source within a host galaxy and distinguishes between various classes of images that previously required additional human inspection. We find the number of images requiring human inspection will decrease by a factor of 1.5 using our approach alone and a factor of 3.6 using our approach in combination with existing algorithms, facilitating rapid multimessenger counterpart identification by the astronomical community.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2019

On the Coronal Mass Ejection Detection Rate during Solar Cycles 23 and 24

The Solar and Heliospheric Observatory (SOHO) mission's white light coronagraphs have observed more than25,000 coronal mass ejections (CMEs) from 1996 January to the end of 2015 July. This period of time covers almost two solar cycles (23 and 24). The basic attributes of CMEs, reported in the SOHO/Large Angle and Spectrometric Coronagraph (LASCO) catalog, during these solar cycles were statistically analyzed. The question of the CME detection rate and its connection to the solar cycles was considered in detail. Based on the properties and detection rate, CMEs can be divided into two categories: regular and specific events. The regular events are pronounced and follow the pattern of sunspot number. On the other hand, the special events are poorer and more correlated with the general conditions of heliosphere and corona. Nevertheless, both groups of CMEs are the result of the same physical phenomenon, viz. release of magnetic energy from closed field regions. It was demonstrated that the enhanced CME rate, since the solar cycle 23 polar-field reversal, is due to a significant decrease of total(magnetic and plasma) heliospheric pressure as well as the changed magnetic pattern of solar corona. CMEs expel free magnetic energy and helicity from the Sun; therefore, they are related to complex solar magnetic field structure. It is also worth emphasizing that the CMEs listed in the SOHO/LASCO catalog are real ejections (not false identification). Their detection rate reflects the global evolution of the magnetic field on the Sun, and not only changes in the magnetic structures associated with sunspots.

Michalek, Grzegorz↗

DOE OSTI2025

SURVEILLANCE DETECTION FOR TRANSPORTATION OPERATIONS PERSONNEL TO PREVENT HIJACKING, THEFT, SABOTAGE, AND MALICIOUS SECURITY EVENTS DURING TRANSPORTING NUCLEAR MATERIAL

The secure transportation of high-consequence materials, including nuclear and radiological assets, is a critical global priority in the face of escalating terrorism, security threats, and violent protests targeting these operations. Effective surveillance detection—the ability to identify, assess, and respond to potential threats across a continuum of scenarios—is paramount in addressing these challenges. This paper outlines a phased, multi-tiered training program designed to strengthen the surveillance detection capabilities of organizations responsible for nuclear material transport. The proposed training program adopts a progressive approach, gradually increasing in technical complexity to provide participants with comprehensive knowledge and tools for implementing robust security strategies. It targets a wide spectrum of stakeholders, including competent authorities, regulators, inspectors, shippers, carriers, law enforcement, and emergency response personnel, equipping them to plan, evaluate, and safeguard nuclear material transportation effectively. Each phase of the program emphasizes distinct elements of the surveillance detection continuum and transport security, focusing on critical topics such as threat identification, adversary task timelines, protective methodologies, and attack mitigation strategies. The training framework is anchored in technical exchanges and scenario-driven courses that reflect real-world complexities and challenges. By addressing the surveillance detection continuum comprehensively—from early threat assessment to active countermeasures—the program reinforces global efforts to secure nuclear assets. It aligns with international security objectives and fosters a strong security culture within participating organizations, ensuring personnel are prepared to counter potential threats and maintain the safe, secure movement of these materials. Ultimately, this initiative aims to enhance preparedness, security, and response capabilities, supporting the global mission to safeguard high-consequence materials against evolving threats.

Zineddin, Dr. Z. [ORNL] (ORCID:0009000848740725)↗

NASA NTRS2010

A Historic View of Solar Coronal Mass Ejections (CMEs)

We present a historic overview of CME observations, ending with concepts for future measurement capabilities. One of the first detections of what we now call a CME was provided by instrumentation on OSO-7 and reported by Tousey (1973); but the phrase "corona) mass ejection" was coined after the Skylab/ATM coronagraph detected dozens of the transients over its nine month observing run (e.g., Munro et al., 1979). Pre-discovery identification of likely CMEs were then reported in historic eclipse photographs and drawings (e.g., Eddy, 1974; Cliver, 1989). Multi-year observations followed with groundbased MLSO MK3/4 coronagraph (1980-present), and spacebased missions: Solwind (1979-1985), SMM (1980-1989), SOHO LASCO/EIT (1996-present), SMEI (2003-present), and STEREO SECCHI (2006-present). The Spartan 201 coronagraph flew in space multiple times. The influential Gosling (1993) "solar flare myth" manuscript identified CMEs as the cause of the most severe geomagnetic storms, thus cementing their importance in Sun-Earth connection studies. A new window into CMEs was opened with the launch of SOHO in 1995 when the UVCS spectrometer began returning plasma diagnostics of a significant number of events (e.g., Ciaravella et al., 2006). What about the future for CME research? Statistical properties of the UVCS CME observations are forthcoming; the STEREO mission should continue to return views of CMEs from unique vantage points; and the recent launch of SDO should provide new insights into the small spatial scale dynamics of activity associated with CMEs. Several new observing techniques have been demonstrated at total eclipses, and inclusion on spacebased platforms in the future could also prove valuable for understanding CMEs. A common element of several recent proposals is to image the white-light corona with extremely high spatial resolution. The momentary glimpses of the corona during total solar eclipses have shown fine structure that is not captured by global models, and dynamics of these structured elements may be important to resolve the question of CME initiation.

SaintCyr, Orville C.↗

DOE OSTI2022

Data Science-Driven Analysis of Substrate-Permissive Diketopiperazine Reverse Prenyltransferase NotF: Applications in Protein Engineering and Cascade Biocatalytic Synthesis of (-)-Eurotiumin A

Prenyltransfer is an early-stage carbon-hydrogen bond (C-H) functionalization prevalent in the biosynthesis of a diverse array of biologically active bacterial, fungal, plant, and metazoan diketopiperazine (DKP) alkaloids. Toward the development of a unified strategy for biocatalytic construction of prenylated DKP indole alkaloids, we sought to identify and characterize a substrate-permissive C2 reverse prenyltransferase (PT). As the first tailoring event within the biosynthesis of cytotoxic notoamide metabolites, PT NotF catalyzes C2 reverse prenyltransfer of brevianamide F. Solving a crystal structure of NotF (in complex with native substrate and prenyl donor mimic dimethylallyl S-thiolodiphosphate (DMSPP)) revealed a large, solvent-exposed active site, intimating NotF may possess a significantly broad substrate scope. To assess the substrate selectivity of NotF, we synthesized a panel of 30 sterically and electronically differentiated tryptophanyl DKPs, the majority of which were selectively prenylated by NotF in synthetically useful conversions (2 to > 99%). Quantitative representation of this substrate library and development of a descriptive statistical model provided insight into the molecular origins of NotF's substrate promiscuity. This approach enabled the identification of key substrate descriptors (electrophilicity, size, and flexibility) that govern the rate of NotF-catalyzed prenyltransfer, and the development of an "induced fit docking (IFD)-guided" engineering strategy for improved turnover of our largest substrates. We further demonstrated the utility of NotF in tandem with oxidative cyclization using flavin monooxygenase, BvnB. This one-pot, in vitro biocatalytic cascade enabled the first chemoenzymatic synthesis of the marine fungal natural product, (-)-eurotiumin A, in three steps and 60% overall yield.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗