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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Cryo-EM Visualization of Intermolecular π-Electron Interactions within π-Conjugated Peptidic Supramolecular Polymers

The self-assembly of “π-peptides” – molecules with π-electron cores substituted with two or more oligopeptide chains – brings organic electronic function into biologically relevant nanomaterials. π-Peptides assemble into fibrillar nanomaterials as driven by enthalpic peptide-based hydrogen bonding networks and pi-core-based quadrupolar interactions. A large body of spectroscopic, morphological and computational studies informs on the nature of the self-assembly process and the resulting nanostructures, but detailed structural information has remained elusive. Here, inspired by the recent use of cryogenic electron microscopy (cryo-EM) to provide high-resolution structures for synthetic peptide nanomaterials, we present here the use of cryo-EM to offer ca. 3 Å resolution of π-peptide nanomaterial assemblies, visualizing for the first time the nature of the intermolecular π-core electronic interactions responsible for energy transport through these supramolecular materials.

Group theory↗
DOE OSTI2014

EM reconstruction of dual isotope PET using staggered injections and prompt gamma positron emitters

Purpose: The aim of dual isotope positron emission tomography (DIPET) is to create two separate images of two coinjected PET radiotracers. DIPET shortens the duration of the study, reduces patient discomfort, and produces perfectly coregistered images compared to the case when two radiotracers would be imaged independently (sequential PET studies). Reconstruction of data from such simultaneous acquisition of two PET radiotracers is difficult because positron decay of any isotope creates only 511 keV photons; therefore, the isotopes cannot be differentiated based on the detected energy. Methods: Recently, the authors have proposed a DIPET technique that uses a combination of radiotracer A which is a pure positron emitter (such as{sup 18}F or {sup 11}C) and radiotracer B in which positron decay is accompanied by the emission of a high-energy (HE) prompt gamma (such as {sup 38}K or {sup 60}Cu). Events that are detected as triple coincidences of HE gammas with the corresponding two 511 keV photons allow the authors to identify the lines-of-response (LORs) of isotope B. These LORs are used to separate the two intertwined distributions, using a dedicated image reconstruction algorithm. In this work the authors propose a new version of the DIPET EM-based reconstruction algorithm that allows the authors to include an additional, independent estimate of radiotracer A distribution which may be obtained if radioisotopes are administered using a staggered injections method. In this work the method is tested on simple simulations of static PET acquisitions. Results: The authors’ experiments performed using Monte-Carlo simulations with static acquisitions demonstrate that the combined method provides better results (crosstalk errors decrease by up to 50%) than the positron-gamma DIPET method or staggered injections alone. Conclusions: The authors demonstrate that the authors’ new EM algorithm which combines information from triple coincidences with prompt gammas and staggered injections improves the accuracy of DIPET reconstructions for static acquisitions so they reach almost the benchmark level calculated for perfectly separated tracers.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

Tools for the cryo-EM gold rush: going from the cryo-EM map to the atomistic model

As cryo-electron microscopy (cryo-EM) enters mainstream structural biology, the demand for fitting methods is high. Here, we review existing flexible fitting methods for cryo-EM. We discuss their importance, potential concerns and assessment strategies. We aim to give readers concrete descriptions of cryo-EM flexible fitting methods with corresponding examples.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

A Parallel EM Algorithm for Model-Based Clustering Applied to the Exploration of Large Spatio-Temporal Data

We develop a parallel EM algorithm for multivariate Gaussian mixture models and use it to perform model-based clustering of a large climate data set. Three variants of the EM algorithm are reformulated in parallel and a new variant that is faster is presented. All are implemented using the single program, multiple data (SPMD) programming model, which is able to take advantage of the combined collective memory of large distributed computer architectures to process larger data sets. Displays of the estimated mixture model rather than the data allow us to explore multivariate relationships in a way that scales to arbitrary size data. We study the performance of our methodology on simulated data and apply our methodology to a high resolution climate dataset produced by the community atmosphere model (CAM5). This article has supplementary material online.

Chen, Wei-Chen↗
DOE OSTI2021

EMS and DMS Integration of the Coordinative Real-time Sub-Transmission Volt-Var Control Tool under High DER Penetration

This paper proposes an applicable approach to deploy the Coordinative Real-time Sub-Transmission Volt-Var Control Tool (CReST-VCT), and a holistic system integration framework considering both the energy management system (EMS) and distribution system management system (DMS). This provides an architectural basis and can serve as the implementation guideline of CReST-VCT and other advanced grid support tools, to co-optimize the operation benefits of DERs and assets in both transmission and distribution networks. Potential communication protocols for different physical domains of a real application is included. Performance and security issues are also discussed, along with specific considerations for field deployment. Finally, the paper presents a viable pathway for CReST-VCT and other advanced grid support tools, which could be integrated in an open-source standardized-based platform that supports distribution utilities.

Nguyen, Quan H.↗
DOE OSTI2014

Summary of DOE-EM Funded SRNL FY14 Activities Supporting the Joint EM-NE-SC International Study of Glass Behavior Over Geologic Time Scales

The Savannah River National Laboratory (SRNL) participates in collaborative research activities with personnel from Pacific Northwest National Laboratory (PNNL), Argonne National Laboratory (ANL) and Oak Ridge National Laboratory (ORNL) involving the study of glass behavior over geologic time scales. The research areas span both modeling and experimental efforts and are funded by both DOE-EM and DOE-NE. The purpose of this memorandum is to summarize the FY14 DOE-EM funded activities performed by SRNL (HQTD1005, 2014).

36 MATERIALS SCIENCE↗
DOE OSTI2018

Sub-ångström cryo-EM structure of a prion protofibril reveals a polar clasp

The atomic structure of the infectious, protease-resistant, β-sheet-rich and fibrillar mammalian prion remains unknown. Through the cryo-EM method MicroED, we reveal the subångström- resolution structure of a protofibril formed by a wild-type segment from the β2–α2 loop of the bank vole prion protein. In this work, the structure of this protofibril reveals a stabilizing network of hydrogen bonds that link polar zippers within a sheet, producing motifs we have named ‘polar clasps’.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Cryo-EM structure of the human neutral amino acid transporter ASCT2

Human ASCT2 belongs to the SLC1 family of secondary transporters and is specific for the transport of small neutral amino acids. ASCT2 is upregulated in cancer cells and serves as the receptor for many retroviruses; hence, it has importance as a potential drug target. Here we used single-particle cryo-EM to determine a structure of the functional and unmodified human ASCT2 at 3.85-Å resolution. ASCT2 forms a homotrimeric complex in which each subunit contains a transport and a scaffold domain. Prominent extracellular extensions on the scaffold domain form the predicted docking site for retroviruses. Relative to structures of other SLC1 members, ASCT2 is in the most extreme inward-oriented state, with the transport domain largely detached from the central scaffold domain on the cytoplasmic side. In conclusion, this domain detachment may be required for substrate binding and release on the intracellular side of the membrane.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Cryo-EM structure of an extracellular Geobacter OmcE cytochrome filament reveals tetrahaem packing

Electrically conductive appendages from the anaerobic bacterium Geobacter sulfurreducens were first observed two decades ago, with genetic and biochemical data suggesting that conductive fibres were type IV pili. Recently, an extracellular conductive filament of G. sulfurreducens was found to contain polymerized c-type cytochrome OmcS subunits, not pilin subunits. Here we report that G. sulfurreducens also produces a second, thinner appendage comprised of cytochrome OmcE subunits and solve its structure using cryo-electron microscopy at ~4.3 A resolution. Although OmcE and OmcS subunits have no overall sequence or structural similarities, upon polymerization both form filaments that share a conserved haem packing arrangement in which haems are coordinated by histidines in adjacent subunits. Unlike OmcS filaments, OmcE filaments are highly glycosylated. In extracellular fractions from G. sulfurreducens, we detected type IV pili comprising PilA-N and -C chains, along with abundant B-DNA. OmcE is the second cytochrome filament to be characterized using structural and biophysical methods. Here, we propose that there is a broad class of conductive bacterial appendages with conserved haem packing (rather than sequence homology) that enable long-distance electron transport to chemicals or other microbial cells.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Novel features and GPU performance analysis for EM particle transport in the Celeritas code

Celeritas is a new computational transport code designed for high-performance simulation of high-energy physics detectors. This work describes some of its current capabilities and the design choices that enable the rapid development of efficient on-device physics. The abstractions that underpin the code design facilitate low-level performance tweaks that require no changes to the higher-level physics code. We evaluate a set of independent changes that together yield an almost 40% speedup over the original GPU code for a net performance increase of 220× for a single GPU over a single CPU running 8.4M tracks on a small demonstration physics app.

Johnson, Seth R.↗
DOE OSTI2022

Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication-transcription machinery in action

The severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) replication transcription complex (RTC) is a multi-domain protein responsible for replicating and transcribing the viral mRNA inside a human cell. Attacking RTC function with pharmaceutical compounds is a pathway to treating COVID-19. Conventional tools, e.g., cryo-electron microscopy and all-atom molecular dynamics (AAMD), do not provide sufficiently high resolution or timescale to capture important dynamics of this molecular machine. Consequently, we develop an innovative workflow that bridges the gap between these resolutions, using mesoscale fluctuating finite element analysis (FFEA) continuum simulations and a hierarchy of AI-methods that continually learn and infer features for maintaining consistency between AAMD and FFEA simulations. We leverage a multi-site distributed workflow manager to orchestrate AI, FFEA, and AAMD jobs, providing optimal resource utilization across HPC centers. Our study provides unprecedented access to study the SARS-CoV-2 RTC machinery, while providing general capability for AI-enabled multi-resolution simulations at scale.

Trifan, Anda↗
DOE OSTI2015

Barotrauma em peixes em usinas hidrelétricas: ferramentas para o estudo

The main source of electric power generation in Brazil comes from hydropower plants, nevertheless, the installed power is expected to raise 56.8%, reaching a total of 116,000 MW at the year 2020. The increase at the hydroelectric sector will be responsible for a series of fish community impacts. One of the impacts over the fish community is related to fish kills due to downstream passage through turbines or fish entrance at the draft tube from the tailrace. Usually when there is a maneuver and the turbine stops, fish get attracted and enter the draft tube and, just as the downstream passage through a turbine, when the turbine starts, a rapid decompression occurs and can cause barotrauma. When such events happen, according to Boyle’s law (P1V1=P2V2), swim bladder volume expands at the same rate that the pressure decreases, which can lead to the organ’s rupture.

barotrauma↗