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DOE OSTI2023

Evaluation of darunavir-derived HIV-1 protease inhibitors incorporating P2' amide-derivatives: Synthesis, biological evaluation and structural studies

Here, we report here the synthesis and biological evaluation of darunavir derived HIV-1 protease inhibitors and their functional effect on enzyme inhibition and antiviral activity in MT-2 cell lines. The P2' 4-amino functionality was modified to make a number of amide derivatives to interact with residues in the S2' subsite of the HIV-1 protease active site. Several compounds exhibited picomolar enzyme inhibitory and low nanomolar antiviral activity. The X-ray crystal structure of the chloroacetate derivative bound to HIV-1 protease was determined. Interestingly, the active chloroacetate group converted to the acetate functionality during X-ray exposure. The structure revealed that the P2' carboxamide functionality makes enhanced hydrogen bonding interactions with the backbone atoms in the S2'-subsite.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Optimizing CO 2 -Loaded Aqueous Amine Solutions for Higher Electrocatalytic CO 2 Reduction Activity

The activity of aqueous-based carbon dioxide reduction (CO 2 R) reactions is often limited by the solubility of CO 2 . The addition of amines can increase the total dissolved carbon in water through the formation of bicarbonate and carbamate species, which has been used to a great effect to capture CO 2 from dilute streams. Here, in this study, we explore the effect of 12 primary and secondary amines of varying Brønsted basicity, steric profile, and hydrogen-bonding capabilities on the aqueous CO 2 R to CO activity of a molecular Ni(cyclam)Cl 2 catalyst with a Hg electrode. Addition of some of the amines results in greater activity and selectivity for CO production compared to equivalent aqueous solutions without added amines. Under optimal conditions (0.4 M 3-amino-propionitrile), there is an over sevenfold increase in partial current density and greater selectivity for CO compared to equivalent conditions with no amine. Interestingly, the increase in activity did not correlate to any single property across the 12 amines. To elucidate the effect of the amine additives on catalysis, we used vapor–liquid equilibrium modeling (VLE), 13 C NMR spectroscopy, and computational analysis to determine the carbon speciation of the solutions. These results indicate that for amines without ethylalcohol functionalities, CO 2 R activity correlates with carbamate concentration, which is in turn governed by amine basicity and steric effects. However, this correlation does not persist for amines with ethylalcohol functionalities, which can form more stable carbamates through intramolecular-hydrogen bonding. These studies demonstrate that amine additives can enhance aqueous CO 2 R activity and selectivity and describe amine properties that lead to these higher performance metrics.

Amines↗

NASA NTRS1974

Tracking system analytic calibration activities for the Mariner Mars 1971 mission

This report describes the functions of the Tracking System Analytic Calibration activity for Mariner Mars 1971 (MM'71), its objectives for this and future missions, and the support provided to the MM'71 Navigation Team during operations. The support functions encompass calibration of tracking data by estimating physical parameters whose uncertainties represent limitations to navigational accuracy, and detailed analysis of the tracking data to uncover and resolve any anomalies. Separate articles treat the activities and results of producing calibrations for the various error sources: Deep Space Station Locations, timing and polar motion, charged particles, and the troposphere. Two other articles are also included dis- - cussing the effects of the media error sources on orbit determination and the merits of the smoothing technique used for DRIVID.

Facilities↗

NASA NTRS1991

Reusable rocket engine intelligent control system framework design, phase 2

Elements of an advanced functional framework for reusable rocket engine propulsion system control are presented for the Space Shuttle Main Engine (SSME) demonstration case. Functional elements of the baseline functional framework are defined in detail. The SSME failure modes are evaluated and specific failure modes identified for inclusion in the advanced functional framework diagnostic system. Active control of the SSME start transient is investigated, leading to the identification of a promising approach to mitigating start transient excursions. Key elements of the functional framework are simulated and demonstration cases are provided. Finally, the advanced function framework for control of reusable rocket engines is presented.

Nemeth, ED↗

NASA NTRS2011

NASA Water Resources Program

With increasing population pressure and water usage coupled with climate variability and change, water issues are being reported by numerous groups as the most critical environmental problems facing us in the 21st century. Competitive uses and the prevalence of river basins and aquifers that extend across boundaries engender political tensions between communities, stakeholders and countries. In addition to the numerous water availability issues, water quality related problems are seriously affecting human health and our environment. The potential crises and conflicts especially arise when water is competed among multiple uses. For example, urban areas, environmental and recreational uses, agriculture, and energy production compete for scarce resources, not only in the Western U.S. but throughout much of the U.S. and also in numerous parts of the world. Mitigating these conflicts and meeting water demands and needs requires using existing water resources more efficiently. The NASA Water Resources Program Element works to use NASA products and technology to address these critical water issues. The primary goal of the Water Resources is to facilitate application of NASA Earth science products as a routine use in integrated water resources management for the sustainable use of water. This also includes the extreme events of drought and floods and the adaptation to the impacts from climate change. NASA satellite and Earth system observations of water and related data provide a huge volume of valuable data in both near-real-time and extended back nearly 50 years about the Earth's land surface conditions such as precipitation, snow, soil moisture, water levels, land cover type, vegetation type, and health. NASA Water Resources Program works closely to use NASA and Earth science data with other U.S. government agencies, universities, and non-profit and private sector organizations both domestically and internationally. The NASA Water Resources Program organizes its projects under five functional themes. I) Streamflow and Flood Forecasting 2) Water Supply and Irrigation (includes evapotranspiration) 3) Drought 4) Water Quality 5) Climate and Water Resources. To maximize this activity NASA Water Resources Program works closely with other government agencies (e.g., the National Oceanic and Atmospheric Administration (NOAA); the U.S. Department of Agriculture (USDA); the U.S. Geological Survey (USGS); the Environmental Protection Agency (EPA), USAID, the Air Force Weather Agency (AFWA)), universities, non-profit national and international organizations, and the private sector. The NASA Water Resources program currently is funding 21 active projects under the functional themes (http://wmp.gsfc.nasa.gov & http://science.nasa.gov/earth-science/applied-sciences/).

Toll, David L.↗

DOE OSTI2025

Editorial: Structure and mechanism of microbial membrane active transporters

Membrane active transporters play essential roles in microbial physiology. They couple energy transduction to conformational changes that drive translocation of nutrients, substrates and ions, as well as molecular communication. The structure and function of microbial membrane active transporters are highly diverse. Typical examples include the primary active transporters in the ATP-binding cassette (ABC) superfamily (Thomas and Tampé, 2020; Davidson et al., 2008; Locher et al., 2002), the secondary active transporters in the Major Facilitator Superfamily (MFS) (Drew et al., 2021; Kaback and Guan, 2019), and the ligand-gated porins in the TonB-dependent transporter (TBDT) family (Klebba et al., 2021). As structural, proteogenomic, and computational methods advance, active transporters are increasingly recognized as dynamic molecular machines whose mechanisms can now be visualized and modeled with remarkable precision, building on decades of biochemical and biophysical discovery that established the foundations of this field. The transporter studies recruited in this Research Topic provide us with new insights into the field including structure-function of sugar transporters in yeast, structural prediction and classification of ABC complexes in Bacillus subtilis, Type VI Secretion System (T6SS) in Bacteroides fragilis, amino acids uptake in Escherichia coli and bacterial spore germination.

mechanism↗

DOE OSTI2020

Structure of a paramyxovirus polymerase complex reveals a unique methyltransferase-CTD conformation

Paramyxoviruses are enveloped, nonsegmented, negative-strand RNA viruses that cause a wide spectrum of human and animal diseases. The viral genome, packaged by the nucleoprotein (N), serves as a template for the polymerase complex, composed of the large protein (L) and the homo-tetrameric phosphoprotein (P). The ~250-kDa L possesses all enzymatic activities necessary for its function but requires P in vivo. Structural information is available for individual P domains from different paramyxoviruses, but how P interacts with L and how that affects the activity of L is largely unknown due to the lack of high-resolution structures of this complex in this viral family. In this study we determined the structure of the L–P complex from parainfluenza virus 5 (PIV5) at 4.3-Å resolution using cryoelectron microscopy, as well as the oligomerization domain (OD) of P at 1.4-Å resolution using X-ray crystallography. P-OD associates with the RNA-dependent RNA polymerase domain of L and protrudes away from it, while the X domain of one chain of P is bound near the L nucleotide entry site. The methyltransferase (MTase) domain and the C-terminal domain (CTD) of L adopt a unique conformation, positioning the MTase active site immediately above the poly-ribonucleotidyltransferase domain and near the likely exit site for the product RNA 5' end. Our study reveals a potential mechanism that mononegavirus polymerases may employ to switch between transcription and genome replication. This knowledge will assist in the design and development of antivirals against paramyxoviruses.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Impacts of A‐Site Composition on the Cation Dissolution‐Mediated Surface Restructuring of Layered Nickelate Oxide Electrocatalysts During Alkaline Oxygen Evolution Reaction

The oxygen evolution reaction (OER) is a key anodic counter‐reaction for electrochemical production of fuels and chemicals. It is hindered by sluggish four‐electron transfer kinetics requiring highly oxidative operating potentials to achieve commercially relevant rates. NiFeO x H y electrocatalysts are among the most promising for OER in alkaline electrolytes. The Ni(OH) 2 /NiOOH redox couple has been reported as the active phase in Ni‐based electrocatalysts; however, its activity is often hindered by deactivation arising from the formation of OER‐inactive insulating species. Limited strategies exist for mitigating this deactivation. This study aims to address this by interrogating the evolution of OER active sites as a function of precatalyst composition and structural properties using a series of layered, crystalline Ni‐based Ruddlesden–Popper (RP) oxides (A 2 NiO 4+δ ). In situ evolution of the active NiO x H y surface is probed through Ni‐site OER turnover frequency analysis, and electrochemical impedance spectroscopy coupled with scanning transmission electron microscopy. We show that the stability of layered nickelate oxide electrocatalysts is governed by the dynamic competition between cation dissolution and Ni‐site reversibility, which can be tuned through the A‐site composition of RP oxides. These findings yield insights toward engineering OER oxide precatalysts that optimize the stability of in situ‐generated OER active phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1999

The SERTS-97 Rocket Experiment on Study Activity on the Sun: Flight 36.167-GS on 1997 November 18

This paper describes mainly the 1997 version of the Solar EUV Rocket Telescope and Spectrograph (SERTS-97), a scientific experiment that operated on NASA's suborbital rocket flight 36.167-GS. Its function was to study activity on the Sun and to provide a cross calibration for the CDS instrument on the SOHO satellite. The experiment was designed, built, and tested by the Solar Physics Branch of the Laboratory for Astronomy and Solar Physics at the Goddard Space Flight Center (GSFC). Other essential sections of the rocket were built under the management of the Sounding Rockets Program Office. These sections include the electronics, timers, IGN despin, the SPARCS pointing controls, the S-19 flight course correction section, the rocket motors, the telemetry, ORSA, and OGIVE.

Swartz, Marvin↗

NASA NTRS2001

Stimulus-response incompatibility activates cortex proximate to three eye fields

We used functional magnetic resonance imaging (fMRI) to investigate cortical activation during the performance of three oculomotor tasks that impose increasing levels of cognitive demand. (1) In a visually guided saccade (VGS) task, subjects made saccades to flashed targets. (2) In a compatible task, subjects made leftward and rightward saccades in response to foveal presentation of the uppercase words "LEFT" or "RIGHT." (3) In a mixed task, subjects made rightward saccades in response to the lowercase word "left" and leftward saccades in response to the lowercase word "right" on incompatible trials (60%). The remaining 40% of trials required compatible responses to uppercase words. The VGS and compatible tasks, when compared to fixation, activated the three cortical eye fields: the supplementary eye field (SEF), the frontal eye field (FEF), and the parietal eye field (PEF). The mixed task, when compared to the compatible task, activated three additional cortical regions proximate to the three eye fields: (1) rostral to the SEF in medial frontal cortex; (2) rostral to the FEF in dorsolateral prefrontal cortex (DLPFC); (3) rostral and lateral to the PEF in posterior parietal cortex. These areas may contribute to the suppression of prepotent responses and in holding novel visuomotor associations in working memory. Copyright 2001 Academic Press.

NASA Discipline Neuroscience↗

NASA NTRS1977

Determination of overcharge protection

Nylon separator degradation was examined as a function of temperature. Electrochemically active uncharged excess negative (overcharge protection)was measured by charging a cell venting it until it became fully charged, and continuing to overcharge the vent gas. The gas was analyzed as a function of time. The amount of hydrogen evolved was examined, and the cell voltage was observed as the oxygen and/or hydrogen evolved from the cell.

Scott, W. R.↗

NASA NTRS1992

Quantifying reflectance anisotropy of photosynthetically active radiation in grasslands

Quantifying the vegetative surface's reflectance anisotropy was an important part of the First ISLSCP Field Experiment, as its major objectives focused on retrieval of surface parameters from satellite-derived reflectances. The explicit remote measurements for approximating the bidirectional reflectance distribution function (BRDF) of photosynthetically active radiation had not been previously undertaken. In this paper the proper expression of reflectance for BRDFs for retrieval of canopy parameters is assessed.

Middleton, Elizabeth M.↗

DOE OSTI2020

Insights into the Interaction of Redox Active Organic Molecules and Solvents with the Pristine and Defective Graphene Surfaces from Density Functional Theory

A systematic study is reported on the interaction of two representative redox active organic molecules and two solvent molecules with pristine and defective graphene surfaces as a model of an electrode surface of a redox flow battery (RFB). The redox active molecules include a catholyte, 2,5-di-tert-butyl-1,4-dimethoxybenzene (DDB), and an anolyte molecule, benzothiadiazole (BTZ), and the solvent molecules include acetonitrile (MeCN) and ethylene carbonate (EC). The graphene defects investigated include a single vacancy, double vacancy, zigzag step edge, and armchair step edge. Computations suggest that the interactions of all molecules with a pristine graphene surface are relatively weak (0.2 to 0.8 eV) and dominated by van der Waals effects; therefore, these molecules are chemically stable upon interacting with pristine nondefective graphene. The BTZ, DDB, MeCN, and EC molecules interact strongly (1.5 to 5.5 eV) with the single vacancy and zigzag step edges of graphene that leads to the possible decomposition of the molecules with strength of interaction in the order of MeCN > BTZ > DDB > EC and MeCN > EC > BTZ > DDB, respectively. Calculations show that the BTZ, DDB, MeCN, and EC molecules interact less strongly (0.2 to 1.4 eV) to the double vacancy and armchair step edge than to the single vacancy and zigzag step edge. The binding energies of the molecules were significantly reduced when interacting with the passivated defects, suggesting that the passivation of the defects could help prevent unwanted chemical interactions between the neutral molecules and the electrode surface. In all organic RFBs, one of the crucial bottlenecks is the stability of the constituent molecules with the electrode material, and this study provides insights into the chemical interaction of selected candidate species with a model carbon electrode.

Howard, Jason D.↗

DOE OSTI2021

Sustainable Oxide Electrocatalyst for Hydrogen- and Oxygen-Evolution Reactions

In this work, an electrocatalyst for water splitting based on earth-abundant metals is reported. This perovskite-oxide catalyst, CaSrFe 0.75 Co 0.75 Mn 0.5 O 6-δ (CSFCM), is examined using both experimental and computational methods. It demonstrates a combination of properties, which include (a) very high activity for the oxygen-evolution reaction with an overpotential of eta = 0.19 V at 10 mA/cm 2 , (b) high stability over 1000 cycles of catalysis, (c) the ability to catalyze the hydrogen-evolution reaction effectively in both acidic and basic conditions, and (d) catalytic activity as a single-phase bulk material without the need for any additional processing, multicomponent composite preparation, or nanofabrication. Therefore, the catalytic activity of CSFCM is intrinsic, making it a good benchmark compound for future studies of electrocatalytic parameters. This work also highlights the impact of systematic structural design on electrocatalytic activity. Results from density functional theory calculations indicate that in addition to an optimal e g occupancy of similar to 1, an additional descriptor, i.e., maximizing the number of free e g carriers, correlates with the electrocatalytic activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Transient work function gating: A new photoemission regime

We present the theoretical basis for a new photoemission regime, transient work function gating (TWFG), which temporally and energetically gates photoemission and produces near-threshold photoelectrons with thermally limited emittance, percent-level quantum efficiency, and control over temporal coherence. The technique consists of actively gating the work function of a generalized photocathode using a non-ionizing long-wavelength optical field to produce an adiabatic modulation of the carrier density at their surface. We examine TWFG as a means to circumvent the long-standing trade-off between low emittance and high quantum efficiency, untethered to particle source or photocathode specifics. TWFG promises new opportunities in photoemission physics for next generation electron and accelerator-based x-ray photon sources.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

CPT2 downregulation triggers stemness and oxaliplatin resistance in colorectal cancer via activating the ROS/Wnt/β-catenin-induced glycolytic metabolism

Highlights: • CPT2 was downregulated in CRC. • CPT2 suppressed the proliferation and glycolytic metabolism in CRC cells. • CPT2 inhibited cancer stem cell properties and oxaliplatin resistance in CRC. • CPT2 attenuated CRC tumor growth and enhanced oxaliplatin sensitivity in vivo. • CPT2 functioned via suppressing ROS/Wnt/β-catenin pathway in CRC. Carnitine palmitoyltransferase 2 (CPT2) has been demonstrated to act as a tumor promotor or suppressor in different types of cancers. However, little is known about the effect of CPT2 on colorectal cancer (CRC). In the present study, we analyzed CPT2 expression in CRC tissues and cells. CPT2 was overexpressed in CRC cell lines (SW480 and RKO), and its effects and molecular mechanism on the proliferation, glycolysis, stemness, and oxaliplatin sensitivity were investigated. The xenograft experiment was used to confirm the influence of CPT2 on CRC tumorigenesis in vivo. We found that CPT2 expression was significantly downregulated in CRC patients, and its lower expression was associated with the poor prognosis, large tumor size, advanced TNM stage, and poor histological grade differentiation of patients. Upregulation of CPT2 significantly inhibited the proliferation, glycolytic metabolism, cancer stem cell properties, and oxaliplatin resistance in CRC cells. Also, the increase of CPT2 inhibited tumorigenesis, stemness and glycolysis, while enhanced oxaliplatin sensitivity in mouse models. Mechanistically, CPT2 functioned via suppressing the activation of Wnt/β-catenin pathway through repressing ROS production. In conclusion, our results demonstrated that CPT2 was decreased in CRC, and CPT2 downregulation could trigger stemness and oxaliplatin resistance in CRC via activating the ROS/Wnt/β-catenin-induced glycolytic metabolism. This study indicates that CPT2 is a potential therapeutic target for CRC.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1988

Expert system for on-board satellite scheduling and control

An Expert System is described which Rockwell Satellite and Space Electronics Division (S&SED) is developing to dynamically schedule the allocation of on-board satellite resources and activities. This expert system is the Satellite Controller. The resources to be scheduled include power, propellant and recording tape. The activities controlled include scheduling satellite functions such as sensor checkout and operation. The scheduling of these resources and activities is presently a labor intensive and time consuming ground operations task. Developing a schedule requires extensive knowledge of the system and subsystems operations, operational constraints, and satellite design and configuration. This scheduling process requires highly trained experts anywhere from several hours to several weeks to accomplish. The process is done through brute force, that is examining cryptic mnemonic data off line to interpret the health and status of the satellite. Then schedules are formulated either as the result of practical operator experience or heuristics - that is rules of thumb. Orbital operations must become more productive in the future to reduce life cycle costs and decrease dependence on ground control. This reduction is required to increase autonomy and survivability of future systems. The design of future satellites require that the scheduling function be transferred from ground to on board systems.

Barry, John M.↗

NASA NTRS1991

Description of real-time Ada software implementation of a power system monitor for the Space Station Freedom PMAD DC testbed

The authors describe the Ada language software developed to perform the electrical power system monitoring functions for the NASA Lewis Research Center's Power Management and Distribution (PMAD) DC testbed. The results of the effort to implement this monitor are presented. The PMAD DC testbed is a reduced-scale prototype of the electric power system to be used in Space Station Freedom. The power is controlled by smart switches known as power control components (or switchgear). The power control components are currently coordinated by five Compaq 386/20e computers connected through an 802.4 local area network. The power system monitor algorithm comprises several functions, including periodic data acquisition, data smoothing, system performance analysis, and status reporting. Data are collected from the switchgear sensors every 100 ms, then passed through a 2-Hz digital filter. System performance analysis includes power interruption and overcurrent detection. The system monitor required a hardware timer interrupt to activate the data acquisition function. The execution time of the code was optimized by using an assembly language routine. The routine allows direct vectoring of the processor to Ada language procedures that perform periodic control activities.

Ludwig, Kimberly↗