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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

Peptides at Membrane Surfaces and their Role in the Origin of Life

All ancestors of contemporary cells (protocells) had to transport ions and organic matter across membranous walls, capture and utilize energy and transduce environmental signals. In modern organisms, all these functions are preformed by membrane proteins. We make the parsimonious assumption that in the protobiological milieu the same functions were carried out by their simple analogs - peptides. This, however, required that simple peptides could self-organize into ordered, functional structures. In a series of detailed, molecular-level computer simulations we demonstrated how this is possible. One example is the peptide (LSLLLSL)3 which forms a trameric bundle capable of transporting protons across membranes. Another example is the transmembrane pore of the influenza M2 protein. This aggregate of four identical alpha-helices, each built of 25 amino acids, forms an efficient and selective voltage-gated proton channel. Our simulations explain the gating mechanism in this channel. The channel can be re-engineered into a simple proton pump.

Pohorille, Andrew↗
NASA NTRS2002

Peptides at Membrane Surfaces and their Role in Prebiotic Evolution

Protocells had to transport ions and organic matter across membranes separating the interior of the cell from the environment, capture and utilize energy and transduce environmental signals. In a series of detailed, molecular-level computer simulations we show how these peptides in contact with membranes can acquire ordered structures and functions. We have investigated the stability of a simple alpha-helical peptide containing Leucine (L) and Serine (S) of the form (LSLLLSL)3 in a model membrane system. The parallel in-plane state is the most stable configuration. The transmembrane state is metastable, and about 15 kcal/mol is required to insert the peptide into the membrane. We investigated dimes of both (LSLLLSL)3 and glycophorin A, and show how the free energy of helix association can, at least partially, offset the free energy of insertion. We have also investigated the transmembrane pore of the influenza M2 protein. This aggregate of four identical alpha-helices, each built of 25 amino acids, forms an efficient and selective voltage-gated proton channel. Our simulations explain the gating mechanism, which can involve strands of hydrogen-bonded water through the pore or proton transfer through tautomerization of protein residues. The channel can be re-engineered to act as a simple proton pump.

Pohorille, Andrew↗
DOE OSTI2022

Molecular determinants of pH sensing in the proton-activated chloride channel

In response to acidic pH, the widely expressed proton-activated chloride (PAC) channel opens and conducts anions across cellular membranes. By doing so, PAC plays an important role in both cellular physiology (endosome acidification) and diseases associated with tissue acidosis (acid-induced cell death). Despite the available structural information, how proton binding in the extracellular domain (ECD) leads to PAC channel opening remains largely unknown. Here, through comprehensive mutagenesis and electrophysiological studies, we identified several critical titratable residues, including two histidine residues (H130 and H131) and an aspartic acid residue (D269) at the distal end of the ECD, together with the previously characterized H98 at the transmembrane domain–ECD interface, as potential pH sensors for human PAC. Mutations of these residues resulted in significant changes in pH sensitivity. Some combined mutants also exhibited large basal PAC channel activities at neutral pH. By combining molecular dynamics simulations with structural and functional analysis, we further found that the β12 strand at the intersubunit interface and the associated “joint region” connecting the upper and lower ECDs allosterically regulate the proton-dependent PAC activation. Our studies suggest a distinct pH-sensing and gating mechanism of this new family of ion channels sensitive to acidic environment.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Hierarchical Bayesian Thermonuclear Rate for the 7 Be(n,p) 7 Li Big Bang Nucleosynthesis Reaction

Big Bang nucleosynthesis provides the earliest probe of standard model physics, at a time when the universe was less than 1000 seconds old. It determines the abundances of the lightest nuclides, which give rise to the subsequent history of the visible matter in the universe. This work derives new 7 Be(n,p) 7 Li thermonuclear reaction rates based on all available experimental information. This reaction sensitively impacts the primordial abundances of 7 Be and 7 Li during big bang nucleosynthesis. We critically evaluate all available data and disregard experimental results that are questionable. For the nuclear model, we adopt an incoherent sum of single-level, two-channel, R -matrix approximation expressions, which are implemented into a hierarchical Bayesian model, to analyze the remaining six data sets we deem most reliable. In the fitting of the data, we consistently model all known sources of uncertainty, including discrepant absolute normalizations of different data sets, and also take the variation of the neutron and proton channel radii into account, hence providing less biased estimates of the 7 Be(n,p) 7 Li thermonuclear rates. From the resulting posteriors, we extract R -matrix parameters ($E_r, γ^2_n, γ^2_p$) and derive excitation energies and partial and total widths. Our fit is sensitive to the contributions of the first three levels above the neutron threshold. Reaction rates were computed by integrating 10,000 samples of the reduced cross section. Our 7 Be(n,p) 7 Li thermonuclear rates have uncertainties between 1.5% and 2.0% at temperatures of ≤1 GK. Finally, we compare our rates to previous results and find that the 7 Be(n,p) 7 Li rates most commonly used in big bang simulations have uncertainties that are too optimistic.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Evolutionary diversity of proton and water channels on the oxidizing side of photosystem II and their relevance to function

One of the reasons for the high efficiency and selectivity of biological catalysts arise from their ability to control the pathways of substrates and products using protein channels, and by modulating the transport in the channels using the interaction with the protein residues and the water/hydrogen-bonding network. Here, this process is clearly demonstrated in Photosystem II (PS II), where its light-driven water oxidation reaction catalyzed by the Mn 4 CaO 5 cluster occurs deep inside the protein complex and thus requires the transport of two water molecules to and four protons from the metal center to the bulk water. Based on the recent advances in structural studies of PS II from X-ray crystallography and cryo-electron microscopy, in this review we compare the channels that have been proposed to facilitate this mass transport in cyanobacteria, red and green algae, diatoms, and higher plants. The three major channels (O1, O4, and Cl1 channels) are present in all species investigated; however, some differences exist in the reported structures that arise from the different composition and arrangement of membrane extrinsic subunits between the species. Among the three channels, the Cl1 channel, including the proton gate, is the most conserved among all photosynthetic species. We also found at least one branch for the O1 channel in all organisms, extending all the way from Ca/O1 via the ‘water wheel’ to the lumen. However, the extending path after the water wheel varies between most species. The O4 channel is, like the Cl1 channel, highly conserved among all species while having different orientations at the end of the path near the bulk. The comparison suggests that the previously proposed functionality of the channels in T. vestitus (Ibrahim et al., Proc Natl Acad Sci USA 117:12624–12635, 2020; Hussein et al., Nat Commun 12:6531, 2021) is conserved through the species, i.e. the O1-like channel is used for substrate water intake, and the tighter Cl1 and O4 channels for proton release. The comparison does not eliminate the potential role of O4 channel as a water intake channel. However, the highly ordered hydrogen-bonded water wire connected to the Mn 4 CaO 5 cluster via the O4 may strongly suggest that it functions in proton release, especially during the S 0 → S 1 transition (Saito et al., Nat Commun 6:8488, 2015; Kern et al., Nature 563:421–425, 2018; Ibrahim et al., Proc Natl Acad Sci USA 117:12624–12635, 2020; Sakashita et al., Phys Chem Chem Phys 22:15831–15841, 2020; Hussein et al., Nat Commun 12:6531, 2021).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Improving the feasibility of economical proton-boron-11 fusion via alpha channeling with a hybrid fast and thermal proton scheme

The proton-boron-11 (p-B11) fusion reaction is much harder to harness for commercial power than the easiest fusion reaction, namely, the deuterium and tritium (DT) reaction. The p-B11 reaction requires much higher temperatures, and, even at those higher temperatures, the cross section is much smaller. However, as opposed to tritium, the reactants are both abundant and nonradioactive. It is also an aneutronic reaction, thus avoiding radioactivity-inducing neutrons. Economical fusion can only result, however, if the plasma is nearly ignited; in other words if the fusion power is at least nearly equal to the power lost due to radiation and thermal conduction. Because the required temperatures are so high, ignition is thought barely possible for p-B11, with fusion power exceeding the bremsstrahlung power by only around 3%. We show that there is a high upside to changing the natural flow of power in the reactor, putting more power into protons, and less into the electrons. This redirection can be done using waves, which tap the alpha particle power and redirect it into protons through alpha channeling. Using a simple power balance model, we show that such channeling could reduce the required energy confinement time for ignition by a factor of 2.6 when energy is channeled into thermal protons, and a factor of 6.9 when channeled into fast protons near the peak of the reactivity. Furthermore, alpha channeling could dramatically improve the feasibility of economical p-B11 fusion energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Diversity and evolution of nitric oxide reduction in bacteria and archaea

Nitrous oxide is a potent greenhouse gas whose production is catalyzed by nitric oxide reductase (NOR) members of the heme-copper oxidoreductase (HCO) enzyme superfamily. We identified several previously uncharacterized HCO families, four of which (eNOR, sNOR, gNOR, and nNOR) appear to perform NO reduction. These families have novel active-site structures and several have conserved proton channels, suggesting that they might be able to couple NO reduction to energy conservation. We isolated and biochemically characterized a member of the eNOR family from the bacterium Rhodothermus marinus and found that it performs NO reduction. These recently identified NORs exhibited broad phylogenetic and environmental distributions, greatly expanding the diversity of microbes in nature capable of NO reduction. Phylogenetic analyses further demonstrated that NORs evolved multiple times independently from oxygen reductases, supporting the view that complete denitrification evolved after aerobic respiration.

Science & Technology - Other Topics↗
DOE OSTI2022

Understanding Proton Movement in [Fe-Fe] Hydrogenases

Nature uses specialized metalloenzymes to carry out small molecule activation reactions, including CO 2 fixation, O 2 activation, and proton reduction, with unparalleled efficiency, rates, and selectivity. The latter reactions are performed by hydrogenases, protein metallo-complexes that interconverts H 2 to protons and electrons (H 2 oxidation) and the reverse reaction (H 2 production) with incredibly low energy input and amazingly fast kinetics. Reproducing both the activity and efficiency of metalloenzymes in sustainable anthropogenic systems remains one of the “holy grails” of inorganic chemistry. However, identifying the precise molecular components responsible for these desirable properties has been challenging in the natural metalloenzymes, hindering efforts to develop analogous processes in synthetic compounds. Considering the inherent complexity of a metalloenzyme and the many interactions, both strong and weak, that contribute to the function of an enzyme, we have elected to model natural metalloenzymes on a biochemical platform. Towards this end, we have a developed structural, functional, and mechanistic mimic of the [Ni-Fe] hydrogenases within a robust protein scaffold, rubredoxin, to understand the influence of the secondary coordination environment on the metal center. This involved preparing a series of three rubredoxin constructs containing a single point mutation at Val positions and making the NMR chemical shift assignments for the paramagnetic (nickel-substituted) and non-paramagnetic (zinc-substituted) form. These physical studies were complemented with in silico molecular dynamic studies on proteins with [Fe-S] clusters to engineer new proton channels to test in vitro . To assist our search for new natural metalloprotein scaffolds within the vast number of sequenced genomes, we created a neural network-based program to identify proteins with specific metal-binding sites. These computational and physical studies with metalloenzymes provide direct insight into the fundamental chemical principles driving the natural systems and offer design principles for developing catalysts that utilize analogous principles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

Upper limits for X-ray and energetic neutral particle emission from Jupiter - Voyager-1 results

The X-ray sensitivity of the low energy proton channels in the Low Energy Charged Particle (LECP) experiment and its directional measurements determined whether X-rays from Jupiter can be recognized as additional flux above background as Voyager 1 approached the planet. Between about 230 and about 100 R(J), a statistically significant count rate was detected interpreted as X-rays and/or neutral particles. Such an X-ray flux leads to estimates of precipitating electrons over the Jovian polar caps which are 200 times larger than over observed electron fluxes in the Io plasma torus.

Kirsch, E.↗
NASA NTRS2003

The Chandra X-Ray Observatory Radiation Environmental Model Update

CRMFLX (Chandra Radiation Model of ion FLUX) is a radiation environment risk mitigation tool for use as a decision aid in planning the operation times for Chandra's Advanced CCD Imaging Spectrometer (ACIS) detector. The accurate prediction of the proton flux environment with energies of 100 - 200 keV is needed in order to protect the ACIS detector against proton degradation. Unfortunately, protons of this energy are abundant in the region of space where Chandra must operate. In addition, on-board particle detectors do not measure proton flux levels of the required energy range. CRMFLX is an engineering environment model developed to predict the proton flux in the solar wind, magnetosheath, and magnetosphere phenomenological regions of geospace. This paper describes the upgrades to the ion flux databases for the magnetosphere, magnetosheath, and solar wind regions. These data files were created by using Geotail and Polar spacecraft flux measurements only when the Advanced Composition Explorer (ACE) spacecraft's 0.14 MeV particle flux was below a threshold value. This new database allows for CRMFLX output to be correlated with both the geomagnetic activity level, as represented by the Kp index, as well as with solar proton events. Also, reported in this paper are results of analysis leading to a change in Chandra operations that successfully mitigates the false trigger rate for autonomous radiation events caused by relativistic electron flux contamination of proton channels.

Blackwell, William C.↗
NASA NTRS2003

Structure, Function, Self-Assembly and Origin of Simple Membrane Proteins

Integral membrane proteins perform such essential cellular functions as transport of ions, nutrients and waste products across cell walls, transduction of environmental signals, regulation of cell fusion, recognition of other cells, energy capture and its conversion into high-energy compounds. In fact, 30-40% of genes in modem organisms codes for membrane proteins. Although contemporary membrane proteins or their functional assemblies can be quite complex, their transmembrane fragments are usually remarkably simple. The most common structural motif for these fragments is a bundle of alpha-helices, but occasionally it could be a beta-barrel. In a series of molecular dynamics computer simulations we investigated self-organizing properties of simple membrane proteins based on these structural motifs. Specifically, we studied folding and insertion into membranes of short, nonpolar or amphiphatic peptides. We also investigated glycophorin A, a peptide that forms sequence-specific dimers, and a transmembrane aggregate of four identical alpha-helices that forms an efficient and selective voltage-gated proton channel was investigated. Many peptides are attracted to water-membrane interfaces. Once at the interface, nonpolar peptides spontaneously fold to a-helices. Whenever the sequence permits, peptides that contain both polar and nonpolar amino also adopt helical structures, in which polar and nonpolar amino acid side chains are immersed in water and membrane, respectively. Specific identity of side chains is less important. Helical peptides at the interface could insert into the membrane and adopt a transmembrane conformation. However, insertion of a single helix is unfavorable because polar groups in the peptide become completely dehydrated upon insertion. The unfavorable free energy of insertion can be regained by spontaneous association of peptides in the membrane. The first step in this process is the formation of dimers, although the most common are aggregates of 4-7 helices. The helices could arrange themselves such that they formed pores capable of transporting ions and small molecules across membranes. Stability of transmembrane aggregates of simple proteins is often only marginal and, therefore, it can be regulated by environmental signals or small sequence modifications in the region of interhelical interactions. A key step in the earliest evolution of membrane proteins was the emergence of selectivity for specific substrates. Many channels could become selective if one or only a few properly chosen amino acids are properly placed along the channel, acting as filters or gates. This is a convenient evolutionary solution because it does not require imposing conditions on the whole sequence.

Pohorille, Andrew↗
DOE OSTI2026

A measurement of the Higgs boson mass in the diphoton decay channel in proton-proton collisions at $\sqrt{s}$ = 13 TeV

A measurement of the Higgs boson mass in the diphoton decay channel is performed using proton-proton collision data at a center-of-mass energy of 13 TeV. The data set recorded with the CMS detector between 2016 and 2018 is used, corresponding to an integrated luminosity of 138 fb$^{-1}$. A refined detector calibration and new analysis techniques are employed to improve the precision of the results compared to earlier measurements. The Higgs boson mass is measured to be $m_\mathrm{H}$ = 125.13 $\pm$ 0.15 GeV = 125.13 $\pm$ 0.10 (stat) $\pm$ 0.12 (syst) GeV. In addition, a combination with the mass measurement at center-of-mass energies of 7 and 8 TeV in the diphoton final state is performed resulting in $m_\mathrm{H}$ = 125.06 $\pm$ 0.14 GeV = 125.06 $\pm$ 0.09 (stat) $\pm$ 0.11 (syst) GeV.

FOS: Physical sciences↗
DOE OSTI2026

Search for Higgs boson production at high transverse momentum in the WW decay channel in proton-proton collisions at $\sqrt{s}=13$ TeV

A search for Higgs boson (H) production at high transverse momentum (p T ) in the WW decay channel is presented. The analysis uses proton-proton collisions at $\sqrt{s}=13$ TeV recorded by the CMS experiment in 2016–2018, corresponding to an integrated luminosity of 138 fb −1 . The visible decay products of the Higgs boson are reconstructed as a single large-radius jet with one isolated lepton or none (1ℓ and 0ℓ, respectively; ℓ = e, μ). The H-candidate jets are identified using an advanced transformer-based algorithm and are calibrated with the Lund jet plane reweighting technique. The 1ℓ channel is further split into gluon fusion, vector boson fusion, and associated production with hadronically decaying vector boson categories, while the 0ℓ channel considers all production processes inclusively. The measured cross section times the H → WW branching fraction relative to the standard model expectation is $\mu =-{0.19}_{-0.46}^{+0.48}$, indicating no evidence of a signal above the background. This measurement represents the first dedicated study of highly Lorentz-boosted H → WW decays, complementing earlier searches for high-p T Higgs boson in other decay channels.

Hadron-Hadron Scattering↗
DOE OSTI2025

Search for heavy neutral Higgs bosons A and H in the $t\bar{t}$Z channel in proton-proton collisions at 13 TeV

A direct search for new heavy neutral Higgs bosons A and H in the $t\bar{t}$Z channel is presented, targeting the process pp → A → ZH with H → $t\bar{t}$. For the first time, the channel with decays of the Z boson to muons or electrons in association with all-hadronic decays of the $t\bar{t}$ system is targeted. The analysis uses proton-proton collision data collected at the CERN LHC with the CMS experiment at $\sqrt{𝑠}$ = 13 TeV, which correspond to an integrated luminosity of 138 fb −1 . No signal is observed. Upper limits on the product of the cross section and branching fractions are derived for narrow resonances A and H with masses up to 2100 and 2000 GeV, respectively, assuming A boson production through gluon fusion. The results are also interpreted within two-Higgs-doublet models, where A and H are CP-odd and CP-even states, respectively, complementing and substantially extending the reach of previous searches.

2HDM↗
DOE OSTI2020

Search for resonant pair production of Higgs bosons in the $bbZZ$ channel in proton-proton collisions at $\sqrt{s}=$ 13 TeV

A search for the production of a narrow-width resonance decaying into a pair of Higgs bosons decaying into the bbZZ channel is presented. The analysis is based on data collected with the CMS detector during 2016, in proton-proton collisions at the LHC, corresponding to an integrated luminosity of 35.9 fb-1. The final states considered are the ones where one of the Z bosons decays into a pair of muons or electrons, and the other Z boson decays to either a pair of quarks or a pair of neutrinos. Upper limits at 95% confidence level are placed on the production of narrow-width spin-0 or spin-2 particles decaying to a pair of Higgs bosons, in models with and without an extended Higgs sector. For a resonance mass range between 260 and 1000 GeV, limits on the production cross section times branching fraction of a spin-0 and spin-2 resonance range from 0.1 to 5.0 pb and 0.1 to 3.6 pb, respectively. These results set limits in parameter space in bulk Randall-Sundrum radion, Kaluza-Klein excitation of the graviton, and next-to-minimal two-Higgs doublet models (N2HDMs). For specific choices of parameters the N2HDM can be excluded in a mass range between 360 and 620 GeV for a resonance decaying to two Higgs bosons. This is the first search for Higgs boson resonant pair production in the bbZZ channel.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Measurement of the Higgs boson total decay width using the 𝐻 → 𝑊⁢𝑊 → 𝑒⁢𝜈⁢𝜇⁢𝜈 decay channel in proton-proton collisions at $\sqrt{s} =13$ TeV

The Higgs boson (H) decay width is determined from the ratio of off- and on-shell production of 𝐻 → 𝑊⁢𝑊 → 𝑒⁢𝜈⁢𝜇⁢𝜈 using proton–proton collision data corresponding to an integrated luminosity of 138 fb −1 collected at $\sqrt{s} =13$ TeV by the CMS experiment at the Large Hadron Collider. The off-shell signal strength is measured as 𝜇 off−shell = $1.2^{+0.8}_{−0.7}$. The Higgs boson total decay width is Γ 𝐻 = $3.9^{+2.7}_{−2.2}$ MeV, in agreement with the standard model prediction. The uncertainty in this result represents a factor of 3 improvement over the previous CMS result in this decay channel.

Hayrapetyan, A. [Yerevan Physics Institute]↗