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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Searches for exclusive Higgs and Z boson decays into a vector quarkonium state and a photon using 139 fb$^{-1}$ of ATLAS $\sqrt{s}=13$ TeV proton–proton collision data

Searches for the exclusive decays of Higgs and Z bosons into a vector quarkonium state and a photon are performed in the μ + μ - γ final state with a proton– proton collision data sample corresponding to an integrated luminosity of 139 fb -1 collected at $\sqrt{s}=13$ TeV with the ATLAS detector at the CERN Large Hadron Collider. The observed data are compatible with the expected back grounds. The 95% confidence-level upper limits on the branching fractions of the Higgs boson decays into J/ψ γ , ψ(2S) γ , and $Υ$(1S, 2S, 3S) γ are found to be 2.0 × 10 -4 , 10.5×10 -4 , and (2.5, 4.2, 3.4)×10 -4 , respectively, assuming Standard Model production of the Higgs boson. The corresponding 95% CL upper limits on the branching fractions of the Z boson decays are 1.2 × 10 -6 , 2.4 × 10 -6 , and (1.1, 1.3, 2.4) × 10 -6 . An observed 95% CL interval of (-133, 175) is obtained for the κ c /κ γ ratio of Higgs boson coupling modifiers, and a 95% CL interval of (-37, 40) is obtained for κ b /κ γ .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Measurement of $J/ψ$ production cross-sections in $pp$ collisions at $\sqrt{s}$ = 5 TeV

The production cross-sections of J/ψ mesons in proton-proton collisions at a centre-of-mass energy of $\sqrt{s} = 5 TeV are measured using a data sample corresponding to an integrated luminosity of 9.13 ± 0.18 pb -1 , collected by the LHCb experiment. The cross-sections are measured differentially as a function of transverse momentum, p T , and rapidity, y, and separately for J/ψ mesons produced promptly and from beauty hadron decays (nonprompt). With the assumption of unpolarised J/ψ mesons, the production cross-sections integrated over the kinematic range 0 < p T < 20 GeV/c and 2.0 < y < 4.5 are σ prompt J/Ψ = 8.154 ± 0.010 ± 0.283 μb, σnonprompt J/Ψ = 0.820 ± 0.003 ± 0.034 μb, where the first uncertainties are statistical and the second systematic. These cross-sections are compared with those at $\sqrt{s}$ = 8 TeV and 13 TeV, and are used to update the measurement of the nuclear modification factor in proton-lead collisions for J/ψ mesons at a centre-of-mass energy per nucleon pair of $\sqrt{s_{NN}}$ = 5 TeV. The results are compared with theoretical predictions.

quarkonium↗
DOE OSTI2020

IMAGINE: The neutron protein crystallography beamline at the high flux isotope reactor

IMAGINE is a high intensity, quasi-Laue neutron crystallography beamline developed at the 85 MW High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory (ORNL). This state-of-the-art facility for neutron-diffraction enables neutron protein structures to be determined at or near atomic resolutions from crystals with volumes of < 1 mm 3 and unit cell edges of < 150 Å. The beamline features include elliptical focusing mirrors that deliver neutrons into a 2.0 × 3.2 mm 2 focal spot at the sample position, and variable short and long wavelength cutoff optics that provide automated exchange between multiple wavelength configurations. The beamline is equipped with a single-axis goniometer, neutron-sensitive cylindrical image plate detector and room temperature and cryogenic sample environments. This article describes the beamline components, the diffractometer and the data collection and data analysis protocols that are used, and outlines the protein deuteration, crystallization and conventional crystallography capabilities that are available to users at ORNL's neutron facilities. We also present examples of the scientific questions being addressed at this beamline and highlight important findings in enzyme chemistry that have been made possible by IMAGINE.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Human cytochrome P450 17A1 structures with metabolites of prostate cancer drug abiraterone reveal substrate-binding plasticity and a second binding site

Abiraterone acetate is a first-line therapy for castration-resistant prostate cancer. This prodrug is deacetylated in vivo to abiraterone, which is a potent and specific inhibitor of cytochrome P450 17A1 (CYP17A1). CYP17A1 performs two sequential steps that are required for the biosynthesis of androgens that drive prostate cancer proliferation, analogous to estrogens in breast cancer. Abiraterone can be further metabolized in vivo on the steroid A ring to multiple metabolites that also inhibit CYP17A1. Despite its design as an active-site-directed substrate analog, abiraterone and its metabolites demonstrate mixed competitive/noncompetitive inhibition. To understand their binding, we solved the X-ray structures of CYP17A1 with three primary abiraterone metabolites. Despite different conformations of the steroid A ring and substituents, all three bound in the CYP17A1 active site with the steroid core packed against the I helix and the A ring C3 keto or hydroxyl oxygen forming a hydrogen bond with N202 similar to abiraterone itself. The structure of CYP17A1 with 3-keto, 5α-abiraterone was solved to 2.0 Å, the highest resolution to date for a CYP17A1 complex. This structure had additional electron density near the F/G loop, which is likely a second molecule of the inhibitor and which may explain the noncompetitive inhibition. Mutation of the adjacent Asn52 to Tyr positions its side chain in this space, maintains enzyme activity, and prevents binding of the peripheral ligand. Collectively, our findings provide further insight into abiraterone metabolite binding and CYP17A1 function.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Search for charged lepton flavor violating 𝑍 and 𝑍′ boson decays in proton-proton collisions at $\sqrt{s}$ = 13 TeV

A search for flavor violating decays of the 𝑍 boson to charged leptons is performed using data from proton-proton collisions at $\sqrt{s}$ =13 TeV collected with the CMS detector at the LHC, corresponding to an integrated luminosity of 138 fb −1 . Each of the decays 𝑍 → 𝑒⁢𝜇, 𝑍 → 𝑒⁢𝜏, and 𝑍 → 𝜇⁢𝜏 is considered. The data are consistent with the backgrounds expected from standard model processes. For the 𝑍 → 𝑒⁢𝜇 channel the observed (expected) 95% confidence level upper limit on the branching fraction is 1.9⁢(2.0) × 10 −7 , which is the most stringent direct limit to date on this process; the corresponding limits for the 𝑍 → 𝑒⁢𝜏 and 𝑍 → 𝜇⁢𝜏 channels are 13.8⁢(11.4) × 10 −6 and 12.0⁢(5.3) × 10 −6 , respectively. Additionally, the 𝑒⁢𝜇 final state is used to search for lepton flavor violating decays of 𝑍′ resonances in the mass range from 110 to 500 GeV. No significant excess is observed above the predicted background levels.

Hayrapetyan, A. [Yerevan Physics Institute]↗
DOE OSTI2021

Two human antibodies to a meningococcal serogroup B vaccine antigen enhance binding of complement Factor H by stabilizing the Factor H binding site

Microbial pathogens bind host complement regulatory proteins to evade the immune system. The bacterial pathogen Neisseria meningitidis, or meningococcus, binds several complement regulators, including human Factor H (FH). FH binding protein (FHbp) is a component of two licensed meningococcal vaccines and in mice FHbp elicits antibodies that inhibit binding of FH to FHbp, which defeat the bacterial evasion mechanism. However, humans vaccinated with FHbp develop antibodies that enhance binding of FH to the bacteria, which could limit the effectiveness of the vaccines. In the present study, we show that two vaccine-elicited antibody fragments (Fabs) isolated from different human subjects increase binding of complement FH to meningococcal FHbp by ELISA. The two Fabs have different effects on the kinetics of FH binding to immobilized FHbp as measured by surface plasmon resonance. The 1.7- and 2.0-Å resolution X-ray crystal structures of the Fabs in complexes with FHbp illustrate that the two Fabs bind to similar epitopes on the amino-terminal domain of FHbp, adjacent to the FH binding site. Superposition models of ternary complexes of each Fab with FHbp and FH show that there is likely minimal contact between the Fabs and FH. Collectively, the structures reveal that the Fabs enhance binding of FH to FHbp by altering the conformations and mobilities of two loops adjacent to the FH binding site of FHbp. In addition, the 1.5 Å-resolution structure of one of the isolated Fabs defines the structural rearrangements associated with binding to FHbp. The FH-enhancing human Fabs, which are mirrored in the human polyclonal antibody responses, have important implications for tuning the effectiveness of FHbp-based vaccines.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Shear and combustion characterization of printable ammonium perchlorate composite propellant formulations

Seven formulations of ammonium perchlorate composite propellant (APCP) are developed and their properties relevant for successful additive manufacture are characterized. Extrusion in a custom-built 3D printing system and spindle viscometry are used to collect viscosity measurements of curing primary and non-curing secondary versions of the formulations. The formulations that behave similarly to a Bingham plastic, with apparent viscosities between 4 and 8 thousand Pa*s at 30 minutes post-mix, are determined to be most suitable for printing applications. Measurements of one material show a yield stress of 1 kPa. Ambient pressure burn rates of 2.0–2.9 mm/s were measured for the compositions tested. All measured burn rates were comparable to the lower end of typical burn rates for APCP. In conclusion, the results of the characterization demonstrate a propellant suitable for use in a 3D printing system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Iso-VIG14.1.0

Soil samples were collected in triplicate in the Fall of 2017 across the three grassland locations having differences in historical annual precipitation (WA-TmG.1.0, KS-TmG.1.0, and IA-TmG.1.0). For each location, one deeply sequenced composite metagenome (> 1 terabase) were screened for viruses,In addition, each of the three field soil samples were individually sequenced to provide three replicate metagenomes (WA-TmG.2.0, KS-TmG.2.0, and IA-TmG.2.0) for statistical comparison in addition to screening for viral soil contigs for assessing the impact of historical annual precipitation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Equity-Centered Engagement Through Climate Resilience Policy in Massachusetts

Communities who experience disproportionate climate change impacts tend to be excluded from resilience planning (Vale, 2014). Those efforts typically follow top-down processes within established governance practices that are inaccessible to marginalized folks and reinforce inequalities (Malloy & Ashcraft, 2020; Adger, 2003). Such participatory planning processes may offer the public little opportunity to influence the process itself or the outcomes (Smith & McDonough, 2001). They might ignore important public values or alternative ways of knowing which can be critical assets in resilience (Few et al., 2007). Designing communities for climate action and resilience means creating opportunities for everyone to meaningfully shape those decisions and experience related benefits. Having the opportunity to shape one’s community is necessary for human flourishing (Allen, 2016). Resilience planning that shifts power into communities and focuses on social vulnerability can affect how people survive and thrive in a climate changed world. The Massachusetts Municipal Vulnerability Preparedness (MVP) 2.0 program is an attempt to change the status quo in resilience planning by bringing new voices into decision-making power, recognizing their labor, addressing root causes of vulnerability, and investing in social infrastructure. It aspires to build capacity for equity-focused community engagement within teams of municipal staff and community liaisons, and ultimately build social capital and community cohesion. My mixed methods research investigates implementation of this state grant program in several western Massachusetts towns. I am using document review, participant observation, and interviews to understand the MVP 2.0 process as written, how different towns navigate it, and how individuals make sense of their experiences in it. I seek to understand how those experiences explain relationships between engagement approaches, mediating factors, and process outcomes. I am interested in the conditions that allow for community empowerment and how a model like MVP 2.0 can shift conditions that hold systems in place. In a practical sense, our findings will help municipalities reflect on their work during MVP 2.0 and plan for future community engagement. They may be informative for designing future iterations of the MVP program and for other municipalities, offices of community engagement, and practitioners. The findings will also contribute to the participation, resilience, and climate justice literatures, by adding perspectives on equity-centered resilience and community engagement approaches in smaller towns and rural settings. References: Adger, W. N. (2003). Social capital, collective action, and adaptation to climate change. Economic Geography, 79, 387-404. Allen, D. (2016). Toward a connected society. Our compelling interests: The value of diversity for democracy and a prosperous society, 71-105. Few, R., Brown, K., & Tompkins, E. L. (2007). Public participation and climate change adaptation: avoiding the illusion of inclusion. Climate Policy, 7(1), 46–59. Malloy, J. T., & Ashcraft, C. M. (2020). A framework for implementing socially just climate adaptation. Climatic Change, 160(1), 1–14. Smith, P. D., & McDonough, M. H. (2001). Beyond public participation: Fairness in natural resource decision making. Society & natural resources, 14(3), 239-249. Vale, L. J. (2014). The politics of resilient cities: whose resilience and whose city? Building Research & Information, 42(2), 191–201.

Callaham, Shannon↗
DOE OSTI2025

Excitation Laser Energy Dependence of the Gap-Mode TERS Spectra of WS 2 and MoS 2 on Silver

In this work we present a systematic study of the dependence of the gap mode tip-enhanced Raman scattering (TERS) response of the mono- and bi-layer WS 2 and MoS 2 on silver as a function of the excitation laser energy in a broad spectral range from 473nm to 830 nm. For this purpose, we collected consecutive TERS maps of the same area in the sample containing mono-and bi-layer regions with the same TERS probe with 6 different excitation lasers. To decrease the number of collected TERS maps, we used for the first time to the best of our knowledge, concurrent excitation and collection with two lasers simultaneously. We found that the E 2g /A 1g peak intensity ratio for the bilayer WS 2 @Ag and the ratio of the A’/A 1g peak intensity of the out-of-plane mode for the mono- and the bilayer, change in a significantly non-monotonous way as the excitation laser energy is swept from 1.58 eV to 2.62 eV. The former ratio increases at energies corresponding to A and B excitons (~2.0 eV and 2.4 eV correspondingly) in bilayer WS 2 . The absolute intensity of the A’ peak in the monolayer, and correspondingly the A’/A 1g ratio, is surprisingly high at lower excitation energies, but dips dramatically at the energy corresponding to the A exciton, being restored partially in between A and B excitons, but still showing the descending trend as the excitation laser energy increases. A somewhat similar picture was observed in mono- and bi-layers of MoS 2 @Ag, though the existing set of excitation lasers did not match the excitonic profile of this material as nicely as for the case of WS 2 . We attribute the observed behavior to the presence of intermediate (Fano resonance) or strong (Rabi splitting) coupling between the excitons in transition metal dichalcogenides (TMDs) and the plasmons in the tip-substrate nanocavity. This is akin to the so-called Fano (Rabi) transparency experimentally observed in far field scattering from transition metal dichalcogenides between two plasmonic metals. The possibility of the formation of intermediate/strong coupling between the excitonic resonances in TMDs and the nanocavity re-evaluates the role of various resonances in the gap-mode TERS and should become an important factor to be considered by TERS practitioners during planning the experiments. Lastly, based on observed phenomena and its explanation, we propose the “ideal” substrate for efficient TERS and tip enhanced photoluminescence (TEPL) measurements.

Raman spectroscopy↗
DOE OSTI2021

Search for the doubly heavy baryons $ {{{{\varOmega}_{bc}^{0}}}} $ and $ {{{{\varXi}_{bc}^{0}}}} $ decaying to $ {{{{\varLambda}^+_c}}} {{{{\pi}^-}}} $ and $ {{{{\varXi}^+_c}}} {{{{\pi}^-}}} $ *

The first search for the doubly heavy $ {{{{\varOmega}_{bc}^{0}}}} $ baryon and a search for the $ {{{{\varXi}_{bc}^{0}}}} $ baryon are performed using $ pp $ collision data collected via the $ {\rm{LHCb}} $ experiment from 2016 to 2018 at a centre-of-mass energy of $ 13 \;{\rm{TeV}} $, corresponding to an integrated luminosity of 5.2 $ \;{\rm{f}}{{\rm{b}}^{ - 1}} $. The baryons are reconstructed via their decays to $ {{{{\varLambda}^+_c}}} {{{{\pi}^-}}} $ and $ {{{{\varXi}^+_c}}} {{{{\pi}^-}}} $. No significant excess is found for invariant masses between 6700 and 7300 $ \;{\rm{MeV}}/{c^2} $, in a rapidity range from 2.0 to 4.5 and a transverse momentum range from 2 to 20 $ \;{\rm{MeV}}/{c} $. Upper limits are set on the ratio of the $ {{{{\varOmega}_{bc}^{0}}}} $ and $ {{{{\varXi}_{bc}^{0}}}} $ production cross-section times the branching fraction to $ {{{{\varLambda}^+_c}}}{{{{\pi}^-}}} $ ( $ {{{{\varXi}^+_c}}}{{{{\pi}^-}}} $) relative to that of the $ {{{{\varLambda}^0_b}}} $ ( $ {{{{\varXi}_{b}^{0}}}} $) baryon, for different lifetime hypotheses, at 95% confidence level. The upper limits range from $ 0.5\times10^{-4} $ to $ 2.5\times10^{-4} $ for the $ {{{{{{{{\varOmega}_{bc}^{0}}}}{{\rightarrow }}{{{{\varLambda}^+_c}}}{{{{\pi}^-}}}}}}} $ ( $ {{{{{{{{\varXi}_{bc}^{0}}}}{{\rightarrow }}{{{{\varLambda}^+_c}}}{{{{\pi}^-}}}}}}} $) decay, and from $ 1.4\times10^{-3} $ to $ 6.9\times10^{-3} $ for the $ {{{{{{{{\varOmega}_{bc}^{0}}}}{{\rightarrow }}{{{{\varXi}^+_c}}}{{{{\pi}^-}}}}}}} $ ( $ {{{{{{{{\varXi}_{bc}^{0}}}}{{\rightarrow }}{{{{\varXi}^+_c}}}{{{{\pi}^-}}}}}}} $) decay, depending on the considered mass and lifetime of the $ {{{{\varOmega}_{bc}^{0}}}} $ ( $ {{{{\varXi}_{bc}^{0}}}} $) baryon.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Search for quantum black hole production in lepton + jet final states using proton-proton collisions at s = 13 TeV with the ATLAS detector

A search for quantum black holes in electron + jet and muon + jet invariant mass spectra is performed with 140 fb -1 of data collected by the ATLAS detector in proton-proton collisions at $\sqrt{s}$ =13 TeV at the Large Hadron Collider. The observed invariant mass spectrum of lepton + jet pairs is consistent with Standard Model expectations. Upper limits are set at 95% confidence level on the production cross section times branching fractions for quantum black holes decaying into a lepton and a quark in a search region with invariant mass above 2.0 TeV. The resulting quantum black hole lower mass threshold limit is 9.2 TeV in the Arkani-Hamed-Dimopoulos-Dvali model, and 6.8 TeV in the Randall-Sundrum model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Search for a massless dark photon in c → u γ ′ decays

Using 7.9 f b − 1 of e + e − collision data collected at s = 3.773 GeV with the BESIII detector at the BEPCII collider, we search for the massless dark photon with the flavor-changing neutral current processes D 0 → ω γ ′ and D 0 → γ γ ′ for the first time. No significant signals are observed, and the upper limits at the 90% confidence level on the massless dark photon branching fraction are set to be 1.1 × 10 − 5 and 2.0 × 10 − 6 for D 0 → ω γ ′ and D 0 → γ γ ′ , respectively. These results provide the most stringent constraint on the new physics energy scale associated with c u γ ′ coupling in the world, with the new physics energy scale related parameter | C | 2 + | C 5 | 2 < 8.2 × 10 − 17 GeV − 2 at the 90% confidence level. Published by the American Physical Society 2025

Ablikim, M.↗
DOE OSTI2022

Ethylene polymerization with a crystallographically well-defined metal–organic framework supported catalyst

The inherent crystallinity of metal–organic framework (MOF) catalysts offers the possibility to understand the structure of the active site at the molecular level. This property is often lacking in traditional amorphous supports. Cr-SIM-NU-1000, a MOF-supported Cr 3+ heterogeneous catalyst, is shown to be competent for ethylene polymerization after activation with AlEt 2 Cl (DEAC), producing crystalline linear polyethylene (PE). The polymer produced has a low polydispersity (D = 2.0), in marked contrast to the Phillips supported chromium catalyst, Cr@SiO 2 (D ~ 8–65). Cr-SIM-NU-1000 achieves a turnover frequency of 2.6 × 10 3 h –1 under 40 bar ethylene pressure at room temperature, with corresponding PE productivity of 1.3 × 10 5 g PE mol –1 Cr per h. Single crystal X-ray diffraction (SC-XRD) of the pre-catalyst was conducted by collecting a structure of alkyl aluminum (DEAC) co-catalyst treated Cr-SIM-NU-1000. This crystal structure provides insight into the interactions between DEAC co-catalyst and Cr active site, revealing a Cr–C bond after treatment with DEAC. Furthermore, DEAC is crystallographically resolved at the terminal oxy-ligands of the node and likely also exists within the window pores of the framework between nodes, based on electron density mapping. Cr-SIM-NU-1000 offers the opportunity to study a structurally well-defined olefin polymerization system, with atomically precise characterization of the pre-catalyst structure. Furthermore, this allows the proposal of a mechanism and feeds into future development of next-generation heterogeneous catalyst systems.

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

Small Hydropower Interconnections: Analysis of Interconnection Processes

Small hydropower projects have faced the challenge of navigating the process to interconnect their generation source to electricity distribution and transmission grids. Small hydropower developers have found interconnection procedures to be opaque and ultimately result in unexpected cost surprises and long timelines. Noting these challenges, the U.S. Department of Energy Water Power Technologies Office enlisted Pacific Northwest National Laboratory (PNNL) and Oak Ridge National Laboratory (ORNL) to investigate the small hydropower interconnection landscape across the United States. After reviewing the status of small hydropower (“Small Hydropower Interconnections: Small Hydropower in the United States”) and the interconnection procedures across the United States (“Small Hydropower Interconnections: State Interconnection Processes”) in the first two white papers of this series, this paper uses recent data from small hydropower interconnection applications to benchmark the efficacy of the process. Using data from interconnection queues hosted by utilities, balancing authorities, independent system operators (ISOs), and regional transmission organizations (RTOs), this paper provides context for the costs, timelines, and types of upgrades required for small hydropower projects. Interconnection applications and study reports for small hydropower projects were analyzed to collect key pieces of information about the interconnection process, timeline, costs, and type of upgrades required for interconnection. Information sourced from the reports was entered into an Interconnection Benchmarking database (IBdb), which may be found in Appendix A.1. Information from this database was used to evaluate the performance and challenges associated with interconnecting small hydropower projects. This white paper presents a description of the sources contained in the interconnection database (Section 2.0), an analysis of the interconnection timeline (Section 3.0), an evaluation the cost of interconnection upgrades (Section 4.0), and a description of the types of infrastructure upgrades (Section 5.0). The final paper in this series (“Small Hydropower Interconnections: Best Practices”) will use the analysis described here to outline best practices for interconnection processes that will help overcome barriers to future small hydropower development.

13 HYDRO ENERGY↗
DOE OSTI2023

Observation of electroweak W + W – pair production in association with two jets in proton-proton collisions at √s = 13 TeV

An observation is reported of the electroweak production of a W + W – pair in association with two jets, with both W bosons decaying leptonically. The data sample corresponds to an integrated luminosity of 138 fb –1 of proton-proton collisions at √s = 13 TeV, collected by the CMS detector at the CERN LHC. Events are selected by requiring exactly two opposite-sign leptons (electrons or muons) and two jets with large pseudorapidity separation and high dijet invariant mass. Events are categorized based on the flavor of the final-state leptons. A signal is observed with a significance of 5.6 standard deviations (5.2 expected) with respect to the background-only hypothesis. The measured fiducial cross section is 10.2 ± 2.0 fb and this value is consistent with the standard model prediction of 9.1 ± 0.6 fb.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Crystallographic structure of wild-type SARS-CoV-2 main protease acyl-enzyme intermediate with physiological C-terminal autoprocessing site

Abstract Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), the pathogen that causes the disease COVID-19, produces replicase polyproteins 1a and 1ab that contain, respectively, 11 or 16 nonstructural proteins (nsp). Nsp5 is the main protease (M pro ) responsible for cleavage at eleven positions along these polyproteins, including at its own N- and C-terminal boundaries, representing essential processing events for subsequent viral assembly and maturation. We have determined X-ray crystallographic structures of this cysteine protease in its wild-type free active site state at 1.8 Å resolution, in its acyl-enzyme intermediate state with the native C-terminal autocleavage sequence at 1.95 Å resolution and in its product bound state at 2.0 Å resolution by employing an active site mutation (C145A). We characterize the stereochemical features of the acyl-enzyme intermediate including critical hydrogen bonding distances underlying catalysis in the Cys/His dyad and oxyanion hole. We also identify a highly ordered water molecule in a position compatible for a role as the deacylating nucleophile in the catalytic mechanism and characterize the binding groove conformational changes and dimerization interface that occur upon formation of the acyl-enzyme. Collectively, these crystallographic snapshots provide valuable mechanistic and structural insights for future antiviral therapeutic development including revised molecular docking strategies based on M pro inhibition.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Search for the production of a Higgs boson in association with a single top quark in pp collisions at $\sqrt{s}=13$ TeV with the ATLAS detector

A search for the production of a Higgs boson in association with a single top quark, tH, is presented. The analysis uses proton-proton collision data corresponding to an integrated luminosity of 140 fb −1 at a centre-of-mass energy of 13 TeV, collected by the ATLAS detector at the LHC. The search targets Higgs-boson decays into $b\bar{b}$, WW * , ZZ * , and ττ, accompanied by an isolated lepton (electron or muon) from the top-quark decay. Multivariate techniques are employed to enhance the separation between signal and background processes. The observed signal strength, μ tH , defined as the ratio between the measured cross-section and the predicted Standard Model value, is μ tH = 8.1 ± 2.6 (stat.) ± 2.0 (syst.). The significance of the observed (expected) signal above the background-only expectation is 2.8 (0.4) standard deviations. The corresponding observed (expected) upper limit at the 95% confidence level on the tH cross-section is found to be 13.9 (6.1) times the value predicted by the Standard Model. An interpretation with an inverted sign of the top-quark Yukawa coupling is performed, and the signal strength and corresponding limit are reported.

Hadron-Hadron Scattering↗