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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Fyn–Saracatinib Complex Structure Reveals an Active State-like Conformation

Fyn is a Src-family tyrosine kinase implicated in synaptic dysfunction and neuroinflammation across multiple neurodegenerative disorders, including Alzheimer’s disease (AD) and Parkinson’s disease (PD). Saracatinib (AZD0530) is a potent Src-family inhibitor that has been explored as a repurposed therapeutic; however, its clinical utility is limited by poor kinase selectivity caused by high sequence conservation within Src-family ATP-binding sites. Here, we combine surface plasmon resonance (SPR) and X-ray crystallography to define saracatinib recognition by the Fyn kinase domain (KD). SPR single-cycle kinetics shows that saracatinib binds the isolated Fyn KD and full-length Fyn with low-nanomolar affinity, whereas dasatinib binds with subnanomolar affinity and markedly slower dissociation. We determined the crystal structure of the Fyn KD-saracatinib complex at 2.22 Å resolution. The kinase adopts an active-like conformation with the DFG motif and αC-helix in the ‘in’ state and a conserved β3 αC Lys-Glu salt bridge. Saracatinib occupies the adenine and ribose pockets, and engages the hinge through direct and water-mediated hydrogen bonding while complementing a hydrophobic back pocket by van der Waals contacts. Comparison with reported saracatinib-bound structures of other kinases suggests that the active-state geometry observed for Fyn creates a pocket not observed in inactive-like complexes, providing a structural handle for designing Fyn-selective inhibitors. Comparison with all saracatinib-bound kinase co-structures currently available in the PDB (ALK2 and PKMYT1) indicates a conserved monodentate hinge binding mode but kinase-dependent αC-helix conformations, providing a structural rationale for designing Fyn-selective analogues.

AZD0530↗
DOE OSTI2026

UL 1741SC Conformance Development, Evaluation, and Proposal [Slides]

V2G AC is a type of grid interconnection by mobile battery that transforms an EV into a DER with the potential to stabilize the grid and lower costs for electricity. UL 1741SC is a critical new standard to enable grid interconnection of V2G AC-capable vehicles, by defining requirements for V2G AC-intended EVSEs as a gatekeeper between the grid and the EV to support grid safety, such as through redundant voltage trip (namely oversight). EVSE manufacturers need a clear set of conformance test cases and criteria by which to evaluate their equipment and confirm the compliance with UL 1741SC, so that the EVSEs performs as intended for the grid safety. Hence, NLR identified necessary conformance tests and performed the tests identified to understand the maturity.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Supercooled phase transitions in conformal dark sectors explain NANOGrav data

According to recent lore, it is difficult to explain the evidence for a stochastic gravitational wave background obtained by pulsar timing arrays with supercooled first-order phase transitions (FOPTs). We demonstrate that supercooled FOPTs in dark U(1) models with a conformal dark sector easily explain the nHz signal at NANOGrav.

Conformal models↗
DOE OSTI2025

Determining the Conformation of Supported Complexes Using an 17 O TEDOR-like NMR Experiment

Dynamic nuclear polarization surface-enhanced nuclear magnetic resonance (NMR) spectroscopy has enabled the determination of the three-dimensional configuration of surface sites, in particular supported metal complexes of relevance to single-site heterogeneous catalysis. These approaches have chiefly leveraged the application of NMR double-resonance experiments that either reveal the complex conformation via point-to-point intramolecular distances between spin-labeled atoms or the complex-surface orientation via distances between the spins and the surface plane. Either method typically requires expensive isotope labeling and each reports on different structural features. The application of an experiment that simultaneously reveals both types of distances with chemical resolution would be ideal. Here, in this article, we describe an 17 O{ 1 H} pseudo-3D correlation experiment that achieves this goal. Specifically, Si–O–Si and Si–O–M oxygens are well-resolved by 17 O NMR; therefore, distances can be simultaneously measured radially, between Si– 17 O–M and the 1 H’s of the ligands, and vertically to the Si– 17 O–Si linkages of the silica support. We demonstrate the experiment using supported yttrium and zirconium complexes. Good agreement is obtained when comparing the experimental results to theoretical predictions from density functional theory calculations, highlighting the reliability of this relatively simple experiment.

alkyls↗
DOE OSTI2025

Universality of Rényi Entropy in Conformal Field Theory

We use the thermal effective theory to prove that, for the vacuum state in any conformal field theory in 𝑑 dimensions, the 𝑛th Rényi entropy 𝑆$^{(𝑛)}_{𝐴}$ behaves as 𝑆$^{(𝑛)}_{𝐴}$ = [𝑓⁡/(2⁢𝜋⁢𝑛) 𝑑−1 ]⁢[Area⁡(∂𝐴)/(𝑑−2)⁢𝜀 𝑑−2 ]⁢(1+𝑂⁡(𝑛)) in the 𝑛 → 0 limit when the boundary of the entanglement domain 𝐴 is spherical with the UV cutoff 𝜀. The theory dependence is encapsulated in the cosmological constant 𝑓 in the thermal effective action. Using this result, we estimate the density of states for large eigenvalues of the modular Hamiltonian for the domain 𝐴. In two dimensions, we can use the hot spot idea, which describes the effective action in the high-temperature limit when the temperature is position-dependent, to derive more powerful formulas valid for arbitrary positive 𝑛. We discuss the difference between two and higher dimensions and clarify the applicability of the hot spot idea. We also use the thermal effective theory to derive an analog of the Cardy formula for boundary operators in higher dimensions.

Conformal field theory↗
DOE OSTI2025

Conformational flexibility is a critical factor in designing broad-spectrum human norovirus protease inhibitors

Human norovirus (HuNoV) is a leading cause of gastroenteritis worldwide and is associated with significant morbidity, mortality, and economic impact. There are currently no licensed antiviral drugs for the treatment of HuNoV-associated gastroenteritis. The HuNoV protease plays a critical role in the initiation of virus replication by cleaving the polyprotein. Thus, it is an ideal target for developing antiviral small-molecule inhibitors. While rupintrivir, a potent small-molecule inhibitor of several picornavirus proteases, effectively inhibits GI.1 protease, it is an order of magnitude less effective against GII protease. Other GI.1 protease inhibitors also tend to be less effective against GII proteases. To understand the structural basis for the potency difference, we determined the crystal structures of proteases of GI.1, pandemic GII.4 (Houston and Sydney), and GII.3 in complex with rupintrivir. These structures show that the open substrate pocket in GI protease binds rupintrivir without requiring significant conformational changes, whereas, in GII proteases, the closed pocket flexibly extends, reorienting arginine-112 in the BII-CII loop to accommodate rupintrivir. Structures of R112A protease mutants with rupintrivir, coupled with enzymatic and inhibition studies, suggest R112 is involved in displacing both substrate and ligands from the active site, implying a role in the release of cleaved products during polyprotein processing. Thus, the primary determinant for differential inhibitor potency between the GI and GII proteases is the increased flexibility in the BII-CII loop of the GII proteases caused by the H-G mutation in this loop. Therefore, the inherent flexibility of the BII-CII loop in GII proteases is a critical factor to consider when developing broad-spectrum inhibitors for HuNoV proteases.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

The Principle of Maximum Conformality Correctly Resolves the Renormalization-Scheme-Dependence Problem

In this paper, we clarify a serious misinterpretation and consequent misuse of the Principle of Maximum Conformality (PMC), which also can serve as a mini-review of PMC. In a recently published article, P. M. Stevenson has claimed that “the PMC is ineffective and does nothing to resolve the renormalization-scheme-dependence problem”, concluding incorrectly that the success of PMC predictions is due to the PMC being a “laborious, ad hoc, and back-door” version of the Principle of Minimal Sensitivity (PMS). We show that such conclusions are incorrect, deriving from a misinterpretation of the PMC and an overestimation of the applicability of the PMS. The purpose of the PMC is to achieve precise fixed-order pQCD predictions, free from conventional renormalization schemes and scale ambiguities. We demonstrate that the PMC predictions satisfy all the self-consistency conditions of the renormalization group and standard renormalization-group invariance; the PMC predictions are thus independent of any initial choice of renormalization scheme and scale. The scheme independence of the PMC is also ensured by commensurate scale relations, which relate different observables to each other. Moreover, in the Abelian limit, the PMC dovetails into the well-known Gell-Mann–Low framework, a method universally revered for its precision in QED calculations. Due to the elimination of factorially divergent renormalon terms, the PMC series not only attains a convergence behavior far superior to that of its conventional counterparts but also deftly curtails any residual scale dependence caused by the unknown higher-order terms. This refined convergence, coupled with its robust suppression of residual uncertainties, furnishes a sound and reliable foundation for estimating the contributions from unknown higher-order terms. Anchored in the bedrock of standard renormalization-group invariance, the PMC simultaneously eradicates the factorial divergences and eliminates superfluous systematic errors, which inversely provides a good foundation for achieving high-precision pQCD predictions. Consequently, owing to its rigorous theoretical underpinnings, the PMC is eminently applicable to virtually all high-energy hadronic processes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Effect of Molecular Conformation on Intermolecular Interactions and Photovoltaic Performances of Giant Molecule Acceptors

The molecular conformation of giant molecule acceptors (GMAs) plays a significant role in regulating the intermolecular interactions and their photovoltaic performances in organic solar cells (OSCs). For the linear GMA GT‐l, the stronger homo‐molecular interaction causes its aggregation being weakly affected by the donor, thus forming an ordered molecular stacking and proper phase separation in its blend film. The star‐shaped GMA GT‐s‐based blend film shows a dominant hetero‐molecular interaction that suppresses the aggregation of the donor and acceptor, resulting in smaller phase separation and more uniform vertical phase distribution. While for another star‐shaped GMA GTs, the weakest hetero‐molecular interaction causes its blend film to form larger phase separation. Therefore, the GT‐l based OSC with PM6 as donor shows the highest charge mobilities, the fastest charge transfer (CT) process, reduced energy loss and less charge recombination, contributing to a higher power conversion efficiency (PCE) of 19.03%. Comparatively, the PCEs of the OSCs based on GTs and GT‐s are 18.05% and 17.58% respectively. Notably, all the three GMAs based OSCs show excellent thermal stability and long‐term storage stability. This study provides a facile strategy by tuning the linking unit and its connecting mode for designing highly efficient and stable organic photovoltaic materials.

Chemistry↗
DOE OSTI2025

Reversible Nanocomposite by Programming Amorphous Polymer Conformation Under Nanoconfinement

Nanoconfinements are utilized to program how polymers entangle and disentangle as chain clusters to engineer pseudo bonds with tunable strength, multivalency, and directionality. When amorphous polymers are grafted to nanoparticles that are one magnitude larger in size than individual polymers, programming grafted chain conformations can "synthesize" high-performance nanocomposites with moduli of ≈25GPa and a circular lifecycle without forming and/or breaking chemical bonds. These nanocomposites dissipate external stresses by disentangling and stretching grafted polymers up to ≈98% of their contour length, analogous to that of folded proteins; use both polymers and nanoparticles for load bearing; and exhibit a non-linear dependence on composition throughout the microscopic, nanoscopic, and single-particle levels.

Chen, Tiffany↗
DOE OSTI2025

High‐Performance Rechargeable Lithium‐Chlorine Batteries with ALD Conformal Starburst Porous Graphene Positive Electrodes

Abstract Rechargeable alkali metal‐chlorine batteries are emerging as a promising high‐energy‐density solution. However, they confront significant challenges, including the primary issue stemming from the weak binding affinity of cathode materials for Cl 2 , which leads to a sluggish and inadequate supply of Cl 2 during the redox reactions, resulting in a shortened cycle life and low Coulombic efficiency (CE), particularly when operating at ultrahigh specific capacity outputs. Herein, an Al 2 O 3 ‐skinned heterostructured starburst porous graphene with conformal metasurfaces (Al 2 O 3 @rGO) is reported, crafted from a hierarchical porous starburst graphene arranged in a unique layered structure by the PTFE microemulsion skin effect, leveraging subsequent fluidized bed atomic layer deposition (FBALD) of Al 2 O 3 groups. Al 2 O 3 @rGO features superhydrophilicity, effective adsorption, fast kinetics from stable dynamic respiratory interface, high electrical and thermal conductivity anisotropy, intelligent thermal management and safe operation over a wide temperature range. Consequently, the Li‐Cl 2 @Al 2 O 3 @rGO battery achieves an ultrahigh discharge specific capacity of 5000 mAh g −1 at ≈100% CE, and even delivers stable cycling over 200 cycles with 2000 mAh g −1 at an average CE of 99.8% under low temperature environment of ‐40 °C. The scalable heterostructure approach offers a sustainable perspective of the development of functionalized metamaterials and metasurfaces for next‐generation safe and energy‐dense batteries and broader applications.

Chemistry↗
DOE OSTI2025

Conformational Change in a Four‐Tetrad DNA G‐Quadruplex upon Intercalation of a Small‐Molecule Ligand PyDH2

Abstract G‐quadruplexes (G4s) are non‐canonical DNA structures implicated in a number of biological processes. Small‐molecule ligands can alter stability and folding of G4s, which can potentially be exploited for therapeutic purposes. In this work, we investigate the interaction of telomeric DNA fragment fromTetrahymena thermophila(TET25, 5′‐G(TTGGGG) 4‐ 3′) with a G4 ligand PyDH2 belonging to the bisquinolinium family. When alone, TET25 adopts a mixture of three conformations, with the most abundant being a four‐tetrad hybrid G4. In the presence of PyDH2, surprisingly, TET25 folds into an antiparallel chair G4, with PyDH2 intercalated between G‐tetrads 2 and 3, according to our crystal structure. The structure represents the second example, and the first crystallographic evidence, of ligand intercalation into a G4. In solution, the interaction of PyDH2 and TET25 leads to a number of complexes differing by G4 topology and binding stoichiometry, strong stabilization of G4 (∆T m = 12.4 °C in the presence of one equiv. of PyDH2) and large hysteresis of ∼10 °C, suggesting that ligand binding and G4 folding processes are complex.

Chemistry↗
DOE OSTI2025

Structure–Activity Relationships of Inactive‐Conformation Binding EGFR Inhibitors: Linking the ATP and Allosteric Pockets

ABSTRACT The epidermal growth factor receptor (EGFR) tyrosine kinase is an important therapeutic target in non‐small cell lung cancer (NSCLC). However, the continual emergence of resistance mutations in the treatment of EGFR mutation‐positive NSCLC with currently approved tyrosine kinase inhibitors warrants the development of next‐generation inhibitors. Since research for ATP‐competitive EGFR tyrosine kinase inhibitors (TKIs) that extend into the back pocket has been neglected in the recent past, we survey the extent to which such binding functional groups can be incorporated into an ATP‐site imidazole scaffold. We find thatmeta‐substituted amide linkers derivatized with fluorine in 2,6‐positions and/or a hydroxy group in 3‐position of the back pocket phenyl exhibit the highest potency. Structural insights into how the back pocket groups are bound through points of connection provide new directions for the discovery and optimization of inactive conformation targeting agents in EGFR and other kinases.

Chemistry↗
DOE OSTI2024

Antigen‐binding fragments with improved crystal lattice packing and enhanced conformational flexibility at the elbow region as crystallization chaperones

It has been shown previously that a set of three modifications—termed S1, Crystal Kappa, and elbow—act synergistically to improve the crystallizability of an antigen-binding fragment (Fab) framework. Here, we prepared a phage-displayed library and performed crystallization screenings to identify additional substitutions—located near the heavy-chain elbow region—which cooperate with the S1, Crystal Kappa, and elbow modifications to increase expression and improve crystallizability of the Fab framework even further. One substitution (K141Q) supports the signature Crystal Kappa-mediated Fab:Fab crystal lattice packing interaction. Another substitution (E172G) improves the compatibility of the elbow modification with the Fab framework by alleviating some of the strain incurred by the shortened and bulkier elbow linker region. A third substitution (F170W) generates a split-Fab conformation, resulting in a powerful crystal lattice packing interaction comprising the biological interaction interface between the variable heavy and light chain domains. In sum, we have used K141Q, E172G, and F170W substitutions—which complement the S1, Crystal Kappa, and elbow modifications—to generate a set of highly crystallizable Fab frameworks that can be used as chaperones to enable facile elucidation of Fab:antigen complex structures by x-ray crystallography.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Human IgE monoclonal antibodies define two unusual epitopes trapping dog allergen Can f 1 in different conformations

Abstract Molecular analysis of interactions between IgE antibody and allergen allows the structural basis of IgE recognition to be defined. Human IgE (hIgE) epitopes of respiratory lipocalin allergens, including Can f 1, remain elusive due to a lack of IgE‐allergen complexes. This study aims to map the structure of allergenic epitopes on Can f 1. The fragment antigen‐binding (Fab) regions of Can f 1 specific human IgE monoclonal antibodies (hIgE mAb) were used to determine the structures of IgE epitopes. Epitope mutants were designed to target Can f 1 epitopes. Immunoassays and a human FcεRIαtransgenic mouse model of passive anaphylaxis in vivo were used to assess the functional activity of epitope mutants. Crystal structures of natural or recombinant Can f 1 complexed with two hIgE mAb 1J11 and 12F3 Fabs, respectively, were determined. The hIgE mAb bound to two partially overlapping epitopes and recognized two different Can f 1 conformations. The hIgE mAb 12F3 showed an unusual mode of binding by protruding its heavy chain CDR3 inside the Can f 1 calyx. Epitope mutants generated based on the structural analyses displayed a 64%–89% reduction in IgE antibody binding and failed to induce passive anaphylaxis in a human FcεRIαtransgenic mouse model. In summary, the structures of Can f 1‐hIgE Fab complexes revealed two unique and partially overlapping epitopes on Can f 1. The modification of the identified IgE epitopes provides a pathway for the design of hypoallergens to treat dog allergies.

Biochemistry & Molecular Biology↗
DOE OSTI2025

Gravitational waves from supercooled phase transitions in conformal Majoron models of neutrino mass

We study supercooled first-order phase transitions above the QCD scale in a wide class of conformal Majoron-like U(1)′ models that explain the totality of active neutrino oscillation data and produce a detectable stochastic gravitational wave background (SGWB) at LIGO, LISA and ET. We place constraints on the U(1)′ breaking scale and gauge coupling using current LIGO-Virgo-Kagra data. We find that strong supercooling can be ruled out in large regions of parameter space if a SGWB is not detected by these experiments. A null signal at LIGO and ET will disfavor a type-I seesaw scale above 10 14 GeV, while a positive signal is a signature of heavy right-handed neutrinos. On the other hand, LISA will be sensitive to seesaw scales as low as a TeV, and could detect a SGWB even if the right-handed neutrinos are decoupled.

early universe particle physics↗
DOE OSTI2025

The boundary entropy function for interface conformal field theories

In 1+1 dimensional conformal field theory with a boundary the boundary contribution to the entanglement entropy is determined by a single number g effectively counting the boundary degrees of freedom. In contrast, in 1+1 dimensional interface CFTs the corresponding quantity is a non-trivial function depending on the position of the interval relative to the interface, giving access to much more detailed information about the defect. In this work we determined this g -function in several examples using holography and derive some of its basic properties from holography and strong subadditivity.

AdS-CFT correspondence↗
DOE OSTI2025

Efficient BiVO 4 /CoFeO x H y photoanodes using controlled annealing and conformal linear-sweep electrocatalyst photodeposition

Although monoclinic bismuth vanadate (BiVO 4 ) is a promising photoanode for solar water splitting, its practical use is hindered by imperfect photocurrent generation/collection, low photovoltage compared to the bandgap, and corrosion side reactions that limit durability. Here, we introduce a controlled-annealing sol–gel process for BiVO 4 thin-film photoanodes along with an optimized linear-sweep-voltammetry photodeposition of CoFeO x H y cocatalysts. The resulting BiVO 4 films annealed at 550 °C exhibited a photocurrent density of 4.1 mA/cm 2 at 1.23 V RHE under 1 sun AM 1.5G solar simulation and a low onset potential of 0.26 V RHE due to high majority carrier conductivity, a crystalline bulk with reduced defects as evidenced by x-ray photoelectron spectroscopy and photoluminescence lifetime analysis, and thus enhanced photocarrier collection. However, significant degradation in performance was found due to interfacial photocorrosion. To protect the surface and speed the oxygen-evolution reaction CoFeO x H y cocatalyst layers were deposited. By varying the number of consecutive sweeps and adjusting the applied bias range, an ultra-thin (~15 nm) CoFeO x H y cocatalyst layer was uniformly grown deposited over 30 cycles on the BiVO 4 surface. The resulting BiVO 4 /CoFeO x H y yielded 4.03 mA/cm 2 at 1.23 V RHE and onset potential of 0.24 V RHE , with stable operation (~15 % loss in photocurrent at 1.23 V RHE relative to ~60 % loss in the uncatalyzed control sample). These conformal CoFeO x H y catalytic layers function simultaneously to selectively collect photoexcited holes from the BiVO 4 , catalyze the water-oxidation reaction, and protect the BiVO 4 from photodegradation.

42 ENGINEERING↗
DOE OSTI2025

The congenital APOA1 K107del mutation disrupts the lipid-free conformation of monomeric APOA1 and impairs oligomerization

Apolipoprotein A-I (APOA1) oligomerization is thought to be essential for high-density lipoprotein (HDL) formation and metabolism. Naturally occurring mutations can disrupt normal APOA1 folding and self-association, leading to dysfunctional HDL formation and cardiovascular disease. The congenital APOA1 variant p.K131del (APOA1 K107del ) has been associated with cardiovascular pathologies such as low HDL-cholesterol levels and aortic amyloidosis, and multiple studies indicate structural changes in APOA1 conformation underlie associated dysfunction. In the current study, we confirmed that APOA1 K107del exhibits no notable defect in lipid-binding. However, using polyacrylamide gel electrophoresis (PAGE) and size-exclusion chromatography (SEC), we found that loss of lysine 107 resulted in a remarkable shift in the distribution of APOA1 oligomers with a much higher proportion of monomers present in APOA1 K107del compared to wild-type APOA1. Further investigation using quantitative cross-linking revealed a major disruption of interactions in helical regions reported to participate in domain swaps necessary for proper self-association. This structural disruption appears to impair N- and C-termini interactions and dynamics that lead to non-specific aggregation. In conclusion, these findings support the hypothesis that lysine 107 is critical for proper folding and self-association of lipid-free APOA1 which could impact HDL biogenesis.

APOA1 (p.K131del)↗