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This report sketches the activities of the Kansas Heavy Ion group over a period of 27 years. During that time the group has progressed from preparations for the BRAHMS experiment at RHIC, through the very exciting early years of RHIC, to great physics on the CMS experiment and finally preparations for the Electron Ion Collider.
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Machine learning methods have shown initial promise in constitutive modeling for single crystals or homogenized polycrystals, delivering notable computational efficiency. However, existing machine learning-based constitutive models often lack generalizability, limiting their application across diverse boundary value problems. This study introduces a thermodynamics-informed artificial neural network model to accelerate rate-tangent crystal plasticity fast Fourier transform simulations for cross-scale deformation behaviors of polycrystals under complex loading. Our model integrates microstructural variability and local interactions effectively. To address local effects in each grain, we employ K-means clustering to group Gauss points within the microstructure into clusters assumed to be in similar mechanical states. This approach, based on self-clustering analysis, extends model scope from macroscopic stress response to the granular level, capturing mechanical responses and orientation evolution across grains. This reduces the number of nonlinear problems to solve, with cluster responses propagated throughout each group. The thermodynamics-based artificial neural network-extracted features are further processed using local material state clusters to account for history-dependent deformation and evolving microstructures. Additionally, representative volume element simulations with rate-tangent crystal plasticity fast Fourier transform provide reliable datasets for model training. The proposed model demonstrates high efficiency, accuracy, self-consistency, and enhanced generalizability in predicting strain–stress responses and orientation evolution at both individual grain and aggregate scales under complex loading conditions, such as biaxial tension and arbitrary loading scenarios.
Precise metal-protein coordination by design remains a considerable challenge. Polydentate, high-metal-affinity protein modifications, both chemical and recombinant, can enable metal localization. However, these constructs are often bulky, conformationally and stereochemically ill-defined, or coordinately saturated. Here, we expand the biomolecular metal-coordination toolbox with the irreversible attachment to cysteine of bis(1-methylimidazol-2-yl)ethene (“BMIE”), which generates a compact imidazole-based metal-coordinating ligand. Conjugate additions of small-molecule thiols (thiocresol and N-Boc-Cys) with BMIE confirm general thiol reactivity. The BMIE adducts are shown to complex the divalent metal ions Cu ++ and Zn ++ in bidentate (N 2 ) and tridentate (N 2 S*) coordination geometries. Cysteine-targeted BMIE modification (>90% yield at pH 8.0) of a model protein, the S203C variant of carboxypeptidase G2 (CPG2), measured with ESI-MS, confirms its utility as a site-selective bioconjugation method. ICP-MS analysis confirms mono-metallation of the BMIE-modified CPG2 protein with Zn ++ , Cu ++ , and Co ++ . EPR characterization of the BMIE-modified CPG2 protein reveals the structural details of the site selective 1:1 BMIE-Cu ++ coordination and symmetric tetragonal geometry under physiological conditions and in the presence of various competing and exchangeable ligands (H 2 O/HO – , tris, and phenanthroline). An X-ray protein crystal structure of BMIE-modified CPG2-S203C demonstrates that the BMIE modification is minimally disruptive to the overall protein structure, including the carboxypeptidase active sites, although Zn ++ metalation could not be conclusively discerned at the resolution obtained. The carboxypeptidase catalytic activity of BMIE-modified CPG2-S203C was also assayed and found to be minimally affected. Finally, these features, combined with ease of attachment, define the new BMIE-based ligation as a versatile metalloprotein design tool, and enable future catalytic and structural applications.
Abstract The nature of the insulator-to-metal phase transition in vanadium dioxide (VO 2 ) is one of the longest-standing problems in condensed-matter physics. Ultrafast spectroscopy has long promised to determine whether the transition is primarily driven by the electronic or structural degree of freedom, but measurements to date have been stymied by their sensitivity to only one of these components and/or their limited temporal resolution. Here we use ultra-broadband few-femtosecond pump-probe spectroscopy to resolve the electronic and structural phase transitions in VO 2 at their fundamental time scales. Our experiments show that the system transforms into a bad-metallic phase within 10 fs after photoexcitation, but requires another 100 fs to complete the transition, during which we observe electronic oscillations and a partial re-opening of the bandgap, signalling a transient semi-metallic state. Comparisons with tensor-network simulations and density-functional theory calculations show these features result from an unexpectedly fast structural transition, in which the vanadium dimers separate and untwist with two different timescales. Our results resolve the structural and electronic nature of the light-induced phase transition in VO 2 and establish ultra-broadband few-femtosecond spectroscopy as a powerful tool for studying quantum materials out of equilibrium.
Proteins have shown promise as therapeutics and diagnostics, but their effectiveness is limited by our inability to spatially target their activity. To overcome this limitation, we developed a computationally guided method to design inactive proenzymes or zymogens, which are activated through cleavage by a protease. Since proteases are differentially expressed in various tissues and disease states, including cancer, these proenzymes could be targeted to the desired microenvironment. We tested our method on the therapeutically relevant protein carboxypeptidase G2 (CPG2). We designed Pro-CPG2s that are inhibited by 80 to 98% and are partially to fully reactivatable following protease treatment. The developed methodology, with further refinements, could pave the way for routinely designing protease-activated protein-based therapeutics and diagnostics that act in a spatially controlled manner. Confining the activity of a designed protein to a specific microenvironment would have broad-ranging applications, such as enabling cell type-specific therapeutic action by enzymes while avoiding off-target effects. While many natural enzymes are synthesized as inactive zymogens that can be activated by proteolysis, it has been challenging to redesign any chosen enzyme to be similarly stimulus responsive. Here, we develop a massively parallel computational design, screening, and next-generation sequencing-based approach for proenzyme design. For a model system, we employ carboxypeptidase G2 (CPG2), a clinically approved enzyme that has applications in both the treatment of cancer and controlling drug toxicity. Detailed kinetic characterization of the most effectively designed variants shows that they are inhibited by ∼80% compared to the unmodified protein, and their activity is fully restored following incubation with site-specific proteases. Introducing disulfide bonds between the pro- and catalytic domains based on the design models increases the degree of inhibition to 98% but decreases the degree of restoration of activity by proteolysis. A selected disulfide-containing proenzyme exhibits significantly lower activity relative to the fully activated enzyme when evaluated in cell culture. Structural and thermodynamic characterization provides detailed insights into the prodomain binding and inhibition mechanisms. The described methodology is general and could enable the design of a variety of proproteins with precise spatial regulation.
ABSTRACT We present the bright (Vmag = 9.12), multiplanet system TOI-431, characterized with photometry and radial velocities (RVs). We estimate the stellar rotation period to be 30.5 ± 0.7 d using archival photometry and RVs. Transiting Exoplanet Survey Satellite (TESS) objects of Interest (TOI)-431 b is a super-Earth with a period of 0.49 d, a radius of 1.28 ± 0.04 R⊕, a mass of 3.07 ± 0.35 M⊕, and a density of 8.0 ± 1.0 g cm−3; TOI-431 d is a sub-Neptune with a period of 12.46 d, a radius of 3.29 ± 0.09 R⊕, a mass of $9.90^{+1.53}_{-1.49}$ M⊕, and a density of 1.36 ± 0.25 g cm−3. We find a third planet, TOI-431 c, in the High Accuracy Radial velocity Planet Searcher RV data, but it is not seen to transit in the TESS light curves. It has an Msin i of $2.83^{+0.41}_{-0.34}$ M⊕, and a period of 4.85 d. TOI-431 d likely has an extended atmosphere and is one of the most well-suited TESS discoveries for atmospheric characterization, while the super-Earth TOI-431 b may be a stripped core. These planets straddle the radius gap, presenting an interesting case-study for atmospheric evolution, and TOI-431 b is a prime TESS discovery for the study of rocky planet phase curves.
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We demonstrate nonlinear compression of mid-infrared pulses from a Cr:ZnSe chirped-pulse amplifier using a gas-filled stretched hollow-core fiber followed by bulk-material compression. Starting from 90 fs, 2.45 µm pulses with 5.3 mJ energy, spectral broadening in the gas-filled capillary combined with optimized dispersion management enables compression to 15 fs, less than two optical cycles at 2.45 µm, with 3.3 mJ pulse energy, corresponding to a peak power of approximately 0.12 TW. The simplicity of the approach, based on a single hollow-core fiber stage and bulk dispersion compensation, makes it scalable to higher energies and establishes a robust route to mid-infrared drivers for high harmonic generation and attosecond applications.
Capturing chemical dynamics in real time is a central goal of ultrafast science, necessitating measurements fast enough to track atomic motion on few-femtosecond timescales with high precision. We present time-resolved hard X-ray scattering that meets these criteria by combining 7 fs full-width at half maximum (FWHM) near-infrared laser pulses with sub10 fs FWHM hard X-ray pulses from a free-electron laser. Using heavy water’s electronic response to strong-field ionization as a benchmark, we achieve a sub-8 fs FWHM instrument response function. These optical pump X-ray probe measurements enable direct observation of chemical dynamics with angstrom spatial and few-fs temporal resolution.
Accurate and reproducible screening of the electrocatalytic activity of novel materials for Oxygen Evolution Reaction (OER) and Hydrogen Evolution Reaction (HER) requires establishing an easily adoptable harmonized testing protocol. Herein, we describe a robust, instrumentation-independent testing technique utilizing a three-electrode cell with a fully immersed working electrode. Compared to rotating disk electrode (RDE) techniques, this protocol produces current densities close to those obtained in real electrolyzers and eliminates the usage of the expensive RDE apparatus.
We report the discovery of TOI-677 b, first identified as a candidate in light curves obtained within Sectors 9 and 10 of the Transiting Exoplanet Survey Satellite (TESS) mission and confirmed with radial velocities. TOI-677 b has a mass of M{sub p} = 1.236{sub −0.067}{sup +0.069} M{sub J}, a radius of R{sub P} = 1.170±0.03 R{sub J}, and orbits its bright host star (V = 9.8 mag) with an orbital period of 11.23660±0.00011 d, on an eccentric orbit with e=0.435±0.024. The host star has a mass of M{sub ⋆} = 1.181±0.058 M{sub ⊙}, a radius of R{sub ⋆} = 1.28{sub −0.03}{sup +0.03} R{sub ⊙}, an age of 2.92{sub −0.73}{sup +0.80} Gyr and solar metallicity, properties consistent with a main-sequence late-F star with T{sub eff}=6295±77 K. We find evidence in the radial velocity measurements of a secondary long-term signal, which could be due to an outer companion. The TOI-677 b system is a well-suited target for Rossiter–Mclaughlin observations that can constrain migration mechanisms of close-in giant planets.
We report the discovery of an intermediate-mass transiting brown dwarf (BD), TOI-503b, from the TESS mission. TOI-503b is the first BD discovered by TESS, and it has circular orbit around a metallic-line A-type star with a period of P = 3.6772 ± 0.0001 days. The light curve from TESS indicates that TOI-503b transits its host star in a grazing manner, which limits the precision with which we measure the BD’s radius (R{sub b}=1.34{sub −0.15}{sup +0.26}R{sub J}). We obtained high-resolution spectroscopic observations with the FIES, Ondřejov, PARAS, Tautenburg, and TRES spectrographs, and measured the mass of TOI-503b to be M {sub b} = 53.7 ± 1.2 M{sub J}. The host star has a mass of M {sub ⋆} = 1.80 ± 0.06 M {sub ⊙}, a radius of R {sub ⋆} = 1.70 ± 0.05R {sub ⊙}, an effective temperature of T {sub eff} = 7650 ± 160 K, and a relatively high metallicity of 0.61 ± 0.07 dex. We used stellar isochrones to derive the age of the system to be ∼180 Myr, which places its age between that of RIK 72b (a ∼10 Myr old BD in the Upper Scorpius stellar association) and AD 3116b (a ∼600 Myr old BD in the Praesepe cluster). Given the difficulty in measuring the tidal interactions between BDs and their host stars, we cannot precisely say whether this BD formed in situ or has had its orbit circularized by its host star over the relatively short age of the system. Instead, we offer an examination of plausible values for the tidal quality factor for the star and BD. TOI-503b joins a growing number of known short-period, intermediate-mass BDs orbiting main-sequence stars, and is the second such BD known to transit an A star, after HATS-70b. With the growth in the population in this regime, the driest region in the BD desert (35--55M{sub J}sin i) is reforesting.
We report the discovery of four transiting giant planets around K dwarfs. The planets HATS-47b, HATS-48Ab, HATS-49b, and HATS-72b have masses of 0.369{sub −0.021}{sup +0.031} M{sub J}, 0.243{sub −0.030}{sup +0.022} M{sub J}, 0.353{sub −0.027}{sup +0.038} M{sub J}, and 0.1254±0.0039 M{sub J}, respectively, and radii of 1.117±0.014 R{sub J}, 0.800±0.015 R{sub J}, 0.765±0.013 R{sub J}, and 0.7224±0.0032 R{sub J}, respectively. The planets orbit close to their host stars with orbital periods of 3.9228 days, 3.1317 days, 4.1480 days, and 7.3279 days, respectively. The hosts are main-sequence K dwarfs with masses of 0.674{sub −0.012}{sup +0.016} M{sub ⊙}, 0.7279 ±0.0066 M{sub ⊙}, 0.7133±0.0075 M{sub ⊙}, and 0.7311±0.0028, and with V-band magnitudes of V=14.829±0.010, 14.35±0.11, 14.998±0.040 and 12.469±0.010. The super-Neptune HATS-72b (a.k.a. WASP-191b and TOI 294.01) was independently identified as a transiting planet candidate by the HATSouth, WASP, and TESS surveys, and we present a combined analysis of all of the data gathered by each of these projects (and their follow-up programs). An exceptionally precise mass is measured for HATS-72b thanks to high-precision radial velocity (RV) measurements obtained with VLT/ESPRESSO, FEROS, HARPS, and Magellan/PFS. We also incorporate TESS observations of the warm Saturn–hosting systems HATS-47 (a.k.a. TOI 1073.01), HATS-48A, and HATS-49. HATS-47 was independently identified as a candidate by the TESS team, while the other two systems were not previously identified from the TESS data. The RV orbital variations are measured for these systems using Magellan/PFS. HATS-48A has a resolved [[Formula]] neighbor in Gaia DR2, which is a common-proper-motion binary star companion to HATS-48A with a mass of 0.22 M{sub ⊙} and a current projected physical separation of ∼1400 au.
We report the discovery of HATS-71b, a transiting gas giant planet on a P=3.7955 day orbit around a G=15.35 mag M3 dwarf star. HATS-71 is the coolest M dwarf star known to host a hot Jupiter. The loss of light during transits is 4.7%, more than in any other confirmed transiting planet system. The planet was identified as a candidate by the ground-based HATSouth transit survey. It was confirmed using ground-based photometry, spectroscopy, and imaging, as well as space-based photometry from the NASA Transiting Exoplanet Survey Satellite mission (TIC 234523599). Combining all of these data, and utilizing Gaia DR2, we find that the planet has a radius of 1.024±0.018 R{sub J} and mass of 0.37 ±0.24 M{sub J} (95% confidence upper limit of <0.80 M{sub J}), while the star has a mass of 0.4861±0.0060 M{sub ⊙} and a radius of 0.4783±0.0060 R{sub ⊙}.
We report the discovery of two intermediate-mass transiting brown dwarfs (BDs), TOI-569b and TOI-1406b, from NASA’s Transiting Exoplanet Survey Satellite mission. TOI-569b has an orbital period of P = 6.55604 ± 0.00016 days, a mass of M {sub b} = 64.1 ± 1.9 M{sub J}, and a radius of R {sub b} = 0.75 ± 0.02 R{sub J}. Its host star, TOI-569, has a mass of M {sub ⋆} = 1.21 ± 0.05 M{sub ⊙}, a radius of R {sub ⋆} = 1.47 ± 0.03 R{sub ⊙}, [Fe/H]=+0.29±0.09 dex, and an effective temperature of T {sub eff} = 5768 ± 110 K. TOI-1406b has an orbital period of P = 10.57415 ± 0.00063 days, a mass of M {sub b} = 46.0 ± 2.7 M{sub J}, and a radius of R {sub b} = 0.86 ± 0.03 R{sub J}. The host star for this BD has a mass of M {sub ⋆} = 1.18 ± 0.09 M{sub ⊙}, a radius of R {sub ⋆} = 1.35 ± 0.03 R{sub ⊙}, [Fe/H]=−0.08±0.09 dex, and an effective temperature of T {sub eff} = 6290 ± 100 K. Both BDs are in circular orbits around their host stars and are older than 3 Gyr based on stellar isochrone models of the stars. TOI-569 is one of two slightly evolved stars known to host a transiting BD (the other being KOI-415). TOI-1406b is one of three known transiting BDs to occupy the mass range of 40–50 M{sub J} and one of two to have a circular orbit at a period near 10 days (with the first being KOI-205b). Both BDs have reliable ages from stellar isochrones, in addition to their well-constrained masses and radii, making them particularly valuable as tests for substellar isochrones in the BD mass–radius diagram.
We report the discovery of a warm Neptune and a hot sub-Neptune transiting TOI-421 (BD-14 1137, TIC 94986319), a bright (V = 9.9) G9 dwarf star in a visual binary system observed by the Transiting Exoplanet Survey Satellite (TESS) space mission in Sectors 5 and 6. We performed ground-based follow-up observations—comprised of Las Cumbres Observatory Global Telescope transit photometry, NIRC2 adaptive optics imaging, and FIbre-fed Echellé Spectrograph, CORALIE, High Accuracy Radial velocity Planet Searcher, High Resolution Échelle Spectrometer, and Planet Finder Spectrograph high-precision Doppler measurements—and confirmed the planetary nature of the 16 day transiting candidate announced by the TESS team. We discovered an additional radial velocity signal with a period of five days induced by the presence of a second planet in the system, which we also found to transit its host star. We found that the inner mini-Neptune, TOI-421 b, has an orbital period of P{sub b} = 5.19672 ± 0.00049 days, a mass of M{sub b} = 7.17 ± 0.66 M{sub ⊕}, and a radius of R{sub b} = 2.68{sub −0.18}{sup +0.19} R{sub ⊕}, whereas the outer warm Neptune, TOI-421 c, has a period of P{sub c} = 16.06819 ± 0.00035 days, a mass of M{sub c} = 16.42{sub −1.04}{sup +1.06} M{sub ⊕}, a radius of R{sub c} = 5.09{sub −0.15}{sup +0.16} R{sub ⊕}, and a density of ρ{sub c} = 0.685{sub −0.072}{sup +0.080} g cm{sup −3}. With its characteristics, the outer planet (ρ{sub c} = 0.685{sub −0.072}{sup +0.080} g cm{sup −3}) is placed in the intriguing class of the super-puffy mini-Neptunes. TOI-421 b and TOI-421 c are found to be well-suited for atmospheric characterization. Our atmospheric simulations predict significant Lyα transit absorption, due to strong hydrogen escape in both planets, as well as the presence of detectable CH{sub 4} in the atmosphere of TOI-421 c if equilibrium chemistry is assumed.
We report the discovery of TOI 694 b and TIC 220568520 b, two low-mass stellar companions in eccentric orbits around metal-rich Sun-like stars, first detected by the Transiting Exoplanet Survey Satellite (TESS). TOI 694 b has an orbital period of 48.05131 ± 0.00019 days and eccentricity of 0.51946 ± 0.00081, and we derive a mass of 89.0 ± 5.3 M{sub Jup} (0.0849 ± 0.0051 M{sub ⊙}) and radius of 1.111 ± 0.017 R{sub Jup} (0.1142 ± 0.0017 R{sub ⊙}). TIC 220568520 b has an orbital period of 18.55769 ± 0.00039 days and eccentricity of 0.0964 ± 0.0032, and we derive a mass of 107.2 ± 5.2 M{sub Jup} (0.1023 ± 0.0050 M{sub ⊙}) and radius of 1.248 ± 0.018 R{sub Jup} (0.1282 ± 0.0019 R{sub ⊙}). Both binary companions lie close to and above the hydrogen-burning mass threshold that separates brown dwarfs and the lowest-mass stars, with TOI 694 b being 2σ above the canonical mass threshold of 0.075 M{sub ⊙}. The relatively long periods of the systems mean that the magnetic fields of the low-mass companions are not expected to inhibit convection and inflate the radius, which according to one leading theory is common in similar objects residing in short-period tidally synchronized binary systems. Indeed we do not find radius inflation for these two objects when compared to theoretical isochrones. These two new objects add to the short but growing list of low-mass stars with well-measured masses and radii, and highlight the potential of the TESS mission for detecting such rare objects orbiting bright stars.