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A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals
Boceprevir is an HCV NSP3 inhibitor that was explored as a repurposed drug for COVID-19. It inhibits the SARS-CoV-2 main protease (M Pro ) and contains an α-ketoamide warhead, a P1 β-cyclobutylalanyl moiety, a P2 dimethylcyclopropylproline, a P3 tert-butylglycine, and a P4 N-terminal tert-butylcarbamide. By introducing modifications at all four positions, we synthesized 20 boceprevir-based M Pro inhibitors including PF-07321332 and characterized their M Pro inhibition potency in test tubes (in vitro) and 293T cells (in cellulo). Crystal structures of M Pro bound with 10 inhibitors and cytotoxicity and antiviral potency of 4 inhibitors were characterized as well. Replacing the P1 site with a β-(S-2-oxopyrrolidin-3-yl)-alanyl (Opal) residue and the warhead with an aldehyde leads to high in vitro potency. The original moieties at P2, P3 and the P4 N-terminal cap positions in boceprevir are better than other tested chemical moieties for high in vitro potency. In crystal structures, all inhibitors form a covalent adduct with the M Pro active site cysteine. Here, the P1 Opal residue, P2 dimethylcyclopropylproline and P4 N-terminal tert-butylcarbamide make strong hydrophobic interactions with M Pro , explaining high in vitro potency of inhibitors that contain these moieties. A unique observation was made with an inhibitor that contains a P4 N-terminal isovaleramide. In its M Pro complex structure, the P4 N-terminal isovaleramide is tucked deep in a small pocket of M Pro that originally recognizes a P4 alanine side chain in a substrate. Although all inhibitors show high in vitro potency, they have drastically different in cellulo potency to inhibit ectopically expressed M Pro in human 293T cells. In general, inhibitors with a P4 N-terminal carbamide or amide have low in cellulo potency. This trend is reversed when the P4 N-terminal cap is changed to a carbamate. The installation of a P3 O-tert-butyl-threonine improves in cellulo potency. Three molecules that contain a P4 N-terminal carbamate were advanced to cytotoxicity tests on 293T cells and antiviral potency tests on three SARS-CoV-2 variants. They all have relatively low cytotoxicity and high antiviral potency with EC 50 values around 1 μM. A control compound with a nitrile warhead and a P4 N-terminal amide has undetectable antiviral potency. Based on all observations, we conclude that a P4 N-terminal carbamate in a boceprevir derivative is key for high antiviral potency against SARS-CoV-2.
Patient Reported Outcome Measures for Major Lower Limb Amputation Caused by Peripheral Artery Disease or Diabetes: A Systematic Review
Not Available
From models to reality: a systematic review on simulated and measured residential heat pump energy savings
High-performance HVAC solutions are central to residential energy management. A substantial share of these are electric, reversible-cycle systems, with heat pumps representing the largest portion of current and near-term adoption. This review synthesizes peer-reviewed and grey literature on residential space heating and cooling heat pumps. The academic literature is dominated by modeling (73.8%), with limited field measurement (13.1%). Grey literature from United States serve as a supplemental resource providing measured savings. Conversions from electric-resistance heating consistently show the largest site energy reductions, while oil/propane baselines yield moderate savings, and gas baseline scenario often deliver small and region-dependent savings. This study cross-checks the grey literature measured data with simulation data filtered from the ResStock dataset. The comparison indicates a discrepancy between simulations and measured data: simulated site EUIs are typically lower than measured EUIs, but percentage energy savings fall in similar ranges, implying simulations capture directional effects while underestimating energy use. Factors associated with variability and model–measurement differences include system characterization and control representation (e.g., backup heat engagement, thermostat/setpoint strategies, commissioning/installation quality), occupant behavior, weather normalization, metering scope, and envelope characterization. This paper also outlines the proposed methodology for comparing simulation and measured data for heat pumps. It emphasizes the metrics used for comparison and units harmonization, building characteristics matching, and compact metadata are needed for simulations to match measured data. The proposed methodology is expected to improve the credibility of simulated savings as measured evidence grows.
A systematic solution to quantify economic values of vehicle grid integration
We report Vehicle-Grid-Integration (VGI) supplies one of the potential benefit extensions for electric vehicles (EVs) to make use of their parking time, which enables the EVs to provide grid services while still meeting consumer driving needs. However, the costs, benefits and risks of VGI still remain unclear, which limits the development of the VGI to promote the interaction between the EV and grid. In this study, we propose an integrated framework to quantify and utilize the aggregate flexibility of the EVs to supply the grid services in electricity markets. The integrated solution includes five sub-modules that cover end-to-end functionalities from individual EV energy consumption estimation to final monetary values calculation of providing grid services. Both wholesale market and local level charging management are formulated in the optimization module. A predictive control algorithm is proposed to allocate power to individual vehicles in real time, considering uncertainties from dispatch signal and travel behavior. Simulation results from 10,000 EVs indicate that the proposed optimization methods can significantly reduce the system cost in both wholesale market and retail market. Local tariff optimization reduces the electricity cost by 24.4% compared to uncontrolled charging. Wholesale market optimization results show that $\$$691 and $\$$255 revenues can be captured by each EV in ERCOT and CAISO markets per year, although with a conservative assumption on battery throughput cost at 0.16$\$$/kWh.
A systematic review of machine learning in groundwater monitoring
With increasing concerns about water scarcity, groundwater has become crucial since this resource provides most of the freshwater needs. However, various human and natural activities often contaminate the groundwater, making it unsuitable for use. Over the years, scientists and engineers have used many methods to predict and track groundwater contamination as part of environmental monitoring. Consequently, there is an urgent need for improved methods, particularly in the face of increasing contamination. Machine learning has sometimes been used to monitor groundwater, air quality, and climate. Traditional methods must be improved due to the complexity and large amount of environmental data. This includes using hybrid models that combine traditional and new techniques. Despite the use of machine learning in many scientific areas, there is a lack of comprehensive reviews focusing on its use in environmental monitoring, especially groundwater monitoring. We aim to fill this gap by exploring machine-learning applications in groundwater monitoring. We discuss relevant methods, their limitations, and future potential. We summarize research on automating data processing and model training using groundwater sensor data. Our research underscores the transformative potential of machine learning to revolutionize long-term groundwater monitoring and contamination detection, providing valuable insights for future research and practical applications.
A systematic literature review on residential demand response with a focus on opportunities for low-income communities
Demand Response improves efficiency and grid stability, reducing peak load and total system costs. It can potentially contribute to other societal aspects, including mitigating climate change and improving air quality, health, stress levels, and comfort. This paper reviewed the literature on residential demand response programs in the United States, through the lens of the five energy justice principles, identifying and categorizing a set of 165 papers from 1960 to 2024. As a result, we observe significant progress in distributive justice, however, mostly focused on increasing participation rather than attending specific needs of historically marginalized communities. Concordantly, recognition and procedural justice dimensions are lagging, while cosmopolitan justice studies are scarce, underscoring a need to improve the measurement of impacts resulting from the implementation of demand response programs. Future research opportunities include the consolidation of standardized definitions and metrics, to better understand burdens and needs of diverse residential users. In terms of policy, collection and transparent access to standardized data is required as a condition to the design of flexible, customizable, transparent, and easy to navigate demand response programs. As a result, a better understanding of and engagement with customers has the potential to increase adoption rates, persistence in the program, and overall impacts for the system, households, and society.
A systematic approach to resolve high impedance of multifunctional energy storage composites
Previous work has proposed and characterized the structural and electrical performance of Multifunctional Energy Storage Composite (MESC) structures: structural elements with embedded lithium-ion batteries which were developed by the Structures and Composite Laboratory (SACL) at Stanford University. This work conducts a comprehensive parametric study over the design variables in the manufacturing process to determine the root cause of increased DC impedance compared to commercial pouch cell batteries. Several MESC samples were assembled under various controlled environmental temperatures and pressures. The samples underwent Hybrid Peak Pulse Characterization (HPPC) to approximate the DC impedance as a function of state of charge (SOC). Failure limits of the battery with respect to assembly temperature and pressure were tested, and an MESC manufacturing simulation model was constructed in Abaqus to validate the manufacturing limits. Samples assembled without enough temperature or pressure failed due to a lack of structural integrity or hermetic seal. Conversely, samples which underwent elevated temperatures and pressures resulted in high DC impedance due to nonuniform electrolyte wetting. This work resolves the primary concern of MESC by achieving comparable DC impedance to commercial pouch cells of the same chemistry and testing procedure.
The formation and evolution of the Moon’s crust inferred from the Sm-Nd isotopic systematics of highlands rocks
Ages determined for magnesian and ferroan anorthosite crustal rock suites overlap, suggesting they formed contemporaneously about 4.3–4.5 Ga. A notable exception is the Sm-Nd age previously determined on Mg-suite gabbronorite 67667 which is at least 100 Ma younger than the youngest ferroan anorthosite. New chronologic measurements of 67667 presented here yield concordant Sm-Nd and Rb-Sr mineral isochron ages of 4349 ± 31 Ma and 4368 ± 67 Ma, suggesting the sample is older than previous estimates. Furthermore, a whole rock Sm-Nd isochron of Mg-suite rocks from the Apollo 14, 15, 16, and 17 landing sites yields an age of 4348 ± 25 Ma, indicating that Mg-suite magmatism was widespread and roughly contemporaneous on the lunar nearside. Here, analysis of Sm-Nd internal isochron ages confirms that Mg-suite magmatism was restricted to a period between about 4.33 and 4.35 Ga at the Apollo 14, 15, 16, and 17 landing sites and was synchronous with magmatism at the Apollo 16 site associated with the ferroan anorthosite suite between 4.35 and 4.37 Ga. Magnesian- and ferroan anorthosite suite rocks with ages younger than ~4.33 Ga appear to have experienced slow cooling in the deep lunar interior, so that the ages record when the samples cooled below the closure temperature of the Sm-Nd isotopic system and not the time they crystallized.
Titanium isotope systematics of refractory inclusions: Echoes of molecular cloud heterogeneity
Calcium-aluminum-rich inclusions (CAIs) are highly refractory objects found in different chondrite groups and represent some of the oldest known solids of the Solar System. As such, CAIs provide key information regarding the conditions prevailing in the solar protoplanetary disk as well as subsequent mixing and transport processes. Many studies have investigated CAIs for their isotopic compositions and reported nucleosynthetic isotope anomalies in numerous elements, which are typically explained by the variable incorporation of isotopically highly anomalous presolar phases. However, with the exception of 54 Cr-enriched nanospinels, the exact presolar phases responsible for the isotopic heterogeneities are yet to be identified. To address this issue, we here present in-situ Ti isotopic analyses obtained on a diverse set of CAIs from various CV3 chondrites. In this work, the in-situ measurements were performed by targeting individual mineral phases of 15 CAIs with laser-ablation mass spectrometry and indicate significant inter- and intra-CAI isotopic heterogeneity in the neutron-rich isotope 50 Ti. This is particularly pronounced for primitive fine-grained CAIs, whereas coarse-grained CAIs, which have been subject to melting, exhibit smaller degrees of Ti isotopic heterogeneity. To further investigate this Ti isotopic heterogeneity, we additionally obtained Ti isotopic compositions of sequential acid leachates from two fine-grained and two coarse-grained CAIs derived from CV3 chondrites. In contrast to potential expectations from the first part of the study, we do not observe any significant intra-CAI Ti isotopic heterogeneity between the different leaching steps. The lack of intra-CAI Ti isotopic heterogeneity in the acid leachate samples of this study likely reflects that the leaching procedure is unable to efficiently separate the carriers of isotopically anomalous Ti in CAIs. By comparing the bulk CAI Ti isotope compositions with Ti isotope data for hibonite-rich objects from the literature, we find that the range of Ti isotope compositions recorded by CAIs from various chondrite groups can be accounted for by the averaging of hibonite grains. In turn, the variable Ti isotope compositions of hibonite grains can be explained by the averaging of isotopically diverse presolar grains present in the Sun’s parental molecular cloud. This effect of averaging is statistically supported by the central limit theorem, and the concept has the potential to be useful for other isotopic systems.
Very high cycle fatigue characteristics of laser beam powder bed fused AlSi10Mg: A systematic evaluation of part geometry
This study explores the influence of geometry and part size on defect distribution, melt pool size, and mechanical characteristics in laser beam powder bed fused (LB-PBF) AlSi10Mg. Five distinct geometries—hourglass, small rod, small block, large block, and large rod—were fabricated under identical process parameters. Fully reversed ultrasonic fatigue testing, operating at a frequency of 20 kHz, was conducted to assess the very high cycle fatigue properties. The findings indicated that part geometry had a major impact on the fatigue properties of the material in the very high cycle fatigue regime. Specimens machined from large rods and large blocks had the lowest porosity and highest fatigue resistance. Microstructural analysis indicated that hourglass, small rod, and small block specimens had shallower melt pools and overlap depths compared to other geometries. This observation suggests a higher cooling rate in specimens with smaller cross-sectional areas, leading to the increased presence of entrapped gas pores and a lack of fusion defects. Understanding the relationship between part geometry and fatigue properties in LB-PBF components offers insights for optimizing design and manufacturing processes in additive manufacturing applications.
Tumor Control Probability Modeling and Systematic Review of the Literature of Stereotactic Body Radiation Therapy for Prostate Cancer
Dose escalation improves localized prostate cancer disease control, and moderately hypofractionated external beam radiation is noninferior to conventional fractionation. The evolving treatment approach of ultrahypofractionation with stereotactic body radiation therapy (SBRT) allows possible further biological dose escalation (biologically equivalent dose [BED]) and shortened treatment time.