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Wearable device-based health equivalence of different physical activity intensities against mortality, cardiometabolic disease, and cancer
Abstract Current conventions, partly derived from self-reported data, typically equate 1 minute of vigorous physical activity (VPA) to 2 minutes of moderate physical activity (MPA). Using accelerometer-derived intensity classification in 73,485 UK Biobank participants (mean follow-up: 8.0 [1.0] years), we assess the equivalence of light activity (LPA) and MPA to 1 minute of VPA for all-cause (ACM) and cardiovascular (CVD) mortality, major adverse cardiovascular events (MACE), type 2 diabetes, and cancer outcomes. For a standardised 5%–35% risk reduction, the median MPA equivalent per minute of VPA is 4.1 (ACM, 95% CI: 4.1–4.2), 7.8 (CVD mortality, 7.7-8.0), 5.4 (MACE, 5.3–5.5), 9.4 (type 2 diabetes, 9.3-9.6), and 3.5 (cancer mortality, 3.4-3.5) minutes. For non-cancer outcomes, the median LPA equivalent per 1 minute of VPA ranges from 53 (ACM) to 94 minutes (type 2 diabetes), reflecting generally weaker dose-response curves of LPA with all outcomes. These findings indicate a substantial departure from self-reported estimates and support integrating device-based equivalence into guidelines and wearables.
Robust Kirkwood–Buff inversion in complex mixtures via reciprocal-space methods
Understanding the relationship between microscopic structure and macroscopic thermodynamic properties is a central challenge in the study of complex fluids. The Kirkwood–Buff (KB) theory offers an elegant and powerful framework for bridging this gap by relating integrals over pair correlation functions to measurable thermodynamic quantities. In multicomponent systems, KB integrals connect directly to derivatives of thermodynamic potentials, including chemical potentials derivatives, partial molar volumes, and isothermal compressibility. While several computational methods exist to estimate KB integrals from molecular simulations, their application often demands careful treatment of finite-size effects and explicit extrapolation to the thermodynamic limit. Recently, alternative strategies based on the analysis of partial structure factors in reciprocal space have been proposed. Unlike real-space approaches, reciprocal-space methods avoid the additional truncation artifacts associated with direct integration or fluctuations in subensemble. They evaluate density fluctuations across the entire simulation box, fully accounting for periodic boundary conditions rather than relying on subdomains. As a result, these methods offer a compelling alternative, providing enhanced numerical stability for estimating KB integrals in complex mixtures. In this work, we extend, compare and validate these methods using binary and quaternary Lennard-Jones mixtures, as well as realistic molecular systems such as hexane–ethanol, water–urea, and aqueous NaCl mixtures. Our results provide practical guidelines for computing KB integrals and associated thermodynamic properties from canonical ensemble simulations, including recommendations on reciprocal-space extrapolation, uncertainty estimation, and linear algebra formulations of thermodynamic derivatives.
Current progress and research needs to protect children’s environmental health
Sensitive, high-throughput, metabolic analysis by molecular sensors on the membrane surface of mother yeast cells
Accelerating correlated wave function calculations with hierarchical matrix compression of the two-electron integrals
Leveraging matrix sparsity has proven to be a fruitful strategy for accelerating quantum chemical calculations. Here, we present the hierarchical SOS-MP2 algorithm, which uses hierarchical matrix (H2) compression of the electron repulsion integral (ERI) tensor to reduce both time and space complexity. This approach is based on the atomic orbital Laplace transform MP2 calculations, leveraging the data-sparsity of the ERI tensor and the element-wise sparsity of the energy-weighted density matrices. The H2 representation approximates the ERI tensor in a block low-rank form, taking advantage of the inherent low-rank nature of the repulsion integrals between distant sets of atoms. The resulting algorithm enables the calculation of the Coulomb-like term of the MP2 energy with a theoretical time complexity of O(N2logN) and a space complexity of O(N2logN), where N denotes the number of basis functions. Numerical tests show asymptotic time and space complexities better than O(N2) for both linear alkanes and three-dimensional water clusters.
Correction for Sakuma et al., Liver lipid droplet cholesterol content is a key determinant of metabolic dysfunction–associated steatohepatitis
Transient rapamycin treatment avoids unwanted host immune responses toward AAV-delivered anti-HIV antibodies
Phase diagram of CO2-I/III from molecular dynamics simulation using a PBE0-accuracy machine learning potential
We employ the PBC-GEBF-AL workflow, integrating active learning (AL), the linear-scaling generalized energy-based fragmentation approach under periodic boundary conditions (PBC-GEBF), and multiTPU-OPES enhanced sampling, to create a PBE0-D3(BJ)/aug-cc-pVDZ-accuracy machine learning potential for studying the carbon dioxide (CO2) molecular crystal phase diagram. Based on up to 170 ns MLP-based multiTPU-OPES simulations, we obtain the phase diagram across a wide temperature range (250–700 K) and pressure range (10.5–14.0 GPa). It suggests a CO2-I/III coexistence line peaks at ∼12.3 GPa, 525 K, with a negative slope at higher temperatures, closely matching experimental I/III and I/VII transition pressures. Trajectory analysis revealed a concerted CO2-I/III transition mechanism driven by molecular rotation, lattice deformation, and non-monotonic volume changes (expansion followed by contraction). We propose a new Cmca space group structure for the true CO2-III phase, characterized by molecules tilted relative to the ac plane and lattice parameters a > b. It differs from the reported CO2-III structure determined by powder x-ray diffraction but closely resembles the CO2-VII crystal, where CO2 molecules are aligned parallel to the ac plane. This proposed tilted Cmca structure coexists with CO2-VII at high temperatures. We conject that CO2-III and CO2-VII belong to the same phase, with the discrepancies in their experimental Raman spectra primarily caused by slight structural changes due to the thermal effect. This work provides deeper insights into CO2 phase transitions and establishes a generalizable strategy for high-precision MLPs in complex rare event systems.
Operation Warp Speed offers a roadmap for improving the efficiency of bench to bedside medical advances
GHz-rate optical phase shift in light-matter interaction-engineered, silicon-ferroelectric nematic liquid crystals
Abstract Organic electro-optic materials have demonstrated promising performance in developing electro-optic phase shifters. Their integration with other silicon photonic processes, nanofabrication complexities, and durability remains to be developed. While the required poling step in electro-optic polymers limits their potential and large-scale utilization, devices made of paraelectric nematic liquid crystals suffer from slow bandwidth. In ferroelectric nematic liquid crystals, we report an additional GHz-fast phase shift that ultimately allows for significant second-order nonlinear optical coefficients related to the Pockels effect. It avoids poling issues and can pave the way for hybrid silicon-organic systems with CMOS foundry compatibility. We report DC and AC modulation efficiencies of ≈ 0.25 V ⋅ mm (from liquid crystal orientation) and ≈ 25.7 V ⋅ mm (from the Pockels effect), respectively, an on-chip insertion loss of ≈ 2.6 dB, and an electro-optic bandwidth of f −6dB>4.18 GHz, employing improved light-matter interaction in a waveguide architecture that calls for only one lithography step.
On the discretization error of the discrete generalized quantum master equation
The transfer tensor method (TTM) [Cerrillo and Cao, Phys. Rev. Lett. 112, 110401 (2014)] can be considered a discrete-time formulation of the Nakajima–Zwanzig quantum master equation (NZ-QME) for modeling non-Markovian quantum dynamics. A recent paper [Makri, J. Chem. Theory Comput. 21, 5037 (2025)] raised concerns regarding the consistency of the TTM discretization, particularly a spurious term at the initial time t = 0. This work presents a detailed analysis of the discretization structure of the TTM, clarifying the origin of the initial-time correction and establishing a consistent relationship between the TTM discrete-time memory kernel KN and the continuous-time NZ-QME kernel K(NΔt). This relationship is validated numerically using the spin-boson model, demonstrating convergence of reconstructed memory kernels and accurate dynamical evolution as Δt → 0. While the TTM provides a consistent discretization, we note that alternative schemes are also viable, such as the midpoint derivative/midpoint integral scheme proposed in Makri’s work. The relative performance of various schemes for either computing accurate K(NΔt) from exact dynamics or obtaining accurate dynamics from exact K(NΔt) warrants further investigation.
Forest biodiversity increases productivity via complementarity from greater canopy structural complexity
The horizontal distribution and vertical stratification of tree crowns can affect light interception and tree growth, thus driving forest productivity and carbon storage. However, how canopy structure is affected by tree diversity and thus can mediate its effects on productivity remains unclear. Using 4-y consecutive unmanned aerial vehicle-borne light detection and ranging and ground-based growth measurements from 482 plots and 38,088 trees, 11 to 15 y after planting, within a large-scale forest biodiversity experiment in southeast China, we found that increased canopy structural complexity consistently explains the positive effects of tree diversity on productivity. Species complementarity was the main mediator of diversity-enhanced productivity, with the positive complementarity effects strengthening over time. Our study underscores the importance of establishing multispecies forest communities with complex canopy structure to maximize productivity and carbon sequestration in forest ecosystems.
Soft bioelectronics embedded with self-confined tetrahedral DNA circuit for high-fidelity chronic wound monitoring
Prognostic Role of Myocarditis-Like Episodes and Their Treatment in Patients With Pathogenic Desmoplakin Variants
BACKGROUND: Inflammatory, myocarditis-like episodes precede and are associated with higher risk of sustained ventricular arrhythmias and heart failure in patients with pathogenic or likely pathogenic desmoplakin (DSP) variants. Whether the recurrence and treatment of myocarditis-like episodes influence the outcomes in this population is unknown. This study aimed to assess the prognostic impact of the recurrence and treatment of myocarditis-like episodes in patients with pathogenic or likely pathogenic DSP variants. METHODS: The study was designed as an observational cohort study using all patients with pathogenic or likely pathogenic DSP variants in the DSP -ERADOS Network ( Desmopakin Specific Effort for a Rare Disease Outcome Study) enrolled at 31 institutions up until April 30, 2024. Survival from ventricular arrhythmia and heart failure end points and recurrent myocarditis-like episodes was evaluated for both first and recurrent documented myocarditis-like episodes and the impact of immunosuppressive treatment on outcomes assessed. RESULTS: A total of 1014 patients with pathogenic or likely pathogenic DSP variants (62.4% female; mean age, 40.4±17.4 years; 47.1% probands) were included. Among them, 177 individuals (17.5%) experienced ≥1 documented myocarditis-like episode, with 63 of them (35.6%) receiving immunosuppressive treatment. Immunosuppressive treatment of the first documented myocarditis-like episode was associated with reduced risk of ventricular arrhythmia and heart failure outcomes (hazard ratio, 0.18 [95% CI, 0.07–0.45]; P <0.001; and hazard ratio, 0.09 [95% CI, 0.02–0.39; P =0.001, respectively) over a median follow-up of 6.4 years (95% CI, 4.0–10.5). This risk was comparable to that of patients with no history of myocarditis-like episode but did not correlate with a reduction in recurrent episodes after completion of initial immunosuppression (hazard ratio, 0.85 [95% CI, 0.47–1.54]; P =0.599). In contrast, nonsteroidal anti-inflammatory drugs or colchicine treatment did not influence outcomes. CONCLUSIONS: Immunosuppressive treatment of myocarditis-like episodes in DSP patients was associated with improved combined ventricular arrhythmia or heart failure outcomes, supporting future prospective evaluation in DSP cohorts.
Correction for Li et al., Comprehensive tissue deconvolution of cell-free DNA by deep learning for disease diagnosis and monitoring
Author Correction: Multiplex bead assays enable integrated serological surveillance and reveal cross-pathogen vulnerabilities in Zambezia Province, Mozambique
NK-Like CD8+ T Cells: Professional Assassins in Fulminant Myocarditis
Functional diversity in GII.4 norovirus entry: HBGA binding and capsid clustering dynamics
Human noroviruses (HuNoVs), especially GII.4 strains, are the leading cause of acute viral gastroenteritis worldwide, yet no approved vaccines or antivirals exist. The pandemic GII.4 Sydney 2012 strain enters cells via membrane wounding and clathrin-independent carrier-mediated endocytosis, but it is unclear whether this entry mechanism is conserved across GII.4 variants. We compared early binding and entry of multiple GII.4 variants using wild-type and mutant GII.4 virus-like particles (VLPs) and modified human intestinal enteroid cultures. Only a subset of GII.4 variants, including GII.4 Sydney, form distinct, histo-blood group antigen (HBGA)-dependent capsid clusters on the cell surface. Clustering strains display significantly enhanced membrane wounding and endocytosis compared to nonclustering strains and outcompete nonclustering strains in replication assays exhibited by complete inhibition of GII.4 Sydney replication. Using mutant VLPs and an HBGA nonbinding mutant (R345A), we identified two residues, V333 and R339, in the VP1 protruding domain as critical mediators of clustering and entry. Mutations of these residues disrupt clustering and endocytosis without affecting HBGA binding, suggesting a role in postattachment processes. While clustering and endocytosis are contingent upon VLP binding to HBGAs, inhibitor studies show they are independent of host protein glycosylation and are driven by lipid raft remodeling regulated by cholesterol and ceramides. Quantitative analyses across multiple GII.4 variants reveal an apparent dichotomy between clustering and nonclustering phenotypes, with clustering variants exhibiting higher entry competence. This distinction offers insight into strain-specific cell entry mechanisms and may aid in identifying the elusive proteinaceous HuNoV cellular receptor(s) supporting targeted therapeutic development.