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关键词： Functionalized multi-walled carbon nanotubes   HIF-1α protein   Local curvature   SCC-DFTB   Activation barriers  

摘要：

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  Curved COOH-N-MWCNT supercells were built from TEM observations.
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  HIF-1α binding energy weakly depends on nanotube curvature.
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  HIF-1α attachment is nearly barrierless in concave regions.
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  Convex regions exhibit activation barriers up to 0.35 eV.
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  Local curvature governs HIF-1α adsorption kinetics on COOH-N-MWCNTs.

关键词： Immune checkpoint   PD-1/PD-L1 inhibitors   T cell activation   Thiazole derivatives  

摘要： Immune Checkpoint Inhibitors (ICIs) targeting the PD-1/PD-L1 axis have improved the clinical outcomes and revolutionized oncology treatment. However, monoclonal antibody (mAb)-based ICIs are limited by high production and treatment cost, poor oral bioavailability, limited tumor penetration, and immune-related adverse effects. To address this, here we have designed, synthesized, and evaluated a series of new thiazole-biphenyl-containing small molecules (15a-j, 16a-n, and 17a-y) targeting the PD-1/PD-L1 interface. Among all, compounds 17t and 17h were identified as potential PD-1/PD-L1 inhibitors, restoring T-cell signalling with EC₅₀ values of 513 nM and 215 nM in a cell-based PD-1/PD-L1 blockade functional assay. Isothermal titration calorimetry (ITC) confirmed direct binding of both compounds to PD-L1, with 17h exhibiting stronger affinity (Kd = 1.43 μM) compared to 17t (Kd = 19.8 μM). Consistently, competitive PD-1/PD-L1 ELISA demonstrated dose-dependent disruption of the interaction, with 17h showing higher potency (EC₅₀ = 6.06 μM) than 17t (EC₅₀ = 23.83 μM), confirming effective target engagement. Further, co-culture cytokine induction assay involving MDA-MB-231 and activated PBMCs demonstrated the robust upregulation of pro-inflammatory cytokines (IFN-γ, IL-1α, IL-1β) and the cytolytic protein (perforin), suggesting an effective rescue of the small molecule-mediated T-cell exhaustion. The T-cell cytotoxicity assay revealed that 17t and 17h enhanced T-cell-mediated lysis of cancer cells without intrinsic cytotoxicity against MDA-MB-231 cells, confirming a selective immunomodulatory effect. In addition, structure-based molecular simulations of 17t and 17h revealed a key π–π interaction with Y56, as well as hydrogen bonding with the Y12

关键词： Ecological dynamic regime   Community assembly   Staged nutrient amendment   Keystone species   Groundwater bioremediation  

摘要： Biostimulation through nutrient amendment is a widely used in situ groundwater remediation strategy, yet how nutrient dose and sequence govern microbial community assembly and long-term biodegradation performance remains poorly understood. This study investigated the microbial ecological mechanisms underlying staged ammonium stimulation for 1,4-dioxane biodegradation in the presence of chlorinated solvent co-contaminants (trichloroethylene, 1,1-dichloroethylene, and vinyl chloride). Three treatment trains were compared in soil-groundwater microcosms over 45 days: a low-high-none nutrient sequence (Train 1), a high-none nutrient sequence (Train 2), and a high-none nutrient sequence with bioaugmentation of Mycobacterium austroafricanum JOB-5 (Train 3). Train 1 and Train 3 achieved the highest cumulative 1,4-dioxane removal (∼69% and ∼66%, respectively), while Train 2 remained less effective (∼43%). Community assembly analysis revealed that Train 1 and Train 3 were dominated by deterministic heterogeneous selection, whereas Train 2 reverted toward stochastic drift after nutrient withdrawal. The staged low-high-none nutrient regime in Train 1 functioned as an ecological ratchet, sequentially filtering oligotrophic taxa, enriching copiotrophic degraders (Pseudomonas, Bradyrhizobium, Methylocystis), and guiding the community into a stable, high-function basin of attraction. In Train 3, the bioaugmented strain acted as a keystone catalyst, facilitating cross-feeding and enriching synergistic consortia including methanotrophs (Methylocaldum) and sphingomonads. Ecological dynamic regime analysis confirmed that treatment trains occupied distinct compositional basins while converging toward shared functional enzyme profiles. These findings demonstrate that staged nutrient stimulation, rather than dose alone, critically shapes microbial community trajectories and bioremediation durability in contaminated groundwater.

关键词： Embodiment   Illness identity   Self-reported diabetes management   HbA1c levels   Diabetes distress   Emerging adulthood   Developmental trajectories  

摘要：

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  Embodiment was generally stable during emerging adulthood in young adults with T1D.
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  Three trajectory classes showed individual differences: high, moderate, low embodiment.
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  Classes differed in illness identity, diabetes management, HbA1c, and distress.
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  High embodiment was associated with more positive aspects of illness.
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  Embodiment is important for research and clinical care in emerging adults with T1D.

关键词： Cremasteric reflex   Genitofemoral nerve   Ilioinguinal nerve   Intraoperative neurophysiological monitoring   Spinal cord reflexes  

摘要： To evaluate the feasibility, neurophysiological characteristics, and stimulation and recording parameters of the cremasteric reflex (CMR) in males under general anesthesia.

关键词： Low-pass filter   Subthreshold source follower   Biopotential signal acquisition   Current cancellation   Gain compensation   CMOS analog integrated circuit  

摘要： This paper presents a 4th-order 100-Hz low-pass filter (LPF) for biopotential signal acquisition in 65-nm CMOS. A second-order subthreshold source-follower (SSF) biquad is proposed in which gain compensation (GC) and current cancellation (CC) act simultaneously on the same NMOS pair, addressing two fundamental limitations of the NMOS SSF biquad: the body-effect-induced DC gain loss and the large floating capacitance required at low cutoff frequencies. A small-signal analysis of the combined topology yields closed-form expressions for DC gain, cutoff frequency, quality factor, input-referred noise, and harmonic distortion. The 4th-order filter is realized by cascading a conventional PMOS-SSF biquad with the proposed GC+CC NMOS biquad, operating from a 1.0 V supply in TSMC 65-nm CMOS. Post-layout simulation reports a $-3$ dB cutoff of 97.43 Hz, a DC gain of $+0.20$ dB, total power of 6.93 nW, integrated input-referred noise of 32.46 $\mu$V${}_{\mathrm{rms}}$ over 0.1–100 Hz, and worst-case HD3 of $-55.8$ dB at 10 mV${}_{\mathrm{pp}}$ differential input.

关键词： Carborane anion   Counterion   Luminescence   Phosphorescence   Platinum complexes  

摘要： Six novel cationic Pt(II) phosphorescent complexes, with varying counteranions and featuring a bidentate NHC ancillary ligand and C^N cyclometalating main ligands based on either carbazole-pyridine or phenyl-pyridine motifs, have been synthesized. All complexes were fully characterized by a combination of nuclear magnetic resonance (NMR) spectroscopy, UV-vis absorption and emission spectroscopy, cyclic voltammetry, and density functional theory (DFT) calculations. A systematic study of borate anions (BF₄⁻, BPh₄^-, closo-1-CB₉H₁₀⁻) identified the carborane-based complexes as optimal, as they exhibit the highest overall efficiency in the solid state, effectively suppressing concentration quenching. Beyond developing efficient Pt(II) phosphors, this work establishes rational counteranion selection as a viable strategy to enhance solid-state luminescent performance.

关键词： Bifunctional catalyst   Core–shell structure   Hydroformylation   Magnetic nanoparticles   One-step alcohol synthesis  

摘要： The purpose of the olefin hydroformylation-hydrogenation tandem reaction for alcohol synthesis is to design a highly efficient and stable heterogeneous catalyst. In this study, a novel heterogeneous magnetic nanoparticle-supported rhodium-cobalt bimetallic core–shell catalyst was prepared, which exhibits excellent synergistic catalytic performance and enables a one-step alcohol synthesis process. The magnetic support Fe₃O₄ allows for rapid separation of the catalyst from reaction products under an external magnetic field. The 7.5Co0.5Rh/Fe₃O₄@SiO₂ magnetic core–shell catalyst was successfully prepared by loading active metals via a one-pot impregnation method and performing silica coating using the Stöber method. It shows outstanding olefin conversion (99.71%) and alcohol selectivity (91.17%). The effect of preparation conditions, process conditions, and the universality of substrates were investigated in detail. The catalyst was reused 5 times, and the performance differences between the core–shell catalyst and the traditional impregnated catalyst with the same support, as well as the differences in metal leaching during the reaction, were compared. In addition, the catalyst could participate in the reaction directly without prior reduction, avoiding the additional costs associated with subsequent reduction steps.

关键词： MoSe2 monolayers   Pdn (n = 1–4) clusters   Thermal runaway gases   DFT  

摘要：

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  Pd_n-MoSe₂ was investigated for detecting lithium-ion battery thermal runaway gases.
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  Pd cluster decoration improves the stability, conductivity, and charge-transfer ability of MoSe₂.
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  Pd_n-MoSe₂ exhibits strong and selective adsorption toward H₂, CO, C₂H₂, and C₂H₄ thermal runaway gases.
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  Pd₁- and Pd₄-MoSe₂ show favorable room-temperature H₂ sensing with recovery times of 12.7 s and 318 s.
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  Pd₃- and Pd₄-MoSe₂ show strong C₂H₂ responses, indicating potential for adsorption/capture applications.

关键词： Ammonia   NH3   Absorption spectroscopy   Rovibrational assignments  

摘要： Using an ammonia absorption spectrum recorded at Kitt Peak in 1980, a room temperature empirical list of about 12000 absorption lines has been recently published by Barton et al. for the 8900–10400 cm⁻¹ range (JQSRT 203(2017) 392–397 10.1016/j.jqsrt.2017.03.042). By comparison to a variational line list, BYTe, these authors assigned 642 transitions in the 9400-9850 cm⁻¹ interval. The resulting partially assigned list is reproduced in the current version of the HITRAN database. In the present work, based on a more accurate variational list, C2018, we extend the assignments to 1736 transitions spanning the full 8900–10400 cm⁻¹ region and show that a large part of the previous assignments was incorrect. Most of our assignments are validated by using lower state combination difference relations (LSCD). They correspond to 751 distinct upper states whose empirical energy is provided with a typical uncertainty of 0.001 cm⁻¹. The assigned transitions represent about 59 % of the intensity sum in the region.