Miracle-dz/UniFAR-FTUs huggingface dataset:
Formulation and Spectral Reduction of the Dynamical Model of a Circulating Fluidized Bed Combustor

The distributed dynamic model of a circulating fluidized bed combustor in isothermal operation is developed and proposed, consisting of four 1D evolutionary partial differential equations and relevant boundary and initial conditions. The continuum model is then approximated by a finitedifference method to provide a "reference" solution. Then, proper orthogonal decomposition with Galerkin projection is introduced to derive a reduced order model. The POD modes are then tested in the low-order reconstruction of space profiles of the state variables at different times, during the transient and at steady-state. PODbased models prove to be effective, being able to reproduce steadystate with four basis functions. Quantitative accuracy even during the early transient stage is achieved with as little as 24 modes.
A target‐mediated drug disposition population pharmacokinetic model of GC1118, a novel anti‐EGFR antibody, in patients with solid tumors

GC1118 is a monoclonal antibody for epidermal growth factor receptor (EGFR) that is currently under clinical development to treat patients with solid tumors. In this study, the pharmacokinetics (PKs) of GC1118 were modeled in solid tumor patients who received a 2‐h intravenous infusion of GC1118 at 0.3, 1, 3, 5, or 4 mg/kg once‐weekly (Q1W) on days 1, 8, 15, and 22 or 8 mg/kg every other week on days 1 and 15. A target‐mediated drug disposition population PK model adequately described the concentration‐time profiles of GC1118. Monte‐Carlo simulation experiments of the PK profiles and EGFR occupancies (ROs) by GC1118 based on the final model showed that Q1W at 4 or 5 mg/kg will produce a better antitumor effect than Q2W at 8 mg/kg. Because GC1118 was safer at 4 mg/kg than 5 mg/kg in the phase I study, we suggest to test the 4 mg/kg Q1W regimen in further clinical trials with GC1118.
Exploring Large Domain Motions in Proteins Using Atomistic Molecular Dynamics with Enhanced Conformational Sampling

Conformational transitions in multidomain proteins are essential for biological functions. The Apo conformations are typically open and flexible, while the Holo states form more compact conformations stabilized by protein-ligand interactions. Unfortunately, the atomically detailed mechanisms for such open-closed conformational changes are difficult to be accessed experimentally as well as computationally. To simulate the transitions using atomistic molecular dynamics (MD) simulations, efficient conformational sampling algorithms are required. In this work, we propose a new approach based on generalized replica-exchange with solute tempering (gREST) for exploring the open-closed conformational changes in multidomain proteins. Wherein, selected surface charged residues in a target protein are defined as the solute region in gREST simulation and the solute temperatures are different in replicas and exchanged between them to enhance the domain motions. This approach is called gREST selected surface charged residues (gREST_SSCR) and is applied to the Apo and Holo states of ribose binding protein (RBP) in solution. The conformational spaces sampled with gREST_SSCR are much wider than those with the conventional MD, sampling open-closed conformational changes while maintaining RBP domains’ stability. The free-energy landscapes of RBP in the Apo and Holo states are drawn along with twist and hinge angles of the two moving domains. The inter-domain salt-bridges that are not observed in the experimental structures are also important in the intermediate states during the conformational changes.
Soft Selective Sweep on Chemosensory Genes Correlates with Ancestral Preference for Toxic Noni in a Specialist Drosophila Population

Understanding how organisms adapt to environmental changes is a major question in evolution and ecology. In particular, the role of ancestral variation in rapid adaptation remains unclear because its trace on genetic variation, known as soft selective sweep, is often hardly recognizable from genome-wide selection scans. Here, we investigate the evolution of chemosensory genes in Drosophila yakuba mayottensis, a specialist subspecies on toxic noni (Morinda citrifolia) fruits on the island of Mayotte. We combine population genomics analyses and behavioral assays to evaluate the level of divergence in chemosensory genes and perception of noni chemicals between specialist and generalist subspecies of D. yakuba. We identify a signal of soft selective sweep on a handful of genes, with the most diverging ones involving a cluster of gustatory receptors expressed in bitter-sensing neurons. Our results highlight the potential role of ancestral genetic variation in promoting host plant specialization in herbivorous insects and identify a number of candidate genes underlying behavioral adaptation.
Potential phosphorus losses in overland flow from pastoral soils receiving long‐term applications of either superphosphate or reactive phosphate rock

Abstract The forms and concentrations of P in overland flow were measured from intact pastoral soils obtained from the Winchmore long‐term P fertiliser trial. Treatments under evaluation were soils that received either 0, 188, 250 or 376 kg superphosphate ha−1 yr−1, or 175 kg reactive phosphate rock (RPR) ha−1 yr−1. The objective was to determine the magnitude of potential P transfers from soil to water following P fertilisation, and to determine if losses were different following RPR fertilisation compared with superphosphate. Overland flow was induced by the application of artificial rainfall at 15 mm h−1, maintained for 1 h after flow commenced. Concentrations of dissolved reactive P (DRP) and total P (TP) mirrored the long‐term application rates, although prior to a fresh application of P, soils with P applied in RPR form lost more P during an event than soils with the same rate of P applied as superphosphate. After a fresh application of RPR and superphosphate treatments, up to 5.4 mg TP litre−1 was lost in flow from the 376 kg superphosphate ha−1 yr−1 treatment, while P in flow from soils fertilised with RPR were commonly c. 0.11 mg litre−1, but still greater than from the unfertilised control soils (0.02 mg litre−1). Regression analysis indicated that DRP concentrations in flow from the fertilised soils were elevated above that lost before fertiliser application for a period of approximately 60 days. These results support earlier studies that demonstrate the greater risks of incidental P losses from soluble P fertilisers such as superphosphate (up to 60 days), and conversely the potential environmental benefits from RPR fertilisation of soils “at‐risk” of P loss (e.g., where much overland flow occurs such as in very wet soils and near stream channels). However, if good management practice is followed then the difference in P loss between superphosphate and RPR treated soils should be minimal over a period of a year.
Are Yellow Sticky Cards and Light Traps Effective on Tea Green Leafhoppers and Their Predators in Chinese Tea Plantations?

Simple Summary Leafhoppers are serious insect pests in agriculture across the world. Both nymphs and adults suck the sap of plant shoots and leaves with their piercing–sucking mouthparts causing damage called “hopperburn”. The tea green leafhopper, Empoasca onukii, is one of most damaging pests in tea plantations in Asia. In China, yellow sticky cards and light traps are increasingly used to control leafhoppers in tea plantations, especially the tea green leafhopper. Visually, several leafhoppers appear to be captured and killed, however, the real control efficiency and the damage to natural enemies remains unclear. In our study, a 16-week open field experiment with daily weather monitoring was designed to test the responses of tea green leafhopper, parasitoids and spiders to yellow sticky cards and light traps (cover with sticky cards) that used different light colours. An exclosure experiment was also designed to further test the influence of the three light systems (without sticky card) on the same groups of species. The results suggested that light, especially green and white, can be useful as a way to control leafhopper populations without affecting parasitoids and spiders too much. Abstract In Chinese tea plantations, yellow sticky cards and light traps are increasingly used to control insect pests, especially the tea green leafhopper Empoasca onukii. In this study, a 16-week open-field experiment with daily weather monitoring was designed to test the responses of tea green leafhopper, parasitoids and spiders to yellow sticky cards and three light traps with different wavelengths (covered with sticky cards). An exclosure experiment was also designed to further test the influence of the three light systems (without sticky card) on the same species. The results showed that all three light emitting diode (LED) light traps (white, green and yellow) and yellow sticky cards attracted many more E. onukii male adults than females during the course of the open field experiment, with less than 25% of trapped adults being females. Parasitoids and spiders were also attracted by these systems. Weather variables, especially rainfall, influenced the trapping efficiency. In the exclosure experiment, the population of leafhoppers in the yellow sticky card treatment did not decline significantly, but the number of spiders significantly decreased. The green and white light treatments without sticky cards showed a significant control of E. onukii and no obvious harm to spiders. These results suggest that yellow sticky cards and light traps have limited capacity to control tea green leafhoppers. However, light, especially green light, may be a promising population control measure for tea green leafhoppers, not as killing agents in the traps, but rather as a behavioral control system.
A Thermopile Device with Sub-Wavelength Hole Arrays by CMOS-MEMS Technology

A thermopile device with sub-wavelength hole array (SHA) is numerically and experimentally investigated. The infrared absorbance (IRA) effect of SHAs in active area of the thermopile device is clearly analyzed by the finite-difference time-domain (FDTD) method. The prototypes are manufactured by the 0.35 μm 2P4M complementary metal-oxide-semiconductor micro-electro-mechanical-systems (CMOS-MEMS) process in Taiwan semiconductor manufacturing company (TSMC). The measurement results of those prototypes are similar to their simulation results. Based on the simulation technology, more sub-wavelength hole structural effects for IRA of such thermopile device are discussed. It is found from simulation results that the results of SHAs arranged in a hexagonal shape are significantly better than the results of SHAs arranged in a square and the infrared absorption efficiencies (IAEs) of specific asymmetric rectangle and elliptical hole structure arrays are higher than the relatively symmetric square and circular hole structure arrays. The overall best results are respectively up to 3.532 and 3.573 times higher than that without sub-wavelength structure at the target temperature of 60 °C when the minimum structure line width limit of the process is ignored. Obviously, the IRA can be enhanced when the SHAs are considered in active area of the thermopile device and the structural optimization of the SHAs is absolutely necessary.
Association between prediagnosis depression and mortality among postmenopausal women with colorectal cancer

Background There are no epidemiologic data on the relation of depression before colorectal cancer diagnosis to colorectal cancer mortality among women with colorectal cancer, especially those who are postmenopausal. Our aim was to fill this research gap. Methods We analyzed data from a large prospective cohort in the US, the Women’s Health Initiative (WHI). The study included 2,396 women with incident colorectal cancer, assessed for depressive symptoms and antidepressant use before cancer diagnosis at baseline (screening visit in the WHI study) during 1993–1998. Participants were followed up from cancer diagnosis till 2018. We used Cox proportional hazards regression to estimate adjusted hazard ratios (HRs) between depression (depressive symptoms or antidepressant use) at baseline, and all-cause mortality and colorectal cancer-specific mortality. Results Among women with colorectal cancer, there was no association between baseline depression and all-cause mortality or colorectal cancer-specific mortality after adjusting for age or multiple covariates. Conclusion Among women with colorectal cancer, there was no statistically significant association between depression before colorectal cancer diagnosis and all-cause mortality or colorectal cancer-specific mortality. Further studies are warranted to assess depressive symptoms and antidepressant use, measured at multiple points from baseline to diagnosis, and their interactions with specific types of colorectal cancer treatment on the risk of death from colorectal cancer.
Preparative Enrichment and Separation of Glycyrrhetinic Acid Monoglucuronide from Fermentation Broths with Macroporous Resins

Preparative enrichment and separation of Glycyrrhetinic acid monoglucuronide (GAMG) from the pretreated fermentation broth of glycyrrhizin was studied by using six macroporous resins with different physical and chemical properties. D101 resin showed the maximum effectiveness among the tested resins. The solute affinity towards D101 resin at different temperatures was described in terms of Langmuir and Freundlich isotherms, and the equilibrium experimental data were well-fitted to the two isotherms. The dynamic adsorption and desorption tests were carried out in order to optimize the operational parameters for the efficient separation of GAMG. After one run treatment with D101 resin, the contents of GAMG in the product were increased to 8.2-fold with recovery yields of 93.3%. The process achieved easy and effective enrichment and separation of GAMG with D101 resin, and it could be applied for the large-scale preparation of GAMG from the fermentation broth of glycyrrhizin.
The rediscovery of thiamine deficiency disorders at a secondary level mission hospital in Northeast India

In this article, we report the different presentations of thiamine deficiency disorders seen at a remote rural mission hospital in Northeast India, including investigations, treatment, and recovery. Two case studies, one of an infant with cardiac beriberi and the other of a nonalcoholic adult presenting with peripheral neuropathy, cardiomyopathy, and metabolic acidosis and responding to thiamine supplementation, are described in detail. We share our experience with these clinical entities over the past two decades, including recent research and lessons learned, and suggest ways forward to identify at‐risk populations in Northeast India, improve early diagnosis and treatment, and promote preventive public health strategies.
DNA-based asymmetric organometallic catalysis in water

Here, the first examples of DNA-based organometallic catalysis in water that give rise to high enantioselectivities are described. Copper complexes of strongly intercalating ligands were found to enable the asymmetric intramolecular cyclopropanation of α-diazo-β-keto sulfones in water. Up to 84% ee was achieved, in the presence of salmon testes DNA as the only source of chirality, using dipyrido[3,2-a:2′,3′-c]phenazine (dppz) derivatives as ligands.
Functional materials from the covalent modification of reduced graphene oxide and β-cyclodextrin as a drug delivery carrier

We report a drug delivery system based on the covalently reduced graphene oxide (rGO) with p-aminobenzoic acid (rGO-C6H4-COOH) for the loading and targeted delivery of the anticancer drug, doxorubicin (DOX). The colloidal solution of rGO-C6H4-COOH conjugated by polyethyleneimine (PEI) and Biotin was prepared. This endows the colloidal solution of rGO-C6H4-CO-NH-PEI-NH-CO-Biotin, which presents excellent water-solubility and targeting as a drug delivery system. β-Cyclodextrin (β-CD) molecules, which are host molecules for accommodating guest molecules, such as water insoluble anticancer drugs, were introduced to reduce the cytotoxicity of the drug delivery system and to improve the biocompatibility. The drug delivery of rGO-C6H4-CO-NH-PEI-NH-CO-CD-Biotin has a ∼24.64% drug (DOX) loading ratio. The drug release behavior was pH dependent at higher DOX concentrations, but salt dependent at lower DOX concentrations, which could be exploited for controlled drug release in cancer cells. The DOX loaded on rGO-C6H4-CO-NH-PEI-NH-CO-CD-Biotin could effectively induce HepG2 cancer cell apoptosis. This can be explained by the conjugation of DOX and rGO-C6H4-CO-NH-PEI-NH-CO-CD-Biotin being able to arrest the cancer cells in the G2 phase, which is the most sensitive to the anticancer drug.
A pioneering video-to-video super-resolution reconstruction algorithm based on segmentation and space–time regularisation

Abstract In view of the common existing problems in present video-to-video super-resolution reconstruction, this paper proposes a pioneering video-to-video super-resolution reconstruction algorithm based on segmentation and space–time regularisation to solve these problems. First, a video-to-video super-resolution reconstruction algorithm based on segmentation is proposed to eliminate reconstructed temporal ringing and to improve the times of reconstruction. Second, considering that image mosaic is involved in our proposed reconstruction algorithm, an improved fade-in and fade-out method is proposed to make the mosaic image looks more natural. At last, an improved space–time regularisation algorithm is put forward to remove noise and preserve image edge at the same time. Using several experiments, we prove that the proposed algorithm can achieve state-of-the -art reconstruction effect.
Near Infrared Spectroscopy and Hyperspectral Imaging for Prediction and Visualisation of Fat and Fatty Acid Content in Intact Raw Beef Cuts

The meat quality grade of a beef carcass is greatly affected by its visible fat content. In premium beef from Japanese Black (Wagyu) cattle, a high fat content is greatly valued. However, the fatty acid composition, which is linked to the properties of the fat, is not considered in grading. In this paper, we describe the feasibility of an evaluation method based on food composition and its distribution. An intact raw beef cut from Wagyu cattle was used as an evaluation target. A total of 90 samples from various parts of three Wagyu cattle were measured by near infrared (NIR) hyperspectral imaging at wavelengths of 1000–2300 nm at a spatial resolution of 380 urn pixel−1 and were also analysed by conventional physical and chemical methods. The fat and fatty acid content were selected as the objective content, including the proportions of total saturated fatty acid (SFA), total unsaturated fatty acid (UFA) and the main fatty acids: myristic [C14:0, where Cx:y indicates the number of carbon atoms (x) and the number of double bonds (y)], palmitic (C16:0), stearic (C18:0), myristoleic (C14:1), palmitoleic (C16:1), oleic (C18:1) and linoleic (C18:2). The mean spectrum from an area extracted from the hyperspectral image to fit the area analysed by physical and chemical methods was used to develop partial least squares regression models for prediction of fat and fatty acid content. The prediction of total fat, SFA and UFA were satisfactory with r2, standard error of prediction (SEP) and ratio of prediction to deviation (RPD) values of 0.90, 0.87 and 0.89, 4.81%, 1.69% and 3.41% and 2.84, 2.43 and 2.84, respectively. For individual fatty acids, the r2 and RPD values ranged from 0.68 to 0.89 and 1.69 to 2.85, respectively. Prediction of fat content for each pixel of the hyperspectral image made using these prediction models yielded spatially distributed visualisations of the content. These results showed the feasibility of a beef evaluation method based on fat content evaluated by NIR hyperspectral imaging.
Outer-Shell and Inner-Shell Coordination of Phosphate Group to Hydrated Metal Ions (Mg2+, Cu2+, Zn2+, Cd2+) in the Presence and Absence of Nucleobase. The Role of Nonelectrostatic Effects

Inner-shell binding of selected hydrated metal ions (Mg2+, Cu2+, Zn2+, and Cd2+) to the guanine N7 position accompanied with outer- and inner-shell binding to an anionic phosphate group is investigated using quantum chemical approaches. The study is focused on the mutual interplay between the metal−phosphate and metal-nucleobase binding and the role of nonelectrostatic effects in the metal binding as these contributions are not included in conventional empirical force fields. The analysis of the equilibrium structures and the energy decompositions reveal that these effects substantially contribute to the differences in the coordination behavior of the studied metal ions. The Zn2+ and Cd2+ cations show a clear preference to bind to N7 of guanine compared to Mg2+. The selectivity is of ca. 3−4 kcal·mol-1 on the energy scale. This energy difference is sufficient to provide enough binding selectivity in the condensed phase where the dominant pair electrostatic terms (ion−ion, molecule−ion) are attenuated. Cu2.
Uncovering the Magnetic Particle Imaging and Magnetic Resonance Imaging Features of Iron Oxide Nanocube Clusters

Multifunctional imaging nanoprobes continue to garner strong interest for their great potential in the detection and monitoring of cancer. In this study, we investigate a series of spatially arranged iron oxide nanocube-based clusters (i.e., chain-like dimer/trimer, centrosymmetric clusters, and enzymatically cleavable two-dimensional clusters) as magnetic particle imaging and magnetic resonance imaging probes. Our findings demonstrate that the short nanocube chain assemblies exhibit remarkable magnetic particle imaging signal enhancement with respect to the individually dispersed or the centrosymmetric cluster analogues. This result can be attributed to the beneficial uniaxial magnetic dipolar coupling occurring in the chain-like nanocube assembly. Moreover, we could effectively synthesize enzymatically cleavable two-dimensional nanocube clusters, which upon exposure to a lytic enzyme, exhibit a progressive increase in magnetic particle imaging signal at well-defined incubation time points. The increase in magnetic particle imaging signal can be used to trace the disassembly of the large planar clusters into smaller nanocube chains by enzymatic polymer degradation. These studies demonstrate that chain-like assemblies of iron oxide nanocubes offer the best spatial arrangement to improve magnetic particle imaging signals. In addition, the nanocube clusters synthesized in this study also show remarkable transverse magnetic resonance imaging relaxation signals. These nanoprobes, previously showcased for their outstanding heat performance in magnetic hyperthermia applications, have great potential as dual imaging probes and could be employed to improve the tumor thermo-therapeutic efficacy, while offering a readable magnetic signal for image mapping of material disassemblies at tumor sites.