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Quantitively comparing the features between different electronic excited states (ESs) is a crucial task in both potential energy surface (PES) studies and excited-state fragmentation approaches. However, it is still a challenging problem in regard to the comparison of complex and highly degenerate systems. Herein, we present a transition orbital projection (TOP) method to calculate the similarity of different ESs based on the configuration vectors of two types of transition densities. It fully considers four significant problems, including phase, hole-particle bijectivity, orbital permutation, and sign of configuration coefficients. TOP state-tracking-based excited-state optimization shows high robustness in several high-symmetric systems, which are difficult to describe with traditional state-tracking approaches. The TOP state-tracking method is expected to be widely applied to the PES of photochemical reactions, ES molecular dynamics to track the diabatic states, and fragmentation approaches for local excitation of large systems.

The aim of the study is to investigate the effect of CT-guided artificial pneumothorax combined with a thoracoscopic and central venous catheter on empyema drainage effect and pulmonary function in children. A total of 82 pediatric patients with empyema admitted to our hospital from January 2020 to December 2021 were retrospectively analyzed. The control group was treated with artificial pneumothorax combined with thoracoscopy. The study group was treated with a CT-guided and central venous catheter. The operation time, intraoperative bleeding, surgical field exposure, WBC, C-reactive protein, and pulmonary function were compared between the two groups. The size of effusion and sonographic staging were compared between the two groups. All children underwent spirometry and a maximal incremental cardiopulmonary exercise test. The operation indicators (operation time, intraoperative blood loss, etc.) and adverse reactions were compared between the two groups. The differences in the operation time, intraoperative blood loss, postoperative hospital stay, postoperative drainage volume, and surgical field exposure between the two groups had a statistical significance ( P < 0.05 ); the differences in the body temperature, total peripheral white blood cell count, C-reactive protein, size of effusion, and sonographic staging between the two groups had no statistical significance ( P > 0.05 ); before operation, the differences in the expression levels of FVC (%), FEV1 (%), FEV1/FVC, and MVV (%) and indicators of cardiopulmonary function including VE/VO2, breathing reserve(%), VD/VT(%), and VO2/work between the two groups had no statistical significance, but at 6 months after operation, FVC (%), FEV1 (%), FEV1/FVC, and MVV (%) in the study group were significantly higher than those in the control group ( P < 0.05 ) and VE/VO2 and VD/VT(%) in the study group were obviously lower than those in the control group ( P < 0.05 ); the incidence rate of chest pain, pulmonary edema, and skin infection in the study group was lower than that in the control group ( P < 0.05 ). CT-guided artificial pneumothorax combined with thoracoscopic and central venous catheter drainage of empyema in children is more thorough, with less bleeding, less trauma, rapid recovery of pulmonary function, and is worthy of clinical promotion.

Clinical relevance: Those with high myopia are more likely to have glaucoma compared to those without myopia and intraocular pressure was a key factor for developing glaucoma. Thus, investigating the distribution of intraocular pressure and associated factors among those with high myopia is of high importance.Background: The aim of this work is to investigate the distribution of intraocular pressure and the correlated risk factors in a highly myopic Chinese population.Methods: A total of 884 Chinese participants with bilateral high myopia (≤ -6.00 D spherical power) were included from the Zhongshan Ophthalmic Center-Brien Holden Vision Institute High Myopia Cohort Study. All participants underwent a comprehensive ocular examination, including ocular biometry, cycloplegic refractometry, and intraocular pressure measurement with Goldmann applanation tonometry. Information on smoking and drinking status was also collected.Results: The mean spherical equivalence of left eyes was -10.02 ± 3.58 D with a mean axial length of 27.48 ± 1.55 mm. The overall mean intraocular pressure was 15.1 ± 2.4 mmHg (95% confidence interval, 15.0 to 15.3 mmHg). The intraocular pressure in the -6.00D to -7.99D spherical equivalence group, -8.00D to -9.99D spherical equivalence group, and ≤ -10.00 D group were 15.3 ± 2.4 mmHg, 15.1 ± 2.5 mmHg, and 15.0 ± 2.4 mmHg, respectively (p = 0.979). In multiple regression models, intraocular pressure in high myopes was not associated with spherical equivalence (p = 0.354) or axial length (p = 0.601), but significantly higher in those who were younger (non-standardised beta, -0.018; p = 0.007), smoked tobacco (non-standardised beta, 1.085; p = 0.001) and had greater central corneal thickness (non-standardised beta, 0.021; p

The Ni-B complex 1BCF with a facilely accessible monophosphine (Pt Bu3 ) unit was theoretically designed, which was found to be more active than that with an ambiphilic ligand for hydrogenation of styrene. Substituting Pt Bu3 with a stronger electron donating ligand N-heterocyclic carbene largely improves the activity of the Ni-B complex.

The cluster-in-molecule (CIM) local correlation approach with an accurate distant pair correlation energy correction is presented. For large systems, the inclusion of distant pair correlation energies is essential for the accurate prediction of absolute correlation energies and relative energies. Here, we propose a simple and efficient scheme for evaluating the distant pair correlation energy correction for the CIM approaches. The corrections can be readily extracted from electron correlation calculations of clusters with almost no additional effort. Benchmark calculations show that the improved CIM approach can recover more than 99.94% of the correlation energy calculated by the parent method. By combining the CIM approach with the domain-based local pair natural orbital (DLPNO) local correlation approach, we have provided accurate binding energies at the CIM-DLPNO-CCSD(T) level for a test set consisting of eight weakly bound complexes ranging in size from 200 to 1027 atoms. With these results as the reference data, the accuracy and applicability of other electron correlation methods and a few density functional methods for large systems have been assessed.

In recent years, some studies have started to explore the impact of individual general executive functions (EFs) on bilingual language control. To our knowledge, few studies have systematically examined various components of EFs on different levels of language control in bilinguals. In two experiments, we investigated the effects of two components of IC on different levels of bilingual language control. The language-switching task was used to tap into language control at different levels. The Simon task was used to measure interference suppression in Experiment 1, and a go/no-go task was used to measure response inhibition in Experiment 2. Experiment 1 found that the smaller the Simon effect was, the larger the asymmetry of switch costs was. Experiment 2 found that the shorter the go response time was, the larger the global slowing effect was. Taken together, these findings suggest that the interference suppression component of domain-general IC facilitates local level language control, while response inhibition impacts global level language control in bilinguals.

Graphical abstract, With the global epidemic of SARS-CoV-2, it is important to effectively monitor the variation, haplotype subgroup epidemic trends and key mutations of SARS-CoV-2 over time. This is of great significance to the development of new vaccines, the update of therapeutic drugs, and the improvement of detection methods. The AutoVEM tool developed in the present study could complete all mutations detections, haplotypes classification, haplotype subgroup epidemic trends and candidate key mutations analysis for 131,576 SARS-CoV-2 genome sequences in 18 hours on a 1 core CPU and 2GB RAM computer. Through haplotype subgroup epidemic trends analysis of 131,576 genome sequences, the great significance of the previous 4 specific sites (C241T, C3037T, C14408T and A23403G) was further revealed, and 6 new mutation sites of highly linked (T445C, C6286T, C22227T, G25563T, C26801G and G29645T) were discovered for the first time that might be related to the infectivity, pathogenicity or host adaptability of SARS-CoV-2. In brief, we proposed an integrative method and developed an efficient automated tool to monitor haplotype subgroup epidemic trends and screen for the candidate key mutations in the evolution of SARS-CoV-2 over time for the first time, and all data could be updated quickly to track the prevalence of previous key mutations and new candidate key mutations because of high efficiency of the tool. In addition, the idea of combinatorial analysis in the present study can also provide a reference for the mutation monitoring of other viruses.

Designing an effective and uniform framework to meliorate tracking performance is very meaningful and essential. However, existing methods merely focus on single positive and negative instances corresponding to the exemplar, thoroughly ignoring the effective information hidden in other instances. To tackle this issue, in this paper, we present an informative enhanced loss based Siamese tracking network. Specifically, we introduce an informative enhanced loss to enable the network to capture information from an overall perspective. In other words, we construct dense connections among instances and exemplar. More importantly, we prove that our proposed loss can be transformed into the logistic loss and the triplet loss under particular parameter settings. Experiments on prevalent benchmarks demonstrate that the Siamese frameworks trained with our proposed loss indeed obtain better tracking results than original ones, and achieve promising performance against several state-of-the-art trackers on the real-time challenge.

ZnO-based ceramics doped with Li/Y and modified by various contents of Cr-ions, (Zn0.9475Y0.0025Li0.05)1-xCrxO (0 ≤ x ≤ 0.025), were prepared by a wet chemical route followed by a traditional ceramic sintering technology. The effect of Cr-ion content on the electronic conductivity and resistance–temperature characteristics of the prepared ceramics was investigated. All the ceramics have hexagonal wurtzite ZnO structure, and exhibit critical positive temperature coefficient of resistivity (C-PTCR) effect. With various contents of Cr-ions, the maximum temperature coefficient of resistivity (TCR) reaches 61.1%·°C−1 or the resistivity jump log(ρmax/ρmin) is up to 4.74. The critical transition temperature of resistivity can be adjusted in the temperature range of 76–147 °C for different various contents of Cr-ions. The complex impedance analysis shows that the C-PTCR effect of the ZnO ceramics resulted from both grain effect and grain boundary effect. According to the analysis of the dielectric temperature spectra, the ZnO-based ceramics have ferroelectricity at room temperature, and the ferroelectric–paraelectric transition around the critical transition temperature of resistivity during the temperature increases.

Chiral transcription from the molecular level to the macroscopic level by self-organization has been a topic of considerable interest for mimicking biological systems. Homochiral coordination polymers (CPs) are intriguing systems that can be applied in the construction of artificial helical architectures, but they have scarcely been explored to date. Herein, we propose a new strategy for the generation of superhelices of 1D CPs by introducing flexible cyclohexyl groups on the side chains to simultaneously induce interchain van der Waals interactions and chain misalignment due to conformer interconversion. Superhelices of S- or R-Tb(cyampH)3·3H2O (S-1H, R-1H) [cyampH2 = S- or R-(1-cyclohexylethyl)aminomethylphosphonic acid] were obtained successfully, the formation of which was found to follow a new type of “chain-twist-growth” mechanism that had not been described previously. The design strategy used in this work may open a new and general route to the hierarchical assembly and synthesis of helical CP materials., Superhelices of terbium phosphonates formed following a new type of “chain-twist-growth” mechanism involving flexible cyclohexyl groups.

In our previous work, we developed an automated tool, AutoVEM, for real-time monitoring the candidate key mutations and epidemic trends of SARS-CoV-2. In this research, we further developed AutoVEM into AutoVEM2. AutoVEM2 is composed of three modules, including call module, analysis module, and plot module, which can be used modularly or as a whole for any virus, as long as the corresponding reference genome is provided. Therefore, it's much more flexible than AutoVEM. Here, we analyzed three existing viruses by AutoVEM2, including SARS-CoV-2, HBV and HPV-16, to show the functions, effectiveness and flexibility of AutoVEM2. We found that the N501Y locus was almost completely linked to the other 16 loci in SARS-CoV-2 genomes from the UK and Europe. Among the 17 loci, 5 loci were on the S protein and all of the five mutations cause amino acid changes, which may influence the epidemic traits of SARS-CoV-2. And some candidate key mutations of HBV and HPV-16, including T350G of HPV-16 and C659T of HBV, were detected. In brief, we developed a flexible automated tool to analyze candidate key mutations and epidemic trends for any virus, which would become a standard process for virus analysis based on genome sequences in the future.

A generalized energy-based fragmentation (GEBF) approach has been combined with a universal solvation model based on solute electron density (SMD) to compute the solvation energies of general large systems (such as protein molecules) in solutions. In the GEBF-SMD method, the solvation energy of a target system could be combined by the corresponding solvation energies of various subsystems, each of which is embedded in the background point charges and surface charges on the surface of solute cavity at the positions of its atoms and neighbouring atoms outside of the subsystem. Our results show that the GEBF-SMD model could reproduce the conventional SMD solvation energies quite well for various proteins in solutions, and could significantly reduce the computational costs for the SMD calculations of large proteins. In addition, the GEBF-SMD approach is almost independent of the basis sets and the types of solvents (including protic, polar, and nonpolar ones). Also, the GEBF-SMD approach could reproduce the relative energies of various conformers of large systems in solutions. Therefore, the GEBF-SMD method is expected to be applicable for computing the solvation energies of a broad range of large systems.

The generalized energy-based fragmentation (GEBF) approach under periodic boundary conditions (PBCs) has been developed to facilitate calculations of molecular crystals containing large molecules. The PBC-GEBF approach can help predict structures and properties of molecular crystals at different theory levels by performing molecular quantum chemistry calculations on a series of non-periodic subsystems constructed from the studied systems. A more rigorous formula of the forces on translational vectors of molecular crystals was proposed and implemented, enabling more reliable predictions of crystal structures. Our benchmark results on several typical molecular crystals show that the PBC-GEBF approach could reproduce the forces on atoms and the translational vectors and the optimized crystal structures from the corresponding conventional periodic methods. The improved PBC-GEBF approach is then applied to predict the crystal structures and vibrational spectra of two molecular crystals containing large molecules. The PBC-GEBF approach can provide a satisfactory description on the crystal structure of a molecular crystal containing 312 atoms in a unit cell at density-fitting second-order Møller–Plesset perturbation theory and density functional theory (DFT) levels and the infrared vibrational spectra of another molecular crystal containing 864 atoms in a unit cell at the DFT level. The PBC-GEBF approach is expected to be a promising theoretical tool for electronic structure calculations on molecular crystals containing large molecules.

The vibrational circular dichroism (VCD) spectra could determine the molecular chirality of condensed-phase systems, but their quantum chemistry calculations are costly. The fragment-based methods have not been applied to the VCD spectra of periodic systems yet. In this work, we have extended the generalized energy-based fragmentation (GEBF) approach to accurately and efficiently compute the VCD spectra of chiral molecular crystals under periodic boundary conditions (PBCs) and macromolecules in solutions. In this approach, the Hessian matrices, atomic polar/axial tensors of a target system, are evaluated as a linear combination of the corresponding quantities from a series of small electrostatically embedded subsystems. Comparisons of GEBF and conventional VCD spectra of two large molecules show that this approach can satisfactorily reproduce the conventional computational results. Then, we applied the PBC-GEBF method to calculate the VCD spectra of a chiral molecular crystal and two macromolecules in solutions. Our results show that the experimental VCD spectrum can be roughly reproduced in terms of both band shape and vibrational peaks. The GEBF-VCD and PBC-GEBF-VCD approaches are expected to be practical tools to investigate the chirality of molecular crystals and macromolecules in solutions.

Electrochemical organic synthesis has attracted increasing attentions as a sustainable and versatile synthetic platform. Quantitative assessment of the electro-organic reactions, including reaction thermodynamics, electro-kinetics, and coupled chemical processes, can lead to effective analytical tool to guide their future design. Herein, we demonstrate that electrochemical parameters such as onset potential, Tafel slope, and effective voltage can be utilized as electro-descriptors for the evaluation of reaction conditions and prediction of reactivities (yields). An "electro-descriptor-diagram" is generated, where reactive and non-reactive conditions/substances show distinct boundary. Successful predictions of reaction outcomes have been demonstrated using electro-descriptor diagram, or from machine learning algorithms with experimentally-derived electro-descriptors. This method represents a promising tool for data-acquisition, reaction prediction, mechanistic investigation, and high-throughput screening for general organic electro-synthesis.

A new efficient metal-based frustrated Lewis pair constructed by (Pt Bu3 )2 Pt and B(C6 F5 )3 was designed through density functional theory calculations for the catalytic dehydrogenation of ammonia borane (AB). The reaction was composed by the successive dehydrogenation of AB and H2 liberation, which occurs through the cooperative functions of the Pt(0) center and the B(C6 F5 )3 moiety. Two equivalents of H2 were predicted to be liberated from each AB molecule. The generation of the second H2 is the rate-determining step, with a Gibbs energy barrier and reaction energy of 27.4 and 12.8 kcal/mol, respectively.

Through field perception in winter and summer, people’s preferences for vegetation types in green spaces with various structures (single-layer woodland, tree-shrub-grass composite woodland, tree-grass composite woodland, and single-layer grassland) and concrete and asphalt sites (areas) without plants are evaluated. The results show the following: (1) There are significant differences in landscape preference between the two seasons, and the environmental perception preference score for landscapes in summer is higher. (2) The preference score for the vegetation types in green spaces was single-layer woodland > tree-shrub-grass composite woodland > tree-grass composite woodland > single-layer grassland > concrete and asphalt sites (areas). The preference score for the single-layer woodland landscape in winter was significantly higher than that in summer. (3) The preferences of participants to carry out activities vary by season and the magnitude of thermal comfort; notably, rest and communication activities in green spaces with high thermal comfort, such as tree-shrub-grass composite woodland and single-layer woodland areas, are preferred in summer, and physical activities in the single-layer woodland landscape are preferred in winter. (4) Regardless of which environmental perception method is adopted, landscape preferences did not significantly differ by sex or professional background. Based on the above results, the two seasonal perception methods cannot replace each other. Therefore, the types of activities should be carefully selected to be appropriate for the specific vegetation types in green spaces and season in which they will occur, and the green space should be reasonably planned according to the thermal comfort of the vegetation types to provide a scientific basis for evaluating landscape perception and preferences in the future.

The persistent proatlantal intersegmental artery is a rare variant of persistent carotid-vertebrobasilar anastomoses, especially their bilateral presence is rarer. We report a case of bilateral typeII persistent proatlantal intersegmental artery. The absence of bilateral vertebral arteries was incidentally noted on neck ultrasound examination. Subsequent time-of-flight MR angiography confirmed this. The bilateral typeIIpersistent proatlantal intersegmental artery arose from the cervical external carotid artery, penetrated the C1 transverse foramen, entered the skull via the foramen magnum, and joined the lower portion of the basilar artery.

Boron Lewis acid-catalyzed and catalyst-free hydroboration reactions of imines are attractive due to the mild reaction conditions. In this work, the mechanistic details of the hydroboration reactions of two different kinds of imines with pinacolborane (HBpin) are investigated by combining density functional theory calculations and some experimental studies. For the hydroboration reaction of N-(α-methylbenzylidene)aniline catalyzed by tris[3,5-bis(trifluoromethyl)phenyl]borane (BAr

We investigated the effects on humans, in terms of skin conductance levels (SCLs) and positive and negative affect schedule (PANAS) scores, of plant communities that differed in their vegetation structure (single-layer woodland, tree-shrub-grass composite woodland, tree-grass composite woodland, and single-layer grassland) through two perceptual methods: onsite surveying and photo elicitation. The results showed that (1) the choice of perception method significantly impacted the PANAS scores of the participants but had no influence on the SCL and (2) viewing a single-layer grassland reduced the SCL (representing the physiological stress level) and improved the positive affect score. The recovery effects for the four vegetation communities were ranked in the order of single-layer grassland > tree-shrub-grass composite woodland > single-layer woodland > tree-grass composite woodland. (3) Gender and professional background significantly impacted the plant community perception methods and landscape experience, and negative affect scores were lower for male participants than for female participants. Participants without backgrounds in landscape design exhibited higher positive affect scores under photo elicitation. Based on the conclusions drawn above, the onsite survey is preferable between the two perception methods. It is recommended that in future landscape designs, combinations of plant community types should be reasonably matched through onsite perception. These research results can provide a scientific basis for the future design of landscapes based on perception experience.

Background. To systematically collate, appraise, and synthesize evidence of electroacupuncture (EA) as an adjunct therapy for poststroke aphasia (PSA) from randomized controlled trials (RCTs) through a systematic review and meta-analysis. Methods. An electronic search was conducted in eight databases to identify RCTs evaluating EA adjuvant therapy versus speech and language therapy (SLT). Methodological quality of the included trails was assessed by the Cochrane risk of bias. The software Review Manager 5.4 was used for data analysis. Results. Nineteen RCTs enrolling a total of 1263 subjects were identified. The use of EA combined with speech and language therapy (SLT) showed significant improvements in effective rate (RR 1.31, 95% CI [1.21, 1.41]), oral expression score (SMD 1.34, 95% CI [1.13, 1.56]), comprehension score (SMD 1.95, 95% CI [0.88, 3.03]), repetition score (SMD 1.84, 95% CI [0.75, 2.93]), naming score (SMD 1.97, 95% CI [0.81, 3.13]), and reading score (SMD 1.55, 95% CI [1.07, 2.04]) compared to the use of SLT alone. Conclusions. The pooled data indicate that EA combined with SLT for the treatment of PSA may improve clinical effectiveness, compared with SLT alone. Future high quality RCTs with large samples are still needed to confirm and expand our findings.

The accurate multireference (MR) calculation of a strongly correlated chemical system usually relies on a correct preselection of a small number of active orbitals from numerous molecular orbitals. Currently, the active orbitals are generally determined by using a trial-and-error method. Such a preselection by chemical intuition and personal experience may be tedious or unreliable, especially for large complicated systems, and accordingly, the construction of active space becomes a bottleneck for large-scale MR calculations. In this work, we propose to automatically select the active orbitals according to the natural orbital occupation numbers by performing black box generalized valence bond calculations. We demonstrate the accuracy of this method through testing calculations of the ground states in various systems, ranging from bond dissociation of diatomic molecules (N2, C2, Cr2) to conjugated molecules (pentacene, hexacene, and heptacene) as well as a binuclear transition-metal complex [Mn2O2(H2O)2(terpy)2]3+ (terpy = 2,2':6,2″-terpyridine) with active spaces up to (30e, 30o) and comparing with the complete active space self-consistent field (CASSCF), density matrix renormalization group (DMRG)-CASSCF references, and other recently proposed inexpensive strategies for constructing active spaces. The results indicate that our method is among the most successful ones within our comparison, providing high-quality initial active orbitals very close to the finally optimized (DMRG-)CASSCF orbitals. The method proposed here is expected to greatly benefit the practical implementation of large active space ground-state MR calculations, for example, large-scale DMRG calculations.

Tandem Friedel-Crafts (FC) and C-H/C-O coupling reactions catalyzed by tris(pentafluorophenyl) borane (B(C6 F5 )3 ) were achieved without using any other additive in the absence of solvent. This process can be used for the reactions between a series of dialkylanilines and vinyl ethers with good isolated yields of bis(4-dialkylaminophenyl) compounds. Based on combined theoretical and experimental studies, the possible reaction mechanism was proposed. B(C6 F5 )3 can activate the C=C and C-O bond for FC and C-H/C-O coupling reactions respectively. The FC reaction is slow, which is followed by a fast C-H/C-O coupling.

The present study investigates the effect of mixed language training on the language control mechanism of bilingual language production. Two groups of unbalanced bilinguals were enrolled in pre- and post-tests using the picture naming task, but only the experimental group participated in an eight-day dual-language training session. Event-related potentials (ERPs) showed that, in the experimental group, the N2 mean magnitude was comparable between two languages in the pre-test, but it was larger in the native language (L1) than the second language (L2) in the post-test. In addition, the delta band power was similar between L1 and L2 in the pre-test, but L2 was associated with stronger power than L1 after training. In contrast, the control group showed no significant changes. These findings suggest that increased experience of language use in the dual-language context induces stronger proactive inhibitory control on L1, resulting in its lower activation.

Ternary extractive distillation (TED) is an effective and sustainable separation process for treating pharmaceutical wastewater containing ethyl acetate/isopropanol/water, corresponding to three bi...

3D porous oxygen-enriched graphene hydrogels (POGHs) have been successfully prepared via a one-step hydrothermal approach with graphene oxide and a tiny amount of acidic glutamic acid which serves as carboxyl source, reductant, nitrogen dopant, as well as pore size and density regulator at the same time. Owing to the high content of oxygen-containing functional groups and high density, the repaired graphene sheet structure by nitrogen doping, 3D interconnected porous networks and large specific surface areas, the as-obtained POGHs binder-free electrodes exhibit excellent electrochemical properties in 6 M KOH electrolyte. In particular, the POGH-30-based symmetric supercapacitor displays well-balanced volumetric capacitance (241.1 F cm−3) and gravimetric capacitance (256.5 F g−1) at 0.5 A g−1, and this capacitance can be maintained for 91.8% even at 10 A g−1. Moreover, the POGH-30 electrode also delivers high gravimetric and volumetric specific energy densities of 8.8 Wh kg−1 and 8.3 Wh L−1 at 0.5 A g−1, and excellent cycling stability of 100.7% retention after 10000 cycles at 10 A g−1. These results denote that POGH-30 is expected to be used as electrode material for high-performance supercapacitors.

An on-the-fly fragment-based machine learning (ML) approach was developed to construct machine learning force fields for large complex systems. In this approach, the energy, forces, and molecular properties of the target system are obtained by combining machine learning force fields of various subsystems with the generalized energy-based fragmentation (GEBF) approach. Using a nonparametric Gaussian process (GP) model, all the force fields of subsystems are automatically generated online without data selection and parameter optimization. With the GEBF-ML force field constructed for a normal alkane, C

Objective: To explore the application of lingual artery ultrasound (US) for midline glossectomy in patients with obstructive sleep apnea (OSA). Methods: Lingual artery US was performed in 57 OSA patients (OSA group) and 20 normal persons (control group). The differences in the depths of the lingual arteries and the distances between the bilateral lingual arteries were compared between two groups. The correlations between apnea-hypopnea index (AHI), AHI after the nasopharyngeal tube insertion (NPT-AHI), Friedman tongue position (FTP) and all the parameters of lingual arteries were analyzed. Results: Both the depths of the lingual arteries and the distances between the bilateral lingual arteries in the OSA group were larger than those in the control group ( P < .01). All the parameters of the lingual arteries in OSA patients were positively correlated with AHI, NPT-AHI and FTP ( P < .05). While controlling for body mass index (BMI), all the parameters of the lingual arteries in OSA patients were still correlated with NPT-AHI positively ( P ≤ .01). Conclusion: Pre-operative US can show the course of the lingual artery clearly for pre-operative planning. The depth and width of the lingual artery in OSA patients were different from controls. NPT-AHI has high sensitivity in predicting all the parameters of the lingual arteries. FTP is closely correlated with the depth of the lingual arteries.

We have implemented the calculations of NMR parameters within the generalized energy-based fragmentation (GEBF) method for condensed-phase systems with periodic boundary conditions (PBC). In this PBC-GEBF approach, NMR parameters of molecules in a unit cell are assembled as a linear combination of the corresponding quantities from a series of small embedded subsystems. To treat condensed-phase systems containing large molecules, we propose a novel "fragment-based" strategy for building subsystems, while our previously reported "molecule-based" strategy for construction of subsystems is appropriate for periodic systems with small molecules. The "fragment-based" strategy in PBC-GEBF is demonstrated to be much more efficient than its "molecule-based" counterpart to treat crystals of large molecules. With the "molecule-based" PBC-GEBF method, we obtained consistently good NMR parameters of liquid water with B3LYP on top of neural-network-potential-based ab initio molecular dynamics (AIMD) snapshots. With the "fragment-based" PBC-GEBF approach, we predicted the 1H chemical shifts of a large macrocycle in solution based on a series of classical MD snapshots. The calculated results are in good accord with the experimental chemical shifts. Therefore, the PBC-GEBF method is expected to be a reliable and efficient tool for predicting NMR parameters of large complex systems in solutions.

The success of checkpoint inhibitors in cancer treatment is associated with the infiltration of tissue-resident memory T (Trm) cells. In this study, we found that about 30% of tumor-infiltrating lymphocytes (TIL) in the tumor microenvironment of gastric adenocarcinoma were CD69+CD103+ Trm cells. Trm cells were low in patients with metastasis, and the presence of Trm cells was associated with better prognosis in patients with gastric adenocarcinoma. Trm cells expressed high PD-1, TIGIT, and CD39 and represented tumor-reactive TILs. Instead of utilizing glucose, Trm cells relied on fatty acid oxidation for cell survival. Deprivation of fatty acid resulted in Trm cell death. In a tumor cell–T-cell coculture system, gastric adenocarcinoma cells outcompeted Trm cells for lipid uptake and induced Trm cell death. Targeting PD-L1 decreased fatty acid binding protein (Fabp) 4 and Fabp5 expression in tumor cells of gastric adenocarcinoma. In contrast, the blockade of PD-L1 increased Fabp4/5 expression in Trm cells, promoting lipid uptake by Trm cells and resulting in better survival of Trm cells in vitro and in vivo. PD-L1 blockade unleashed Trm cells specifically in the patient-derived xenograft (PDX) mice. PDX mice that did not respond to PD-L1 blockade had less Trm cells than responders. Together, these data demonstrated that Trm cells represent a subset of TILs in the antitumor immune response and that metabolic reprogramming could be a promising way to prolong the longevity of Trm cells and enhance antitumor immunity in gastric adenocarcinoma.

Photocatalysis is considered to be a green and promising technology for transforming organic contaminants into nontoxic products. In this work, a CuO/tourmaline composite with zero-dimensional/two-dimensional (0D/2D) CuO architecture was successfully obtained via a facile hydrothermal process, and its photocatalytic activity was evaluated by the degradation of methylene blue (MB). Surface element valence state and molecular vibration characterization revealed that CuO chemically interacted with tourmaline via Si–O–Cu bonds. The specific surface area of the CuO/tourmaline composite (23.60 m2 g−1) was larger than that of the pristine CuO sample (3.41 m2 g−1). The CuO/tourmaline composite exhibited excellent photocatalytic activity for the degradation of MB, which was ascribed to the increase in the quantity of the adsorption-photoreactive sites and the efficient utilization of the photoinduced charge carriers. This study provides a facile strategy for the construction of 0D/2D CuO structures and the design of tourmaline-based functional composite photocatalysts for the treatment of organic contaminants in water.

Strategies for selectively imaging and delivering drugs to tumours typically leverage differentially upregulated surface molecules on cancer cells. Here, we show that intravenously injected carbon quantum dots, functionalized with multiple paired α-carboxyl and amino groups that bind to the large neutral amino acid transporter 1 (which is expressed in most tumours), selectively accumulate in human tumour xenografts in mice and in an orthotopic mouse model of human glioma. The functionalized quantum dots, which structurally mimic large amino acids and can be loaded with aromatic drugs through π–π stacking interactions, enabled—in the absence of detectable toxicity—near-infrared fluorescence and photoacoustic imaging of the tumours and a reduction in tumour burden after the targeted delivery of chemotherapeutics to the tumours. The versatility of functionalization and high tumour selectivity of the quantum dots make them broadly suitable for tumour-specific imaging and drug delivery., Intravenously injected functionalized carbon quantum dots that bind to the large neutral amino acid transporter 1 and that structurally mimic large amino acids selectively accumulate in human tumours in mice, facilitating targeted theranostics.

This study investigated the predictive effects of executive functions on bilingual language control processes. We used a flanker task, a switching task and an n-back task to investigate inhibition, shifting, and updating, respectively. We adopted a cued language switching task to investigate the language control processes during bilingual word production. Results of linear mixed effects models showed that picture naming in switch trials was significantly slower and elicited larger stimulus-locked N2 and N400-like components. The results further showed that the flanker effect alone robustly predicted the variability of the N2 but not N400-like switch effects. These findings suggest that domain-general inhibition appears to predict the intensity of inhibition exerted on the lexical items in the non-target language during bilingual word production, but bilingual language control only partially overlaps with executive functions.

Mechanistic studies on H2 activation by the Au(I)/Pt(0) bimetallic complex as well as the electronic processes were investigated with the density functional theory method. In the reaction, the H–H ...

The Reynolds Averaged Navier-Stokes (RANS) simulation was employed to predict a turbulent flow of liquid-liquid two-phase system in standard stirred tank. The results calculated by the standard k-e...

Dynamically monitoring the clonal evolution of lung cancer and performing molecular analyses on tumor cells are challenging but necessary tasks to adjust therapeutic interventions and evaluate treatment efficacy. Circulating tumor cells (CTCs), as a "liquid biopsy", may offer an auxiliary tool to identify phenotypic transformation of solid tumors at primary or metastatic sites and uncover their corresponding molecular variation. Herein, we developed an aptamer-modified PEG-PLGA-nanofiber (PPN) microfluidic system optimized for recognizing rare CTC subtypes in lung cancer patients. This unique purification system can be adopted to monitor the clonal evolution of solid tumors by following the intrinsic immunophenotypes of CTCs, while significantly enhancing capture efficiency for polyclonal-derived tumor cells, further facilitating therapeutic evaluation via dynamic CTC enumeration. Combining with downstream single-cell sequencing, the aptamer-modified-PPN microfluidic system was able to provide early insight into tumor heterogeneity and predict histologic transformation in advance, broadening its clinical applications in lung cancer patients.