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With Internet-of-Things (IoT) devices gaining popularity, dedicated monitoring systems which accurately detect intrusion traffic for them are in high demand. Existing methods mainly use statistical spatial-temporal traffic features and machine learning models. Their practicality has been limited due to the lack of detection ability for stealthy and tricky attacks, diagnostic utility and long-term performance. To address these problems and motivated by the simplicity of mini IoT devices, we propose to construct fully packet-level models to profile traffic patterns for IoT devices by constructing automaton for short flow and long flow, where the length and direction of each packet are the representative features. We apply these fine-grained models to design and develop a traffic monitoring system, namely IoTa, to detect intrusion traffic for IoT devices. IoTa matches the ongoing traffic with patterns extracted from normal traffic traces. With visible and interactive traffic profiles, IoTa can generate interpretable alerts and is available for long-term use under reasonable human efforts. Evaluations on dozens of common IoT devices show that IoTa can achieve excellent detection accuracy (nearly perfect recalls and always over 0.999 precisions) for various intrusion traffic covering the complete kill chains. Incorrect detection results can be compensated for by error recovery mechanisms and the understandable alert context can be used by the operator to enhance the system. The diagnostic utility and little alert weariness are recognized by the experienced operators.

The synergy between locoregional therapies and immune checkpoint inhibitors has not been investigated as conversion therapy for unresectable hepatocellular carcinoma. We aimed to investigate the activity of sequential transarterial chemoembolisation (TACE) and stereotactic body radiotherapy followed by avelumab (an anti-PD-L1 drug) for locally advanced, unresectable hepatocellular carcinoma.

A novel self-excited atmospheric pressure microwave plasma jet (APMPJ) based on a coaxial line is successfully proposed for the medical treatment. The finite-element method (FEM) is applied to obtain the optimal size of the APMPJ. The plasma parameters, such as electron density and electron temperature, are calculated within 0.1 ms. When the plasma reaches a stable state, the electron density is closed to 1022 m−3, and the electron temperature is calculated to be 1.3 eV. According to the experimental results, the argon plasma jet can be self-excited at an incident power of 20 W, and the gas temperature of the plasma jet is closed to 318 K at an incident power of 15 W. In addition, the air plasma jet can be self-excited at an incident power of 110 W. Finally, the change in the density ratio of hydroxyl (OH) radical to other particles when water vapor is added to the APMPJ at different flow rates is analyzed. It is found that a small amount of water vapor can greatly increase the relative content of OH which is tested by spectrometer.

Identification of internal-rotation modes in the normal-mode analysis of complex molecules is important for accurately describing the thermodynamic properties and kinetics of complex molecules when it is necessary to treat the anharmonicity of torsions and the multiconformer anharmonicity caused by the internal rotations. However, identifying and distinguishing torsional modes are very challenging because they are coupled to one another. In this work, we present a new strategy to automatically identify torsional vibrations and separate them from the other vibrational modes. By combining a redundant-internal-coordinate auto-generation procedure with torsional projection techniques, we automate the procedure of identifying and separating the coupled torsions, and we show that we can obtain robust and consistent results with various reasonable definitions of redundant-internal-coordinate sets. This model has been implemented in a new development version of the MSTorprogram to reduce the user input needed for multistructural and torsional anharmonicity (MS-T) calculations. The new method is called multistructural and torsional anharmonicity with a coupled torsional potential and delocalized torsions ([MS-T(CD)]. As example applications, we consider MS-T(CD) calculations on three molecules (2-hexyl radical, n-propylbenzene, and 5-hydroperoxy-6-oxohexanoylperoxy radical) that have multiple rotors and that provide challenges to choosing good sets of nonredundant-internal coordinates, and we compare the performance of the new strategy to five other torsion identification methods. The new strategy is demonstrated to be efficient in separating the torsional and nontorsional elements in the Hessian matrix, as well as in providing reasonable projected nontorsional frequencies to be used for calculations of partition function and thermochemistry.

ABSTRACTSucrose, an essential carbohydrate, is transported from source to sink organs in the phloem and is involved in a variety of physiological and metabolic processes in plants. Sucrose transporter proteins (SUTs) may play significant parts in the phloem loading and unloading of sucrose. In our study, the SUTgene family was identified in four Solanaceae species (Capsicum annuum, Solanum lycopersicum, S. melongena, and S. tuberosum) and other 14 plant species ranged from lower and high plants. The comprehensive analysis was performed by integration of chromosomal distribution, gene structure, conserved motifs, evolutionary relationship and expression profiles during pepper growth under stresses. Chromosome mapping revealed that SUTgenes in Solanaceae were distributed on chromosomes 4, 10 and 11. Gene structure analysis showed that the subgroup 1 members have the same number of introns and exons. All the SUTshad 12 transmembrane structural domains exception from CaSUT2and SmSUT2, indicating that a structure variation might occurred among the Solanaceae SUT proteins. We also found a total of 20 conserved motifs, with over half of them shared by all SUT proteins, and the SUT proteins from the same subgroup shared common motifs. Phylogenetic analysis divided a total of 72 SUTgenes in the plant species tested into three groups, and subgroup 1 might have diverged from a single common ancestor prior to the mono-dicot split. Finally, expression levels of CaSUTswere induced significantly under heat, cold, and salt treatments, indicating diverse functions of the CaSUTsto adapt to adverse environments.

Systemic inflammation markers have been demonstrated to be associated with prognosis in various tumors. In this study, we aimed to assess the value of neutrophil-to-lymphocyte ratio (NLR), platelet-to-lymphocyte ratio, lymphocyte-to-monocyte ratio (LMR), systemic immune-inflammation index and the counts of lymphocyte, monocyte and neutrophil in predicting prognosis among patients with resected pancreatic neuroendocrine neoplasms (pNENs).A total of 174 patients were included in the study. Univariate and multivariate analyses were performed to evaluate the predictive roles of inflammation markers for relapse-free survival (RFS) and overall survival (OS) in pNEN patients.The optimal cut-off values of NLR, LMR and lymphocyte count were 1.9, 5.0 and 1.4 × 109/L, respectively, determined by the X-tile software. RFS was found to be significantly longer in patients with NLR ≤1.9 (P= 0.041), LMR >5.0 (P< 0.001) and lymphocyte count >1.4 × 109/L (P= 0.002) in comparison to those with NLR >1.9, LMR ≤5.0 and lymphocyte count ≤1.4 × 109/L, respectively. Multivariate analysis revealed that LMR (hazard ratio 0.30, 95% CI 0.11–0.85, P= 0.023) was an independent predictor for RFS, but not NLR or lymphocyte count. For long-term survival analysis, patients with NLR ≤1.9 (P= 0.016) were found to be associated with favorable OS, but NLR was not an independent factor validated by multivariate analysis.Preoperative LMR is an independent systemic inflammation marker to predict relapses in pNEN patients who underwent curative resections, whose clinical value needs to be verified in further large sample-based prospective studies.

An efficient molecular iodine-catalyzed three-component cascade reaction for the construction of 2-phenylnaphtho[2,1-d]selenazoles from naphthalen-2-amine, aldehydes, and selenium powder has been developed. The present approach has the advantages of metal-free conditions, simple operation, and available raw materials. Moreover, the mechanism of the study proved that the reaction underwent a radical process.

Hypergraph generation has found wide applications in data analysis, social networks, and communication networks. Although various hypergraph generation methods have been proposed, many challenges remain. On the one hand, traditional hypergraph generation methods are time-consuming since they rely on computing various statistics about hypergraph distributions prior to generation. On the other hand, they store many intermediate variables in the process of hypergraph generation, thus depleting a large number of memory resources, which could lead to memory explosion. To address these issues, we present a novel deep generative model for hypergraph generation (DGMH), which consists of a node selection module and a hyperedge size decision module. In DGMH, each hyperedge is treated as an embedding in a high-dimensional space, where values along specific dimensions represent the probabilities of node inclusion in the hyperedge. The node selection module captures the distribution of hyperedge embeddings and identifies other latent hyperedge embeddings within the space. In addition, the hyperedge size decision module determines the hyperedge size based on the hyperedge embedding. We sample a certain number of nodes from the categorical distribution parameterized by the embedding and assign these nodes to the hyperedge, an essential step in hyperedge generation. Once a sufficient number of hyperedges are generated, they are connected through common nodes to form a complete hypergraph. Experimental results demonstrate the effectiveness of DGMH in capturing the structural distribution of hypergraphs in a short time while maintaining a modest memory footprint during the generation process. [ABSTRACT FROM AUTHOR]

A novel palladium-catalyzed interannular selective C–H silylation of 1,1′-biaryl-2-acetamides is described. The combination of palladium catalyst with copper oxidant enables meta- or ortho-selective C–H silylation by employing hexamethyldisilane as a trimethylsilyl source, which relies on the control of NBE derivatives as a switch, thus providing straightforward access to divergent silicon-containing 1,1′-biaryl-2-acetamides.

A novel palladium-catalyzed three-component cascade reaction of aryl halides with norbornene and hexamethyldisilane has been described, which allows the simultaneous construction of two C–Si bonds and one C–C bond. The method achieves ortho C–H functionalization of aryl halides through the formation of the five-membered palladacycle, leading to norbornene-containing arylsilanes.

The MSTor program is a computer program for calculating partition functions and thermodynamic functions of complex gas-phase molecules with multiple torsions; the multi-structural approximation with torsional anharmonicity (MS-T) can be used based on either a coupled torsional potential or an uncoupled torsional potential. The program can also carry out calculations in the multiple-structure local harmonic (MS-LH) approximation or multi-structural local quasiharmonic (MS-LQ) approximation or by the dual-level MS-T method. Furthermore, the program package includes eight utility codes that can be used as stand-alone programs to help the user to generate the input files for the code or to generate comparison results. The 2023 version of MSTor includes a new capability, namely automatic identification of torsional modes with redundant internal coordinates. Program title: MSTor 2023 CPC Library link to program files: https://doi.org/10.17632/t4y5wds856.1 Licensing provisions: Apache 2.0 Programming language: Fortran 90, C, and Perl Journal references of previous versions: Comput. Phys. Comm. 183 (2012) 1803; Comput. Phys. Comm. 184 (2013) 2032 Does the new version supersede the previous version?: Yes. Nature of problem: Calculation of the partition functions and thermodynamic functions (standard-state energy, enthalpy, entropy, and free energy as functions of temperature) of molecules or transition states involving multiple torsional motions. Solution method: The program uses the multi-structural approximation with torsional anharmonicity, a coupled torsional potential, and delocalized torsions MS-T(CD) [1]. The program also provides results for the multi-structural local harmonic approximation or local quasiharmonic approximation, and it can also be used for the original multi-structural approximation with torsional anharmonicity and a coupled torsional potential MS-T(C) [2] or an uncoupled torsional potential MS-T(U) [3]. The program can also carry out dual-level [4] MS-T(CD), MS-T(C), and MS-T(U) calculations. Reasons for new version: The new version increases functionality and is more user friendly. The main enhancement is the capability for automatic identification of torsional modes with redundant internal coordinates. Summary of revisions: A newly developed torsional identification approach for complex molecules has been implemented in the MSTor program. The method, called multi-structural torsion method with a coupled torsional potential and delocalized torsions MS-T(CD), is based on Baker et al.'s delocalized internal-coordinates method and on Zheng and Truhlar's torsional projection method. By using a redundant-internal-coordinate auto-generation procedure, the MS-T(CD) method circumvents the need in the original MS-T method for the user to define nonredundant internal coordinates, and it can straightforwardly identify and separate the coupled torsions from the Cartesian Hessian. This greatly simplifies the user input, and it helps users to obtain robust and consistent results. MSTor now sets the redundant internal coordinate scheme as the default method. A new utility code, DLMSTor.exe , is provided to allow dual-level calculations. The $framechain and $framedef sections were reintroduced to the code as optional sections. If these sections are used, the D matrix is calculated using the scheme of Kilpatrick and Pitzer and one should always get correct values for the moments of inertia. Various utility codes were modified to help ensure that structures that are equivalent under rotation to other structures (and thus indistinguishable when considering overall rotation and torsions) are still properly included in the Voronoi tessellation step (which does not fully exploit overall rotational symmetry). The mcvorm.exe utility code was modified to correctly calculate uncertainties and to take advantage of rotational symmetries (at least for linear-chain molecules) and mirror-image symmetries, if present, in the calculation of the uncertainty estimates. We added a new keyword, MTUMME, that provides an option to write a density-of-states file for version 2023 (in preparation) of the TUMME [5] master equation program. Some minor bugs are fixed so the code now compiles properly with the GNU gfortran compiler (version 12.2.1), the NVidia HPC Fortran compiler pgfortran (version 21.3), and the Intel compiler ifort. The output format is cleaned, and unused variables and arrays are removed. The new version has an increased number of test runs, and the manual is improved and updated. The program authors are J. Zheng, W. Chen, S. L. Mielke, J. L. Bao, R. Meana-Pañeda, K. L. Clarkson, X. Xu, and D. G. Truhlar; the new version announcement authors are W. Chen, J. Zheng, J. L. Bao, D. G. Truhlar, and X. Xu; the primary corresponding author is X. Xu. [1] MS-T(CD) method: Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions, W. Chen, P. Zhang, D.G. Truhlar, J. Zheng, X. Xu, Journal of Chemical Theory and Computation 18 (2022) 7671–7682. [2] MS-T(C) method: Quantum Thermochemistry: Multi-Structural Method with Torsional Anharmonicity Based on a Coupled Torsional Potential, J. Zheng and D.G. Truhlar, Journal of Chemical Theory and Computation 9 (2013) 1356–1367. [3] MS-T(U) method: Practical Methods for Including Torsional Anharmonicity in Thermochemical Calculations of Complex Molecules: The Internal-Coordinate Multi-Structural Approximation, J. Zheng, T. Yu, E. Papajak, I, M. Alecu, S.L. Mielke, and D.G. Truhlar, Physical Chemistry Chemical Physics 13 (2011) 10885–10907. [4] Dual-level MS-T method: Dual-Level Method for Estimating Multi-Structural Partition Functions with Torsional Anharmonicity, J.L. Bao, L. Xing, D.G. Truhlar, Journal of Chemical Theory and Computation. 13 (2017), 2511-2522. [5] TUMME: Tsinghua University Minnesota Master Equation program, R.M. Zhang, X. Xu, and D.G. Truhlar, Computer Physics Communications 270 (2021), 108140/1-17. [ABSTRACT FROM AUTHOR]

Supplemental Digital Content is available in the text.Docetaxel-based chemotherapy can lead to fluid retention and secondary peripheral edema of the extremities, but its association with lymphedema remains unclear. In this study, we retrospectively investigated the relationship between adjuvant docetaxel-based chemotherapy and breast cancer-related lymphedema. Patients with stage II/III breast cancer who received adjuvant chemotherapy were evaluated for lymphedema on the basis of arm circumference measurements. The incidence and risk factors of lymphedema were determined by Kaplan–Meier and Cox proportional hazard analyses. A total of 320 patients were included. Specifically, 182 patients received docetaxel and 138 patients did not receive docetaxel. Compared with docetaxel-free chemotherapy, docetaxel-based chemotherapy significantly increased the 2.5-year cumulative incidence of all-grade lymphedema (19.91 vs. 32.09%; P=0.011), which was further verified in grade 1–2 (P=0.012), but not in grade 3 lymphedema (P=0.448). Similar results were found in a comparison between docetaxel and nontaxane, but not in a comparison between docetaxel and other taxanes. Multivariate analysis showed that docetaxel-based chemotherapy is an independent risk factor for both all-grade (hazard ratio=1.73; P=0.017) and grade 1–2 lymphedema (hazard ratio=1.87; P=0.022). In conclusion, adjuvant docetaxel-based chemotherapy significantly increased the risk of breast cancer-related lymphedema.

The nucleobase analogue 2-amino-6-chloropurine was modified on the surface of polyamidoamine (PAMAM) to construct a derivative AP-PAMAM, and then it was used as a gene carrier for miR-23b delivery to achieve the anti-tumor effects. The carrier AP-PAMAM could condense miR-23b into stable nanoparticles with a particle size of 97.3 nm (N/P ratio of 50), which was favorable for the cellular uptake of nanoparticles. Compared with PAMAM, AP-PAMAM exhibited an obviously enhanced transfection efficiency through the transfection assay of plasmids pEGFP-N3 and pGL-3. Using the human lung adenocarcinoma cell line A549 as a model, AP-PAMAM-mediated miR-23b delivery could achieve a stronger anti-proliferative effect than PAMAM/miR-23b. The inhibition of cell proliferation was elucidated to be associated with the apoptotic induction (apoptotic ratio of 23.2%) and S phase arrest owing to the decreased expression level of cyclin D1. Meanwhile, the AP-PAMAM-mediated miR-23b delivery could suppress the cell migration and invasion of cancer cells through wound healing and Transwell migration assays. In summary, the PAMAM derivative-mediated miR-23b delivery could be a promising strategy for achieving tumor gene therapy.

Abstract3-n-Butylphthalide (NBP), one of the chemical constituents of celery oil, is used for the treatment of many central nervous system diseases, including Parkinson's disease, Alzheimer's disease and cerebral ischemia. NBP showed potent neuroprotective effects by decreasing oxidative damage, inhibiting inflammatory responses, improving mitochondrial function, and reducing neuronal apoptosis.© 2014 S. Karger AG, Basel

A newly synthesized aromatic sulfonate compound, complex 2with formula of K2[H3COOC-C6H3(SO3)2]·2H2O(methyl 3,5-disulfo-benzoate dipotassium dihydrate) was synthesized and characterized by elemental analysis, infrared(IR) spectrometry, nuclear magnetic resonance(NMR) and crystal structure measurement. Single-crystal X-ray diffraction(XRD) revealed that complex 2crystallized in the triclinic system with space group $$P_{\bar 1}$$. Complex 2was used as nucleating agent for poly(L-lactide)(PLLA). The crystallization of PLLA with powder of complex 2was investigated by means of differential scanning calorimetry(DSC) and polarized optical microscopy (POM). The results prove that complex 2was effective as nucleating agent for PLLA. It could accelerate crystallization by reducing the induction time and increasing the density of nuclei in the crystallization process. The half-time of crystallization(t0.5) for pure PLLA was about 8 times longer than that of PLLA sample with 1.0%(mass fraction) of complex 2.

The prediction of a protein–protein interaction site (PPI site) plays a very important role in the biochemical process, and lots of computational methods have been proposed in the past. However, the majority of the past methods are time consuming and lack accuracy. Hence, coming up with an effective computational method is necessary. In this article, we present a novel computational model called RGN (residue-based graph attention and convolutional network) to predict PPI sites. In our paper, the protein is treated as a graph. The amino acid can be seen as the node in the graph structure. The position-specific scoring matrix, hidden Markov model, hydrogen bond estimation algorithm, and ProtBert are applied as node features. The edges are decided by the spatial distance between the amino acids. Then, we utilize a residue-based graph convolutional network and graph attention network to further extract the deeper feature. Finally, the processed node feature is fed into the prediction layer. We show the superiority of our model by comparing it with the other four protein structure-based methods and five protein sequence-based methods. Our model obtains the best performance on all the evaluation metrics (accuracy, precision, recall, F1score, Matthews correlation coefficient, area under the receiver operating characteristic curve, and area under the precision recall curve). We also conduct a case study to demonstrate that extracting the protein information from the protein structure perspective is effective and points out the difficult aspect of PPI site prediction.

Divalent samarocene complex [(C5H9C5H4)2Sm(tetrahydrofuran)2] was prepared and characterized and used to catalyze the ring-opening polymerization of L-lactide (L-LA) and copolymerization of L-LA with caprolactone (CL). Several factors affecting monomer conversion and molecular weight of polymer, such as polymerization time, temperature, monomer/catalyst ratio, and solvent, were examined. The results indicated that polymerization was rapid, with monomer conversions reaching 100% within 1 h, and the conformation of L-LA was retained. The structure of the block copolymer of CL/L-LA was characterized by NMR and differential scanning calorimetry. The morphological changes during crystallization of poly(caprolactone) (PCL)-b-P(L-LA) copolymer were monitored with real-time hot-stage atomic force microscopy (AFM). The effect of temperature on the morphological change and crystallization behavior of PCL-b-P(L-LA) copolymer was demonstrated through AFM observation. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 2667–2675, 2003

NdCl3reacted with C6H5CH2C5H4Na in the ratio 1:1 at -78°C giving [C6H5CH2C5H4NdCl2· nTHF], which then was reacted with C8H8K2/THF to yield the title complex [(C8H8)3(C6H5CH2C5H4)Nd2K(THF)3] (C6H5CH2C5H4= benzylcyclopentadienyl). The crystal structure of the Nd complex was determined by X-ray diffraction and revealed that the benzyl group is coordinated to the potassium atom to form a new type of trinuclear complex [(η8-C8H8)Nd(μ2-η8-C8H8K(THF) (η3-C6H5CH2-μ2— η5— C5H4)Nd (THF)2(η8-C8H8)]. Copyright © 1996 Elsevier Science Ltd