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Deubiquitinating enzymes (DUBs) play a pivotal role in regulating the antiviral immune response by targeting members of the RLR signaling pathway. As a pivotal member of the RLR pathway, TRAF3 is essential for activating the MAVS/TBK-1/IRF3 signaling pathway in response to viral infection. Despite its importance, the function of DUBs in the TRAF3-mediated antiviral response is poorly understood. Ubiquitin-specific protease 26 (USP26) regulates the RLR signaling pathway to modulate the antiviral immune response. The results demonstrate that EV71 infection upregulates the expression of USP26. Knockdown of USP26 significantly enhances EV71-induced expression of IFN-β and downstream interferon-stimulated genes (ISGs). Deficiency of USP26 not only inhibits EV71 replication but also weakens the host's resistance to EV71 infection. USP26 physically interacts with TRAF3 and reduces the K63-linked polyubiquitination of TRAF3, thereby promoting pIRF3-mediated antiviral signaling. USP26 physically interacts with TRAF3 and reduces the K63-linked polyubiquitination of TRAF3, thereby promoting pIRF3-mediated antiviral signaling. Conversely, knockdown of USP26 leads to an increase in the K63-linked polyubiquitination of TRAF3. These findings unequivocally establish the essential role of USP26 in RLR signaling and significantly contribute to the understanding of deubiquitination-mediated regulation of innate antiviral responses. [ABSTRACT FROM AUTHOR]

The development of a quadratic unitary coupled-cluster singles and doubles (qUCCSD) based self-consistent polarization propagator method is reported. We present a simple strategy for truncating the commutator expansion of the unitary version of coupled-cluster transformed Hamiltonian H ̄ . The qUCCSD method for the electronic ground state includes up to double commutators for the amplitude equations and up to cubic commutators for the energy expression. The qUCCSD excited-state eigenvalue equations include up to double commutators for the singles–singles block of H ̄ , single commutators for the singles–doubles and doubles–singles blocks, and the bare Hamiltonian for the doubles–doubles block. Benchmark qUCCSD calculations of the ground-state properties and excitation energies for representative molecules demonstrate significant improvement of the accuracy and robustness over the previous UCC3 scheme derived using Møller–Plesset perturbation theory. [ABSTRACT FROM AUTHOR]

This paper studies a class of gradient-descent heuristic algorithms for the bi-level demand adjustment problem (DAP), which seeks to adjust origin-destination (OD) matrices based on observed link flows in congested transportation networks. We first present a general gradient-descent solution framework for the bi-level DAP and then examine and further develop its two building blocks, namely, the gradient approximation and stepsize calculation. This paper presents two gradient approximation and four stepsize calculation methods, of which two stepsize methods are newly developed. Similarities and differences between these algorithms, as well as the relevant implementation issues are discussed in great detail. The numerical results show that algorithms employing the new stepsize calculation strategies consistently outperform existing algorithms in terms of both computational precision and efficiency. [ABSTRACT FROM AUTHOR]

In a recent work (J. Sci. Comput. 85 (2020), no. 3), the author generalized the Chebyshev-Davidson method appeared in standard eigenvalue problems to symmetric generalized eigenvalue problems. The theoretical derivation indicates that the Chebyshev-Davidson method for symmetric generalized eigenvalue problems only admits local convergence; thus, in this paper, we adopt a flexible strategy to improve the global convergence and to save number of iteration steps. Moreover, the deflation technique used for computing several eigenpairs in the proposed Chebyshev-Davidson method cannot be implemented in parallel; therefore, we construct a flexible block Chebyshev-Davidson method for computing several eigenpairs of symmetric generalized eigenvalue problems. The block implementation is important in scientific computing since it allows parallelism and efficient use of local memory. Numerical experiments are carried out to show great superiority and robustness over some state-of-the-art iteration methods. [ABSTRACT FROM AUTHOR]

We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theory based noniterative or approximate iterative treatments of triple excitations when applied to the determination of highly accurate potential energy curves (PECs) of ionic dimers, such as the X Σ g + 2 electronic ground state of Rb2+. Such computations are of current interest for the understanding of ion–atom interactions in the ultracold regime. We demonstrate that these CC methods lead to an unphysical long-range barrier for the Rb2+ system. The barrier is small but spoils the long-range behavior of the PEC. The effect is also found for other X2+ systems, such as X = Li, Na, and K. Calculations using a flexible framework for obtaining leading perturbative triples corrections derived using an analytic CC singles and doubles energy derivative formulation demonstrate that the origin of this problem lies in the use of T ̂ 3 amplitudes obtained from approximate CC singles, doubles, and triples amplitude equations. It is shown that the unphysical barrier is related to a symmetry instability of the underlying Hartree–Fock mean-field solution, leading to orbitals representing two +0.5-fold charged ions in the limit of separated fragments. This, in turn, leads to a wrong 1/R asymptote of the interaction potential computed by perturbation-based CC approximations. Physically meaningful perturbative corrections in the long-range tail of the PEC may instead be obtained using symmetry-broken reference determinants. [ABSTRACT FROM AUTHOR]

An up-to-date overview of the CFOUR program system is given. After providing a brief outline of the evolution of the program since its inception in 1989, a comprehensive presentation is given of its well-known capabilities for high-level coupled-cluster theory and its application to molecular properties. Subsequent to this generally well-known background information, much of the remaining content focuses on lesser-known capabilities of CFOUR, most of which have become available to the public only recently or will become available in the near future. Each of these new features is illustrated by a representative example, with additional discussion targeted to educating users as to classes of applications that are now enabled by these capabilities. Finally, some speculation about future directions is given, and the mode of distribution and support for CFOUR are outlined. [ABSTRACT FROM AUTHOR]

Exact two-component (X2C) coupled-cluster calculations of electronic g-factors for heavy-atom-containing small molecules pertinent to search of new physics beyond the standard model (BSM) is reported. A magnetic-field-dependent unitary transformation of the Dirac Hamiltonian has been adopted to enable a simple inclusion of the quantum electrodynamics correction to the free-electron g-factor in the four-component formulation. The X2C transformation is subsequently employed to eliminate the positronic degrees of freedom to enhance computational efficiency without significant loss of accuracy. The relationship of the present scheme to alternative four- and two-component formulations is discussed. To demonstrate the accuracy and usefulness of the present X2C scheme, we report coupled-cluster calculations for electronic g-factors of representative heavy-metal-containing small molecules including those relevant to precision spectroscopic search of BSM physics. [ABSTRACT FROM AUTHOR]

Aim: To evaluate the change in signal intensity (SI) and volume (V) from multiparametric magnetic resonance imaging (MRI) for assessing the response of locally advanced rectal cancer (LARC) to chemoradiotherapy (CRT). Materials and methods: Eight‐two LARC patients who underwent pre‐ and post‐CRT T2‐weighted (T2W), apparent diffusion coefficient (ADC), and contrast‐enhanced T1‐weighted (ceT1W) MRI were retrospectively analyzed. The change of volume (%△V) and relative SI ratio (%△SIR) from each sequence were determined. All LARCs were confirmed pathologically and classified as tumor regression grade (TRG) ‐0, 1, 2,or 3. Descriptive statistics and receiver operating characteristic (ROC) analysis, with calculation of area under the curve (AUC), were used to compare the diagnostic performances. Results: Sixteen patients had TRG‐0, 15 had TRG‐1, 35 had TRG‐2, and 16 had TRG‐3. Except for ADC‐%△SIR, the remaining %△V and %△SIR values on MR sequences had significant differences among the four groups. The %△V and %△SIR (alone or together) did not distinguish TRG‐1 from TRG‐2, nor TRG‐2 from TRG‐3; however, differences between other TRGs were identified by %△V and %△SIR. The combined use of ADC‐%△V and T2W‐%△SIR provided the best diagnostic performance in distinguishing of TRG‐0 from TRG‐2 (AUC: 0.954) and from TRG‐3 (AUC: 1.000). Conclusions: Preoperative MRI of LARC patients after CRT has high diagnostic value for determination TRG, and may therefore improve the selection of patients most suitable for surgery. [ABSTRACT FROM AUTHOR]

Objectives: Use of an AI system based on deep learning to investigate whether the system can aid in distinguishing malignant from benign calcifications on spot magnification mammograms, thus potentially reducing unnecessary biopsies. Methods: In this retrospective study, we included public and in-house datasets with annotations for the calcifications on both craniocaudal and mediolateral oblique vies, or both craniocaudal and mediolateral views of each case of mammograms. All the lesions had pathological results for correlation. Our system comprised an algorithm based on You Only Look Once (YOLO) named adaptive multiscale decision fusion module. The algorithm was pre-trained on a public dataset, Curated Breast Imaging Subset of Digital Database for Screening Mammography (CBIS-DDSM), then re-trained and tested on the in-house dataset of spot magnification mammograms. The performance of the system was investigated by receiver operating characteristic (ROC) analysis. Results: We included 1872 images from 753 calcification cases (414 benign and 339 malignant) from CBIS-DDSM. From the in-house dataset, 636 cases (432 benign and 204 malignant) with 1269 spot magnification mammograms were included, with all lesions being recommended for biopsy by radiologists. The area under the ROC curve for our system on the in-house testing dataset was 0.888 (95% CI 0.868–0.908), with a sensitivity of 88.4% (95% CI 86.9–8.99%), specificity of 80.8% (95% CI 77.6–84%), and an accuracy of 84.6% (95% CI 81.8–87.4%) at the optimal cutoff value. Using the system with two views of spot magnification mammograms, 80.8% benign biopsies could be avoided. Conclusion: The AI system showed good accuracy for classification of calcifications on spot magnification mammograms which were all categorized as suspicious by radiologists, thereby potentially reducing unnecessary biopsies. [ABSTRACT FROM AUTHOR]

The implementation of an equation-of-motion coupled-cluster singles and doubles augmented with a noniterative triples correction [EOM-CCSD(T)(a)*] method [D. A. Matthews and J. F. Stanton, J. Chem. Phys. 145, 124102 (2016)] with an exact two-component Hamiltonian using atomic mean-field spin-orbit integrals (X2CAMF) is reported. Benchmark calculations show that both the correction from triple excitations in the cluster operator to the similarity-transformed Hamiltonian and the contribution from triple excitations in excited-state eigenvalue equations make important contributions to computed excitation energies of molecules containing heavy elements. X2CAMF-EOM-CCSD(T)(a)* excitation energies and excited-state properties for low-lying excited states of As2, Sb2, and Bi2 are in significantly better agreement with corresponding experimental values than EOM-CCSD ones. X2CAMF-EOM-CCSD(T)(a)* calculations have also been demonstrated to provide accurate results for excitation energies of low-lying excited states of bare uranyl ion U O 2 2 + , hereby resolving a long-standing debate on this topic. [ABSTRACT FROM AUTHOR]

High spinal cord injury (SCI) leads to persistent and debilitating compromise in respiratory function. Cervical SCI not only causes the death of phrenic motor neurons (PhMNs) that innervate the diaphragm, but also damages descending respiratory pathways originating in the rostral ventral respiratory group (rVRG) located in the brainstem, resulting in denervation and consequent silencing of spared PhMNs located caudal to injury. It is imperative to determine whether interventions targeting rVRG axon growth and respiratory neural circuit reconnection are efficacious in chronic cervical contusion SCI, given that the vast majority of individuals are chronically-injured and most cases of SCI involve contusion-type damage to the cervical region. We therefore employed a rat model of chronic cervical hemicontusion to test therapeutic manipulations aimed at reconstructing damaged rVRG-PhMN-diaphragm circuitry to achieve recovery of respiratory function. At a chronic time point post-injury, we systemically administered: an antagonist peptide directed against phosphatase and tensin homolog (PTEN), a central inhibitor of neuron-intrinsic axon growth potential; an antagonist peptide directed against receptor-type protein tyrosine phosphatase sigma (PTPσ), another important negative regulator of axon growth capacity; or a combination of these two peptides. PTEN antagonist peptide (PAP4) promoted partial recovery of diaphragm motor activity out to nine months post-injury (though this effect depended on the anesthetic regimen used during recording), while PTPσ peptide did not impact diaphragm function after cervical SCI. Furthermore, PAP4 promoted robust growth of descending bulbospinal rVRG axons caudal to the injury within the denervated portion of the PhMN pool, while PTPσ peptide did not affect rVRG axon growth at this location that is critical to control of diaphragmatic respiratory function. In conclusion, we find that, when PTEN inhibition is targeted at a chronic time point following cervical contusion, our non-invasive PAP4 strategy can successfully promote significant regrowth of damaged respiratory neural circuitry and also partial recovery of diaphragm motor function. • PTEN antagonist peptide promotes partial diaphragm motor recovery in chronic cervical contusion SCI. • PTPσ inhibitory peptide does not impact diaphragm motor recovery in chronic cervical contusion SCI. • PTEN antagonist peptide promotes growth of bulbospinal rVRG axons in chronic cervical contusion SCI. • PTPσ peptide does not affect rVRG axon growth in chronic cervical contusion SCI. [ABSTRACT FROM AUTHOR]

Electrochromic materials carry out redox reactions and change their colors upon external bias. These materials are the primary component in constructing smart windows for energy saving in buildings or vehicles. Enhancing the electrochromic performances of the materials is crucial for their practical applications. Micropatterned poly(3,4-ethylenedioxythiophene) (mPEDOT) thin films are electrodeposited on indium tin oxide conducting glass in this study. Their electrochromic properties, including transmittance modulation ability, color-switching rates, and coloration efficiency, are investigated and compared with nonpatterned PEDOT thin films. The mPEDOT thin films exhibited faster coloring and bleaching speeds and higher coloration efficiency than the PEDOT thin films while keeping similar transmittance modulation ability. The results suggest that micropatterning an electrochromic material thin film might enhance its electrochromic performances. This research demonstrates the possibility of promoting the color-switching rate of a PEDOT thin film by micropatterning it. [ABSTRACT FROM AUTHOR]

Angiopoietin-like protein 1 (ANGPTL1) is a member of the ANGPTL family that suppresses angiogenesis, cancer invasion, metastasis, and cancer progression. ANGPTL1 is down-regulated in various cancers including colorectal cancer (CRC); however, the effects and mechanisms of ANGPTL1 on liver metastasis and cancer stemness in CRC are poorly understood. In the present study, we identified that ANGPTL1 was down-regulated in CRC and inversely correlated with metastasis and poor clinical outcomes in CRC patients form the ONCOMINE database and Human Tissue Microarray staining. ANGPTL1 significantly suppressed the migration/invasion abilities, the expression of cancer stem cell (CSC) markers, and sphere formation by enhancing FOXO3a expression, which contributed to the reduction of stem cell transcription factor SOX2 expression in CRC cells. Consistently, overexpression of ANGPTL1 reduced liver metastasis, tumor growth, and tumorigenicity in tumor-bearing mice. ANGPTL1 expression was negatively correlated with CSC markers expression and poor clinical outcomes in CRC patients. Taken together, these findings demonstrate that the molecular mechanisms of ANGPTL1 in colorectal cancer stem cell progression may provide a novel therapeutic strategy for CRC. [ABSTRACT FROM AUTHOR]

Point cloud registration precision degrades when the scene contains symmetric structures or repeated patches. Also, the common operation of continuous downsampling in existing registration methods causes the loss of detailed information and leads to further registration precision degradation. In this paper, we propose a high precision point cloud registration network (HPNet) to learn discriminative features by considering both multi-scale information and position information. We first propose a multi-scale feature extraction module similar to the feature pyramid that allows the extracted features to contain multi-scale information. Then, an information interaction is performed on the features to learn global contextual information by using Transformer with a hybrid position encoding, which takes into account both absolute and relative positions of points. Finally, the features obtained from the information interaction module are directly used to predict the point correspondences. Comprehensive experiments on 3DMatch, 3DLoMatch, ModelNet, and ModelLoNet datasets demonstrate the state-of-the-art performance of the proposed method and the implementation of HPNet in SLAM shows its effectiveness in real application. [Display omitted] • Point cloud registration loses detail information during continuous downsampling. • Feature fusion of low-level detail information and high-level semantic information. • Hybrid position encoding consider both absolute and relative positions. positions. • Point cloud registration algorithms applied to SLAM. [ABSTRACT FROM AUTHOR]

The current study evaluated the effect of SGLT-2 inhibitor, empagliflozin, on blood pressure reduction in Chinese elderly hypertension patients with type 2 diabetes and investigated its possible mechanisms. 124 patients were randomized to receive 25 mg empagliflozin QD, or placebo double blind for 12 weeks. Patients underwent 24-h ABPM. Endothelial function and arterial stiffness were also measured prior to randomization and at week 12. At week 12, adjusted mean difference versus placebo in change from baseline in mean 24-h SBP was − 8.14 mmHg (95% CI − 10.32, − 3.96, P = 0.005). At week 12, adjusted mean difference versus placebo in change from baseline in mean 24-h DBP was − 5.27 mmHg (95% CI − 8.19, − 1.35, P < 0.001). Changes in office BP were consistent with ABPM. Empagliflozin was well tolerated. Empagliflozin was associated with significant and clinically meaningful reductions in BP versus placebo in Chinese elderly patients with type 2 diabetes and hypertension. The underlying mechanisms possiblely at least in part were the improvements of endothelial function and arterial stiffness associated with empagliflozin. Registration number: ChiCTR2100054678, Registration date: December 23, 2021. [ABSTRACT FROM AUTHOR]

The present study evaluated the effects of dapagliflozin, a SGLT2 inhibitor, or dapagliflozin plus metformin versus metformin monotherapy in patients with metabolic syndrome. This study included patients who admitted in Jiangxi Provincial People's Hospital from January 1, 2017 to December 31, 2019 and were diagnosed with metabolic syndrome. A total of 248 participants were randomly assigned to divide into three groups: dapagliflozin group; metformin group; dapagliflozin in combined with metformin group. Dapagliflozin group and metformin group were associated with similar improvements in components of metabolic syndrome. Relative to dapagliflozin or metformin monotherapy, dapagliflozin combined with metformin provided greater improvements in components of metabolic syndrome. So did HOMA-IR scores, fasting plasma insulin and inflammatory indicators (hsCRP, PMN/HDL-C and Monocytes/HDL-C). Dapagliflozin improved all components of metabolic syndrome in patients with metabolic syndrome. Furthermore, dapagliflozin combined with metformin showed more meaningful improvements in any of components of metabolic syndrome than dapagliflozin or metformin monotherapy. [ABSTRACT FROM AUTHOR]

Transparent superhydrophobic films are attractive for applications in a wide range of fields, such as electronics, windshields and displays. However, it is especially challenging to manufacture a superhydrophobic film with high transparency and mechanical robustness because the high transparency and superhydrophobicity are generally competitive surface properties while the robustness and water repellency are also mutually exclusive. In this paper, transparent superhydrophobic boehmite (γ-AlOOH) films modified by perfluorodecyltrisethoxysilane (C 16 H 19 F 17 O 3 Si) with different morphology were prepared via a simple hydrothermal method in a solution of Al(NO 3) 3 ·9H 2 O and CH 3 COONa. The results showed that morphology impacted the wettability, transparency and mechanical durability of the film. The superhydrophobic boehmite film synthesized at the proportion of 40: 1 (Al(NO 3) 3 ·9H 2 O: CH 3 COONa) consisted of nano scale flaky boehmite clusters perpendicular to the glass surface and micro-nano scale pores between the crystals and achieved a high wear resistance, good chemical stability and appropriate transparency. The formation mechanism of this film and the reason for its mechanical robustness was explored in this paper. It was proposed that the excellent wear resistance benefited from the frame microstructure formed by interconnected flaky crystal clusters as well as the chemical bonding between the boehmite grain and the glass substrate. The nanostructure boehmite film prepared by the simple hydrothermal method in this paper not only could reach a proper balance between superhydrophobicity and transparency, but also exhibited an excellent mechanical durability, which demonstrated a potential application prospect in the field of transparent superhydrophobicity. [ABSTRACT FROM AUTHOR]

• A scale-up approach was developed to predict pilot-scale PFAS removal from RSSCT data. • Crushing IX resins had little effect on total IX capacity and packed bed density. • PFAS breakthrough curves were independent of influent PFAS concentration. • Film diffusion was important in controlling PFAS uptake rates. • PFAS uptake capacity depended on Sherwood number and particle shape factor. Anion exchange (IX) is a readily implementable water treatment method that can effectively remove per- and polyfluoroalkyl substances (PFAS). The overarching objective of this research was to predict PFAS removal in full- or pilot-scale packed-bed IX resin contactors from rapid small-scale column test (RSSCT) data. Specific objectives were to (1) assess the effects of IX resin crushing on total anion exchange capacity and packed bed density, (2) determine the effects of initial PFAS concentration on PFAS uptake capacity, (3) determine the rate-limiting step controlling PFAS uptake kinetics, (4) determine the effects of hydraulic loading rate on PFAS uptake capacity, and (5) link constant diffusivity RSSCT data to pilot test data to develop a scale-up protocol. Experiments were conducted with two single-use IX resins and three water matrices, including coagulated surface water and groundwater. Crushing IX resin did not substantially change the bed density and total anion exchange capacity, but the morphology of particles changed from almost perfectly spherical to irregularly shaped. PFAS uptake capacity was independent of influent PFAS concentrations in the 30–300 ng/L range. This finding facilitated the development of an RSSCT scale-up approach because influent PFAS concentrations in RSSCTs and corresponding pilot tests often differ. Biot number values and data from interrupted RSSCTs demonstrated that film diffusion or a combination of film diffusion and intraparticle diffusion controls the rate of PFAS uptake by IX resins. From RSSCTs with identical empty bed contact times but different hydraulic loading rates (v f), PFAS uptake capacity was found to be a function of the square root of the product of Sherwood number and particle shape factor (S h × ϕ). Using a constant diffusivity RSSCT design with a reduced v f , full- or pilot-scale PFAS breakthrough data can therefore be predicted by multiplying the bed volumes of water treated in the RSSCT by a factor of (S h p i l o t × ϕ p i l o t ) / (S h R S S C T × ϕ R S S C T ) . This research will support the design of future IX treatment processes in the context of PFAS remediation and drinking water treatment. [Display omitted] [ABSTRACT FROM AUTHOR]

Bombyx mandarina silk fibers, as a precious resource of wild silk fibers, have some different characteristics to Bombyx mori silk fibers. To make a better use of this precious green material in various fields, it is necessary to investigate the characteristics of the fibers. In this research, the structure and properties of Bombyx mori silk fiber, Hybrid silk fiber, and Bombyx mandarina silk fiber are studied and analyzed. In terms of secondary structure, β-sheet structures are dominant in all three fibers while random coil and α-helix structures account for smaller portions of the fibers. Bombyx mandarina silk fiber exhibits a characteristic of amino acid distribution where the content of glycine is higher than that of alanine. The further analysis indicates the breaking strength of B. mandarina silk fibers is superior to that of B. mori silk fiber although Bombyx mandarina silk fiber is finer than Bombyx mori silk fiber. Our investigations provide a significant guide in the development and utilization of these precious silk resources, and Bombyx mandarina and Hybrid silk fibers show good potential for application in the same fields as Bombyx mori silk fibers. [ABSTRACT FROM AUTHOR]

A perturbative approach to compute second-order spin-orbit (SO) corrections to a spin-free Dirac-Coulomb Hartree-Fock (SFDC-HF) calculation is suggested. The proposed scheme treats the difference between the DC and SFDC Hamiltonian as perturbation and exploits analytic second-derivative techniques. In addition, a cost-effective scheme for incorporating relativistic effects in high-accuracy calculations is suggested consisting of a SFDC coupled-cluster treatment augmented by perturbative SO corrections obtained at the HF level. Benchmark calculations for the hydrogen halides HX, X = F-At as well as the coinage-metal fluorides CuF, AgF, and AuF demonstrate the accuracy of the proposed perturbative treatment of SO effects on energies and electrical properties in comparison with the more rigorous full DC treatment. Furthermore, we present, as an application of our scheme, results for the electrical properties of AuF and XeAuF. [ABSTRACT FROM AUTHOR]

Development of an atomic mean-field (AMF) spin–orbit approach within the spin-free exact two-component theory in its one-electron variant (SFX2C-1e) together with pilot applications are reported. The effective one-electron spin–orbit integral matrix in the four-component representation is assembled as a direct sum of one-centre spin–orbit integral matrices with the mean-field two-electron contributions evaluated using atomic SFX2C-1e Hartree–Fock density matrices. It is then transformed into two-component representation using analytic SFX2C-1e energy derivative formulation. The resulting two-component spin–orbit integral matrix is by design suitable for use in perturbative calculations of spin–orbit coupling, treating SFX2C-1e wavefunctions as unperturbed states. The accuracy of the present AMF approach has been demonstrated using benchmark calculations of spin–orbit splittings for representative diatomic radicals at the equation-of-motion coupled-cluster singles and doubles level. To demonstrate the applicability and accuracy of the present perturbative spin–orbit scheme in calculations of challenging heavy-element containing systems, a thorough computational investigation of six low-lying electronic states of ThO + is reported. [ABSTRACT FROM AUTHOR]

A cost-effective treatment of scalar-relativistic effects on nuclear magnetic shieldings based on the spin-free exact-two-component theory in its one-electron variant (SFX2C-1e) is presented. The SFX2C-1e scheme gains its computational efficiency, in comparison to the four-component approach, from a focus on spin-free contributions and from the elimination of the small component. For the calculation of nuclear magnetic shieldings, the separation of spin-free and spin-dependent terms in the parent four-component theory is carried out here for the matrix representation of the Dirac equation in terms of a restricted-magnetically balanced gauge-including atomic orbital basis. The resulting spin-free four-component matrix elements required to calculate nuclear magnetic shieldings are then used to construct the corresponding SFX2C-1e Hamiltonian and its perturbed counterpart in the context of SFX2C-1e analytic derivative theory. To demonstrate the applicability of the approach, we report coupled-cluster calculations for prototypical problems such as the 17O shieldings of transition-metal oxo complexes (MO42-, M = Cr, Mo, and W) and the 129Xe shieldings of xenon fluorides (XeF2, XeF4, and XeF6). [ABSTRACT FROM AUTHOR]

We report nonrelativistic and scalar-relativistic coupled-cluster calculations of the copper quadrupole-coupling constants for eleven small copper-containing compounds. It is shown to be necessary to treat both electron-correlation and scalar-relativistic effects on the same footing even for a qualitatively correct description, because both effects are significant and are strongly coupled in the case of Cu electric-field gradients. We show that the three scalar-relativistic schemes employed in the present study-the leading order of direct perturbation theory, the spin-free exact two-component theory in its one-electron variant, and the spin-free Dirac-Coulomb approach-provide accurate treatments of scalar-relativistic effects for the copper compounds under study. Furthermore, we demonstrate that results close to the basis-set limit can be obtained by augmenting large uncontracted standard basis sets for copper with additional steep functions. It is also shown that high-level correlation effects (those beyond the perturbative treatment of triple excitations) make important contributions in the present case. [ABSTRACT FROM AUTHOR]

Objective: We aimed to investigate the associations between school-level characteristics and obesity among Chinese primary school children with consideration of individual-level characteristics.Design: This cross-sectional study was conducted in 2015/2016. School-level characteristics were assessed using an interviewer-administered school questionnaire, and a 'school-based obesity prevention index' was further developed. Individual-level characteristics were collected by self-administered questionnaires. Objectively measured height and weight of students were collected, and obesity status was classified according to the International Obesity Task Force criteria for Asian children. Generalised linear mixed models were used to estimate the associations among the school- and individual-level characteristics and obesity of students.Setting: Thirty-seven primary schools from an urban and a rural district of Beijing, China.Participants: School staffs, 2201 students and their parents.Results: The school-based obesity prevention index involved the number of health professionals, availability of students' health records, monitoring students' nutrition status, frequency of health education activities, reporting achievements of obesity prevention activities to parents, duration of physical activity during school time and availability of playground equipment. The prevalence of obesity was lower in schools with the higher index value compared with that in schools with the lower index value (OR 0·56; 95 % CI 0·40, 0·79). Some individual-level characteristics were negatively associated with childhood obesity: liking sports, duration of screen time ≤2 h/d, perceived lower eating speed, parental non-overweight/obesity.Conclusions: Irrespective of individual-level characteristics, the specific school-level characteristics had a cumulative effect on obesity among Chinese primary school children. Further school-based obesity intervention should consider these characteristics simultaneously. [ABSTRACT FROM AUTHOR]

Background: The associations between physical activity (PA), sedentary behaviour (SB) and bone health may be differentially affected by weight status during growth. This study aims to assess the cross-sectional and longitudinal associations between PA, SB and bone stiffness index (SI) in European children and adolescents, taking the weight status into consideration. Methods: Calcaneus SI was first measured by quantitative ultrasound among children aged 2–9 years old in 2007/08. It was measured again after 2 years in the IDEFICS study and after 6 years in the I. Family study. A sample of 2008 participants with time spent at sports clubs, watching TV and playing computer/games self-reported by questionnaire, and a subsample of 1037 participants with SB, light PA (LPA) and moderate-to-vigorous PA (MVPA) objectively measured using Actigraph accelerometers were included in the analyses. Weight status was defined as thin/normal and overweight/obese according to the extended International Obesity Task Force criteria. Linear mixed-effects models were used to estimate the cross-sectional and longitudinal associations between PA, SB and SI percentiles, stratified by weight status. Results: The cross-sectional association between weekly duration of watching TV and SI percentiles was negative in thin/normal weight group (β = − 0.35, p = 0.008). However, baseline weekly duration of watching TV (β = − 0.63, p = 0.021) and change after 2 years (β = − 0.63, p = 0.022) as well as the change in weekly duration of playing computer/games after 6 years (β = − 0.75, p = 0.019) were inversely associated with corresponding changes in SI percentiles in overweight/obese group. Change in time spent at sports clubs was positively associated with change in SI percentiles after 2 years (β = 1.28, p = 0.001), with comparable effect sizes across weight status. In the subsample with accelerometer data, we found a positive cross-sectional association between MVPA and SI percentiles in thin/normal weight group. Baseline MVPA predicted changes in SI percentiles after 2 and 6 years in all groups. Conclusions: Our results suggested the beneficial effect of PA on SI. However, the increasing durations of screen-based SB might be risk factors for SI development, especially in overweight/obese children and adolescents. [ABSTRACT FROM AUTHOR]

Large deviation rates are determined for quantities associated with a Markov branching process (X t : t ≥ 0) having offspring mean m ∈ (1 , ∞) and split rate a > 0. The principal quantities examined are P (| X t + τ / X t − exp (a (m − 1) t) | > 𝜖) and P (| W − W t | > 𝜖) , where W is the almost sure limit of an appropriately normed version of X t . Modifications and conditional versions are examined. Some of this requires determination of the asymptotic behavior of harmonic moments E (X t − r). [ABSTRACT FROM AUTHOR]

For high-precision positioning and navigation systems, the positioning precision of receiver is jeopardized by multipath interference. Multipath suppression methods based on data processing have drawn much attention recently. The critical step of data processing-based method is to estimate multipath parameters. However, most multipath suppression methods falling into the category of data processing-based methods are limited to Gaussian noises, which means the performance of these methods may be degraded in non-Gaussian noises which are encountered quite often in reality. Besides, only static multipath case is studied in most existing literature, which is not sufficient for potential applications since the occurrence and the disappearance of multipath are always changeable along the movement of receiver. To address these problems, the maximum correntropy criterion(MCC) and the generalized maximum correntropy criterion(GMCC) are integrated into the traditional adaptive multipath estimation(AME) algorithm, named as MCC-AME and GMCC-AME, to handle the dynamic multipath estimation problem in non-Gaussian noises. Furthermore, MCC-AME and GMCC-AME are further improved by adopting forgetting factor, named as RMCC-AME and RGMCC-AME, to improve estimation accuracy and reduce time consumption in a recursive way. The four proposed algorithms also address the problems that the formerly proposed entropy-based multipath estimation algorithms are sensitive to the initial estimation and that the assumption of fixed number of multipath is required. The performance of the four proposed algorithms are analyzed and compared. The analytical results show that GMCC-AME outperforms MCC-AME regarding convergent speed, estimation accuracy and robustness, and RGMCC-AME performs even better than RMCC-AME in the same regard. [ABSTRACT FROM AUTHOR]

Objective: The purpose of this study was to investigate and summarize the characteristics of spontaneous cerebrospinal fluid rhinorrhea cases and the efficacy of transnasal endoscopic repair of spontaneous cerebrospinal fluid rhinorrhea with the assistance of computer-assisted navigation system. Methods: This is a retrospective study including 21 adult patients with spontaneous cerebrospinal fluid rhinorrhea who underwent transnasal endoscopic repair with the assistance of computer-assisted navigation system between January 2007 and December 2017. Data collected included patient demographics, body mass index, patient symptoms, biochemical findings, radiographic findings, location of defect, type and size of defect, type of repair, follow-up time, reoccurrence, and complications. Results: Spontaneous cerebrospinal fluid rhinorrhea was more commonly seen in females who were middle-aged and overweight in our series. The effluent was determined as cerebrospinal fluid by testing of glucose concentration and β2-transferrin. The location of the lesion was determined by rigid nasal endoscopy combined with radiologic study. Intraoperatively, the skull base defects were found most frequently on the ethmoid roof in 12 cases (57.1%), followed by the cribriform plate in seven cases (33.3%), and sphenoid sinus in two cases (9.5%). The size of the skull base defect was < 5 mm in 13 cases, 5 mm ~ 10 mm in six cases and two cases involved defects of ≥ 10 mm. The graft materials were chosen based on the size of the defect. In small leaks, the thigh muscle was dumbbell-shaped herniated into the bony defect, reinforced by fascia lata. Larger defects were packed with the anterior part of middle turbinate with an overlay of fascia lata. All 21 patients had no recurrence of cerebrospinal fluid rhinorrhea during the follow-up period, which ranged from 11 to 24 months. Conclusion: The transnasal endoscopic approach with assistance of computer-assisted navigation system is a safe and effective procedure for the repair of spontaneous cerebrospinal fluid rhinorrhea. [ABSTRACT FROM AUTHOR]

Following the theoretical development of a spin-adapted state-specific multi-reference second-order perturbation theory (SA-SSMRPT2) as expounded in the preceding publication, we discuss here its implementation and the results of its applications to potential energy curves (PECs) of various electronic states of small molecules. In particular, we illustrate its efficacy in states of various spin multiplicities and varying multi-reference character. Both Mo\ller-Plesset (MP) and Epstein-Nesbet (EN) type of partitions have been explored. Also, a straightforward Rayleigh-Schrödinger (RS) and Brillouin-Wigner (BW) version of the SA-SSMRPT2 have been studied. Ground state PECs were computed for singlet states of HF, BH, and H2O molecules as well as the doublet state of NH2 and BeH radicals and compared to corresponding full configuration interaction numbers, which serve as benchmark results. As an extensive application on a production level, the ground state PECs of N2, a classic example of multiple-bond breaking, were calculated using cc-pVXZ (X = 3,4,5) basis and then extrapolated to obtain estimates of the complete basis set limit. Vibrational energy levels were extracted from these N2 PECs, which compare favorably to the experimental values. In addition, extensive studies were also carried out on PECs of the seven low-lying excited states of the N2 molecule. Finally, it is shown that the flexibility to relax configuration coefficients in SA-SSMRPT2 helps to provide good descriptions for the avoided crossing between the two lowest 1Σ states of the LiF molecule. Our results indicate (1) that more studies are needed to draw firm conclusions about the relative efficacies of the MP and EN results and (2) that the RS version works so well as compared to the BW version that the extra computational expenses needed in the later formalism is not warranted. [ABSTRACT FROM AUTHOR]

We present in this paper a comprehensive formulation of a spin-adapted size-extensive state-specific multi-reference second-order perturbation theory (SA-SSMRPT2) as a tool for applications to molecular states of arbitrary complexity and generality. The perturbative theory emerges in the development as a result of a physically appealing quasi-linearization of a rigorously size-extensive state-specific multi-reference coupled cluster (SSMRCC) formalism [U. S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. 110, 6171 (1999)]. The formulation is intruder-free as long as the state-energy is energetically well-separated from the virtual functions. SA-SSMRPT2 works with a complete active space (CAS), and treats each of the model space functions on the same footing. This thus has the twin advantages of being capable of handling varying degrees of quasi-degeneracy and of ensuring size-extensivity. This strategy is attractive in terms of the applicability to bigger systems. A very desirable property of the parent SSMRCC theory is the explicit maintenance of size-extensivity under a variety of approximations of the working equations. We show how to generate both the Rayleigh-Schrödinger (RS) and the Brillouin-Wigner (BW) versions of SA-SSMRPT2. Unlike the traditional naive formulations, both the RS and the BW variants are manifestly size-extensive and both share the avoidance of intruders in the same manner as the parent SSMRCC. We discuss the various features of the RS as well as the BW version using several partitioning strategies of the hamiltonian. Unlike the other CAS based MRPTs, the SA-SSMRPT2 is intrinsically flexible in the sense that it is constructed in a manner that it can relax the coefficients of the reference function, or keep the coefficients frozen if we so desire. We delineate the issues pertaining to the spin-adaptation of the working equations of the SA-SSMRPT2, starting from SSMRCC, which would allow us to incorporate essentially any type open-shell configuration-state functions (CSF) within the CAS. The formalisms presented here will be applied extensively in a companion paper to assess their efficacy. [ABSTRACT FROM AUTHOR]

The formulation and implementation of the spin-free (SF) exact two-component (X2c) theory at the one-electron level (SFX2c-1e) is extended in the present work to the analytic evaluation of second derivatives of the energy. In the X2c-1e scheme, the four-component one-electron Dirac Hamiltonian is block diagonalized in its matrix representation and the resulting 'electrons-only' two-component Hamiltonian is then used together with untransformed two-electron interactions. The derivatives of the two-component Hamiltonian can thus be obtained by means of simple manipulations of the parent four-component Hamiltonian integrals and derivative integrals. The SF version of X2c-1e can furthermore exploit available nonrelativistic quantum-chemical codes in a straightforward manner. As a first application of analytic SFX2c-1e second derivatives, we report a systematic study of the equilibrium geometry and vibrational frequencies for the bent ground state of the copper hydroxide (CuOH) molecule. Scalar-relativistic, electron-correlation, and basis-set effects on these properties are carefully assessed. [ABSTRACT FROM AUTHOR]

We report the implementation of analytic energy gradients for the evaluation of first-order electrical properties and nuclear forces within the framework of the spin-free (SF) exact two-component (X2c) theory. In the scheme presented here, referred to in the following as SFX2c-1e, the decoupling of electronic and positronic solutions is performed for the one-electron Dirac Hamiltonian in its matrix representation using a single unitary transformation. The resulting two-component one-electron matrix Hamiltonian is combined with untransformed two-electron interactions for subsequent self-consistent-field and electron-correlated calculations. The 'picture-change' effect in the calculation of properties is taken into account by considering the full derivative of the two-component Hamiltonian matrix with respect to the external perturbation. The applicability of the analytic-gradient scheme presented here is demonstrated in benchmark calculations. SFX2c-1e results for the dipole moments and electric-field gradients of the hydrogen halides are compared with those obtained from nonrelativistic, SF high-order Douglas-Kroll-Hess, and SF Dirac-Coulomb calculations. It is shown that the use of untransformed two-electron interactions introduces rather small errors for these properties. As a first application of the analytic geometrical gradient, we report the equilibrium geometry of methylcopper (CuCH3) determined at various levels of theory. [ABSTRACT FROM AUTHOR]

We report an analytical scheme for the calculation of first-order electrical properties using the spin-free Dirac-Coulomb (SFDC) Hamiltonian, thereby exploiting the well-developed density-matrix formulations in nonrelativistic coupled-cluster (CC) derivative theory. Orbital relaxation effects are fully accounted for by including the relaxation of the correlated orbitals with respect to orbitals of all types, viz., frozen-core, occupied, virtual, and negative energy state orbitals. To demonstrate the applicability of the presented scheme, we report benchmark calculations for first-order electrical properties of the hydrogen halides, HX with X = F, Cl, Br, I, At, and a first application to the iodo(fluoro)methanes, CHnF3 - nI, n = 0-3. The results obtained from the SFDC calculations are compared to those from nonrelativistic calculations, those obtained via leading-order direct perturbation theory as well as those from full Dirac-Coulomb calculations. It is shown that the full inclusion of spin-free (SF) relativistic effects is necessary to obtain accurate first-order electrical properties in the presence of fifth-row elements. The SFDC scheme is also recommended for applications to systems containing lighter elements because it introduces no extra cost in the rate-determining steps of a CC calculation in comparison to the nonrelativistic case. On the other hand, spin-orbit contributions are generally small for first-order electrical properties of closed-shell molecules and may be handled efficiently by means of perturbation theory. [ABSTRACT FROM AUTHOR]

Several four-component relativistic approaches for nuclear magnetic shielding constant have recently been proposed and their formal relationships have also been established [Xiao et al., J. Chem. Phys. 126, 214101 (2007)]. It is shown here that the approaches can be recast into a unified form via the generic ansatz of orbital decomposition. The extension of the formalisms to magnetizability (and nuclear spin-spin coupling) is straightforward. Exact analytical expressions are also derived for both the shielding constant and magnetizability of the hydrogenlike atom in the ground state. A series of calculations on Rn85+ and Rn is then carried out to reveal the performance of the various methods with respect to the basis set requirement, leading to the conclusion that it is absolutely essential to explicitly account for the magnetic balance condition. However, different ways of doing so lead to quite similar results. It is also demonstrated that only extremely compact negative energy states are important for the total shieldings and their effects are hence essentially canceled out for chemical shifts. This has important implications for further theoretical developments. [ABSTRACT FROM AUTHOR]

A new computational framework for spinor-based relativistic exact two-component (X2C) calculations is developed using contracted basis sets with a spin–orbit contraction scheme. Generally contracted, j-adapted basis sets of p-block elements using primitive functions in the correlation-consistent basis sets are constructed for the X2C Hamiltonian with atomic mean-field spin–orbit integrals (the X2CAMF scheme). The contraction coefficients are taken from atomic X2CAMF Hartree–Fock spinors, thereby following the simple concept of a linear combination of atomic orbitals. Benchmark calculations of spin–orbit splittings, equilibrium bond lengths, and harmonic vibrational frequencies demonstrate the accuracy and efficacy of the j-adapted spin–orbit contraction scheme. [ABSTRACT FROM AUTHOR]

• A simple and novel approach to fabricate natural silkworm cocoon composites is developed. • These cocoon composites have dense fiber networks and low porosities. • These cocoon composites exhibit significantly improved thermal and mechanical properties. • The strengthening mechanisms for this approach are found. In this study, we developed a simple route to fabricate natural silkworm cocoon composites with dense fiber networks and low porosities. The thermal and mechanical properties of these modified cocoons are significantly improved. Especially, the tensile strength, elongation, toughness and the average peeling force of the cocoon constructed by three silkworm larvae simultaneously are found to be 1.7, 1.5, 2.1 and 2.1 times higher than those of the normal cocoon, respectively. These special cocoons with good mechanical properties could be applied to produce high-performance artificial cocoon composites, biomimetic and ballistic materials. [ABSTRACT FROM AUTHOR]

Functional fluorescent silkworm silk holds promise for many important applications in biomedical engineering, optics, and photonics. However, it remains a challenge to obtain fluorescent silk in scale-up with both good mechanical properties and highly stable fluorescence simultaneously. In this work, we report a highly efficient strategy to produce fluorescent silk through directly feeding silkworm larvae with graphene quantum dots or CdSe/ZnS core–shell quantum dots. The obtained quantum dots-reinforced luminescent silkworm silk has superior mechanical strength and toughness, stable fluorescence, and good biocompatibility in comparison with the normal or fluorescent dye-colored silk. The strategy proposed in this work is environmental and economical and, also importantly, can generate superior luminescent silks in large scale. This study also provides possible cues for fabricating durable, fluorescent microdevices, and fabrics. [ABSTRACT FROM AUTHOR]

Tumor invasion is considered a major promoter in the initiation of tumor metastasis, which is supposed to cause most cancer-related deaths. In the present study, octreotide (OCT)-modified daunorubicin plus dihydroartemisinin liposomes were developed and characterized. Evaluations were undertaken on breast cancer MDA-MB-435S cells and MDA-MB-435S xenografts nude mice. The liposomes were ∼100 nm in size with a narrow polydispersity index. In vitro results showed that the OCT-modified daunorubicin plus dihydroartemisinin liposomes could enhance cytotoxicity and cellular uptake by OCT-SSTRs (somatostatin receptors)-mediated active targeting, block on tumor cell wound healing and migration by incorporating dihydroartemisinin. The action mechanism might be related to regulations on E-cadherin, α5β1-integrin, TGF-β1, VEGF and MMP2/9 in breast cancer cells. In vivo, the liposomes displayed a prolonged circulating time, more accumulation in tumor location, and a robust overall antitumor efficacy with no obvious toxicity at the test dose in MDA-MB-435S xenograft mice. In conclusion, the OCT-modified daunorubicin plus dihydroartemisinin liposomes could prevent breast cancer invasion, hence providing a possible strategy for treatment of metastatic breast cancer. [ABSTRACT FROM AUTHOR]

Background: Breast cancer is an alarming global public health problem and a main cause of cancer-related death in women. Systemic chemotherapy is the most widely used treatment for breast cancer. However, current chemotherapy treatments are far from desirable due to poor targeting specificity, severe side effects and vasculogenic mimicry (VM). Purpose: Hyaluronic acid (HA)-modified daunorubicin plus honokiol (HNK) cationic liposomes were prepared and characterised for treatment of breast cancer by eliminating VM. Methods: HA-modified daunorubicin plus HNK cationic liposomes were prepared by a thin-film hydration method. Evaluations were performed on MCF-7 cells and MDA-MB-435S cells, which are human breast cancer cells, and xenografts of MDA-MB-435S cells. Results: In vitro results revealed that the HA-modified daunorubicin plus HNK cationic liposomes enhanced the cellular uptake and destroyed VM channels. In vivo results demonstrated that the liposomes prolonged the circulation time in the blood, obviously accumulated in the tumour region, and enhanced the overall anticancer effects. Action mechanisms were related to down-regulation of VM protein indicators including FAK, EphA2, MMP-2 and MMP-9. Conclusions: The prepared HA-modified daunorubicin plus HNK cationic liposomes may serve as a promising therapeutic strategy for the treatment of breast cancer. [ABSTRACT FROM AUTHOR]

Context: Non-small cell lung carcinoma (NSCLC) is a type of epithelial lung cancer that accounts for approximately 80-85% of lung carcinoma cases. Chemotherapy for the NSCLC is unsatisfactory due to multidrug resistance, nonselectively distributions and the accompanying side effects. Objective: The objective of this study was to develop a kind of PTD modified paclitaxel anti-resistant liposomes to overcome these chemotherapy limitations. Method: The studies were performed on LLT cells and resistant LLT cells in vitro and on NSCLC xenograft mice in vivo, respectively. Results and discussion: In vitro results showed that the liposomes with suitable physicochemical characteristics could significantly increase intracellular uptake in both LLT cells and resistant LLT cells, evidently inhibit the growth of cancer cells, and clearly induce the apoptosis of resistant LLT cells. Studies on resistant LLT cells xenograft mice demonstrated that the liposomes magnificently enhanced the anticancer efficacy in vivo. Involved action mechanisms were down-regulation of adenosine triphosphate binding cassette transporters on resistant LLT cells, and activation of the apoptotic enzymes (caspase 8/9/3). Conclusion: The PTD modified paclitaxel anti-resistant liposomes may provide a promising strategy for treatment of the drug-resistant non-small cell lung cancer. [ABSTRACT FROM AUTHOR]

Micropatterned Prussian blue (mPB) films are directly deposited onto indium tin oxide/polyethylene terephthalate (ITO/PET) conducting plastic substrates by electrostatic field-assisted potentiostatic and pulse potentiostatic deposition method in this study. A micropattern deposition selectivity, S , which is defined based on the film thickness ratio, is used to evaluate the quality of the mPB films. Adequate deposition parameters, such as the applying potential and the deposition time, are scrutinized for the preparation of mPB films with high S . Surface morphology and thickness of the mPB films are investigated using optical microscope, scanning electron microscope and a surface profiler. PB films with distinct micropattern structures can be successfully obtained by controlling the deposition parameters. Thin mPB films (thickness smaller than 100 nm) can be obtained by potentiostatic deposition with high S . Pulse potentiostatic deposition method is instead more suitable for the preparation of thicker mPB films (thickness up to 2 μm) and at the same time maintains high S . These electrodeposition methods might find its potential applications in preparing micropatterned functional materials on plastic conducting substrates for flexible electronic devices. [ABSTRACT FROM AUTHOR]

Glioma is the most common primary malignant brain tumor with a poor prognosis. The application of chemotherapeutic drugs is limited due to the existence of blood-brain barrier and serious side effects. Liposomes have been proven to be a stable and useful drug delivery system for tumors. In this paper, WGA (wheat germ agglutinin) modified vinorelbine cationic liposomes had been successfully constructed for treating glioma. In the liposomes, WGA was modified on the liposomal surface for crossing the blood-brain barrier and increasing the targeting effects, 3-(N-(N′, N′-dimethylaminoethane) carbamoyl) cholesterol (DC-Chol) was used as cationic material and vinorelbine was encapsulated in the aqueous core of liposomes to inhibit tumor metastasis and kill tumor cells. Studies were performed on C6 cells in vitro and were verified in brain glioma-bearing mice in vivo. Results in vitro demonstrated that the targeting liposomes could induce C6 cells apoptosis, promote drugs across the blood-brain barrier, inhibit the metastasis of tumor cells and increase targeting effects to tumor cells. Meanwhile, action mechanism studies showed that the targeting liposomes could down-regulate PI3K, MMP-2, MMP-9 and FAK to inhibit tumor metastasis. Results in vivo exhibited that the targeting liposomes displayed an obvious antitumor efficacy by accumulating selectively in tumor site and exhibited low toxicity to blood system and major organs. Hence, WGA modified vinorelbine cationic liposomes might provide a safe and efficient therapy strategy for glioma. [ABSTRACT FROM AUTHOR]

Treatment effect of chemotherapy for aggressive non-small-cell lung cancer (NSCLC) is usually unsatisfactory for non-selective distributions of anticancer drugs, generation of vasculogenic mimicry (VM) channels, high metastasis and recurrence rate. Therefore, we developed a kind of dequalinium (DQA) modified paclitaxel plus honokiol micelles in this study to destroy VM channels and inhibit tumour metastasis. In vitro assays indicated that the targeting paclitaxel micelles with ideal physicochemical characteristics could exhibit not only the powerful cytotoxicity on Lewis lung tumour (LLT) cells but also the effective suppression on VM channels and tumour metastasis. Action mechanism studies manifested that DQA modified paclitaxel plus honokiol micelles could activate apoptotic enzymes caspase-3 and caspase-9 as well as down-regulate FAK, PI3K, MMP-2 and MMP-9. In vivo assays indicated that polymeric micelles could increase selective accumulation of chemotherapeutic drugs at tumour sites and showed a conspicuous antitumour efficacy. Hence, the DQA modified paclitaxel plus honokiol micelles prepared in this study provided a potential treatment strategy for NSCLC. [ABSTRACT FROM AUTHOR]

Air gap membrane distillation (AGMD) and permeate gap membrane distillation (PGMD) were investigated and compared through self-developed hollow fiber membrane modules with internal energy recovery. The effects of the feed temperature, the coolant temperature, the flow rate, the gap thermal conductivity, and the gap width on the flux and the gained output ratio (GOR) were evaluated experimentally. The gap between the membrane and the condensing surface was a key factor affecting the flux and the GOR in both AGMD and PGMD. It was found that the improvement of gap thermal conductivity using brass net was useless in improving flux and GOR. The permeate water filled in the gap changed the process of mass and heat transfer in the gap which gave rise to the increase in the flux and thermal recovery. The flux and GOR in PGMD increased by 7.9% and 59.82% in the gap of 0.5 mm compared to the AGMD. The salt rejection of all experiments was greater than 99.8%. [ABSTRACT FROM AUTHOR]

Tumor invasion is considered a major promoter in the initiation of tumor metastasis, which is supposed to cause most cancer-related deaths. In the present study, octreotide (OCT)-modified daunorubicin plus dihydroartemisinin liposomes were developed and characterized. Evaluations were undertaken on breast cancer MDA-MB-435S cells and MDA-MB-435S xenografts nude mice. The liposomes were ∼100 nm in size with a narrow polydispersity index. In vitro results showed that the OCT-modified daunorubicin plus dihydroartemisinin liposomes could enhance cytotoxicity and cellular uptake by OCT-SSTRs (somatostatin receptors)-mediated active targeting, block on tumor cell wound healing and migration by incorporating dihydroartemisinin. The action mechanism might be related to regulations on E-cadherin, α5β1-integrin, TGF-β1, VEGF and MMP2/9 in breast cancer cells. In vivo, the liposomes displayed a prolonged circulating time, more accumulation in tumor location, and a robust overall antitumor efficacy with no obvious toxicity at the test dose in MDA-MB-435S xenograft mice. In conclusion, the OCT-modified daunorubicin plus dihydroartemisinin liposomes could prevent breast cancer invasion, hence providing a possible strategy for treatment of metastatic breast cancer. [ABSTRACT FROM AUTHOR]

We report high efficiency linearly polarized Cerenkov radiation (CR) generation in a photonic crystal fiber with suspended rectangle core. The frequency up-conversion via the Cerenkov radiation upon pumping of Yb-doped femtosecond fiber laser is discussed in details. Experiment results show that the output spectrum contains, besides the infrared supercontinuum, intense green Cerenkov radiation around 536 nm, which carry about 43% of the pump energy at best. The influence of the high birefringence and dispersion character on the Cerenkov radiation generation is discussed. Experiment and simulation results indicate that the rectangle core photonic crystal fiber acts like single-mode single-polarization fiber at the pump wavelength. Only the pulse component along with the slow axis could be confined in the rectangle core well and release Cerenkov radiation efficiently. The Output green Cerenkov radiation is also demonstrated to be linearly polarized. Experiments results agree well with the theoretical predictions. [ABSTRACT FROM AUTHOR]

Bortezomib is a proteasome inhibitor that has been widely adopted for the treatment of hematological malignancies, including multiple myeloma and lymphoma, and has been considered significantly more tolerable compared with traditional chemotherapeutic drugs. Bortezomib has some potential side effects that involve a number of systems, including the gastrointestinal, hematological, nervous and musculoskeletal systems; however, involvement of the endocrine system is rare. We herein report the case of a patient treated for multiple myeloma who developed the syndrome of inappropriate antidiuretic hormone secretion after bortezomib was added to his chemotherapy regimen. Following treatment with an infusion of hypertonic saline and fluid restriction for >2 months, the serum sodium level gradually recovered. [ABSTRACT FROM AUTHOR]

In this study, we raised silkworm larvae from the fifth instar with a modified diet of copper or silver nanoparticles (NPs) combined with mulberry leaves. Silkworm larvae growth was characterized according to larvae weight, survival rate, cocooning and silk glands microstructures. Cu or Ag element distributions in their tissues were examined with inductively couple plasma mass spectroscopy. The properties of silkworm silks were investigated with Fourier transform infrared (FTIR) and amino acid analyses, thermogravimetric and quasi-static tensile tests. Our results depicted a primary concentration distribution map of Cu or Ag element in silkworm larva tissues by the modified diet, and Cu or Ag NPs had slightly negative influences on the growth of the silkworm larvae. Results from FTIR spectra and amino acid analyses showed that the Cu or Ag NPs slightly inhibited the β -sheet conformation transition and promoted the crystallization of silk protein. Furthermore, copper or silver NPs obviously enhanced the thermal stability and mechanical properties of silkworm silk with a coupling competitive mechanism. This study expands our ability to obtain distinctive reinforced silkworm silks in a green and effective way and to gain an elementary comprehension of nano-bio interactions between a model organism, Bombyx mori silkworm, and metallic nanoparticles. [ABSTRACT FROM AUTHOR]

Tungsten trixoide/titania (WO-titania) composite thin films with W/Ti molar ratios of 100/0, 98/2, 96/4, 94/6 92/8 and 90/10 were prepared on fluorine-doped tin oxide conducting glass, and their electrochromic (EC) and photoelectrochromic (PEC) performances were investigated in this study. The composite thin films were synthesized by sol-gel process using peroxotungstic acid and titanium (IV) n-butoxide as the precursors. The surface morphology and composition of the composite thin films were characterized using scanning electron microscope with energy dispersive spectrometer. Electrochemical experiments with in situ spectroscopic measurement were employed to study the EC properties of the composite thin films. It was found that the presence of titania in the WO matrix might slightly decreases its EC performance. PEC cells using the composite thin films as the working electrode and a sputtered semitransparent platinum thin film on ITO as the counter electrode were fabricated and their PEC performances were investigated. The device using composite thin film prepared from sol solution with a W/Ti molar ratio of 96/4 exhibited the best PEC performance. [ABSTRACT FROM AUTHOR]