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Graph neural networks (GNNs) have been proven effective in the fast and accurate prediction of nuclear magnetic resonance (NMR) chemical shifts of a molecule. Existing methods, despite their effectiveness, suffer from high space complexity and are therefore limited to relatively small molecules. In this work, we propose a scalable GNN for NMR chemical shift prediction. To reduce the space complexity, we sparsify the graph representation of a molecule by regarding only heavy atoms as nodes and their chemical bonds as edges. To better learn from the sparsified graph representation, we improve the message passing and readout functions in the GNN. For the message passing function, we adapt the attention mechanism and residual connection to better capture local information around each node. For the readout function, we use both node-level and graph-level embeddings as the local and global information to better predict node-level chemical shifts. Through the experimental investigation using

The seasonal characteristics of atmospheric water-soluble organic nitrogen (WSON) in particulate matter with a diameter of 2.5 μm or smaller (PM

We demonstrate the nonvolatile and volatile memory characteristics of a gate-all-around silicon nanowire feedback field-effect transistor (FBFET) with a nitride charge-storage layer analyzed by a commercial TCAD simulator. Our FBFET exhibits a threshold voltage window of 0.76 V with a programming/erasing time of ${1}~\mu \text{s}$ in the nonvolatile memory mode. We investigated the delay of read operations with accumulated charges in the intrinsic channel region in this memory mode. Moreover, the FBFET exhibits a sensing margin of 6.3 $\mu \text{A}$ and a read/write speed of 10 ns with an outstanding retention time, as well as nondestructive read characteristics in the volatile memory mode, allowing this device to operate without any refresh operation. In addition, we describe the operating principle of our device and demonstrate its potential as integrated memory for 3-D integrations.

Severe haze episodes occur frequently in the Seoul Metropolitan Area (SMA) and throughout East Asian countries, especially during the winter and early spring. We investigated the sources and chemistry of particulate matter (PM) during three winter haze episodes in Seoul that occurred between January 1st and February 10th in 2017 using a high resolution time-of-flight aerosol mass spectrometer (HR-ToF-AMS) and positive matrix factorization (PMF) analysis. The average concentration of sub-micrometer aerosol (PM1 = NR-PM1 + black carbon (BC)) was 32.6 μg/m3, which was composed of 42% organics, 27% nitrate, 11% sulfate, 13% ammonium and 4% BC by mass. Six distinct sources of organic aerosol (OA) were identified: vehicle emitted hydrocarbon-like OA (HOA), cooking OA (COA), biomass burning OA (BBOA), and 3 different types of secondary OA (SOA) with varying degrees of oxidation and temporal trends. The nitrate mass fraction increased during the three haze episodes, with nitrate accounting for 27-33% of PM1 mass. Enhanced nitrate concentrations and higher nitrate oxidation ratios (NOR), despite lower enhancement in relative humidity (RH) than the low PM loading period, suggest that regional transport of nitrate contributed to the nitrate mass during the haze periods. Lower HOA and COA concentrations during the high PM loading periods further confirm that local emissions or stagnant meteorological conditions were not the main reason for the severe haze. Residence time analysis (RTA), concentration field analysis (CFA), and column-CFA results from FLEXPART also showed that the measurement period was accompanied by atmospheric transport of nitrate, sulfate, and ammonium from eastern China. Nevertheless, we found that NO2, a precursor of nitrate, was predominantly from local emissions. These findings suggest that nitrate in Seoul is not only locally formed, but also transported from upwind areas.

In this paper, we investigate the performance of ring oscillators composed of gate-all-around (GAA) silicon nanowire (NW) field-effect transistors (FETs) with four different numbers of NW channels, for sub-10-nm logic applications. Our simulations reveal that ring oscillators with double, triple, and quadruple NW channels exhibit improvements of up to 50%, 85%, and 97%, respectively, in the oscillation frequencies (fosc), compared to a ring oscillator with a single NW channel, due to the large drive current, in spite of the increased intrinsic capacitance of a given device. Moreover, our work shows that the fosc improvement ratio of the ring oscillators becomes saturated with triple NW channels with additional load capacitances of 0.1 fF and 0.01 fF, which are similar to, or less than the intrinsic device capacitance (∼0.1 fF). Thus, our study provides an insight for determining the capacitive load and optimal number of NW channels, for device development and circuit design of GAA NW FETs.

In this paper, we present the impact ionization and tunneling operations in a newly designed dopingless device. Our proposed device functions selectively—as either a p-channel impact-ionization MOSFET (p-IMOS) or an n-channel tunneling field-effect transistor (n-TFET)—according to the bias conditions. To realize the dopingless device, the charge-plasma effect is employed to induce n- or p-type regions without any doping process, by choosing an electrode metal with an appropriate work function. The band diagrams, I–V characteristics, subthreshold swings (SS), and carrier-concentration profiles of the device under the p-IMOS and n-TFET operation modes are analyzed in our study, using a commercial device simulator. The device yields an extremely low SS of 0.53 mV/dec under the p-IMOS operation mode. It also exhibits a low off-current of approximately 10−14 A/μm and a high ION/IOFF of approximately 108, under the n-TFET operation mode.

We present results from a high-resolution chemical ionization time-of-flight mass spectrometer (HRToF-CIMS), operated with two different thermal desorption inlets, designed to characterize the gas and aerosol composition. Data from two field campaigns at forested sites are shown. Particle volatility distributions are estimated using three different methods: thermograms, elemental formulas, and measured partitioning. Thermogram-based results are consistent with those from an aerosol mass spectrometer (AMS) with a thermal denuder, implying that thermal desorption is reproducible across very different experimental setups. Estimated volatilities from the detected elemental formulas are much higher than from thermograms since many of the detected species are thermal decomposition products rather than actual SOA molecules. We show that up to 65% of citric acid decomposes substantially in the FIGAERO–CIMS, with ∼20% of its mass detected as gas-phase CO2, CO, and H2O. Once thermal decomposition effects on the det...

One to one relationship of energy transfer rate and Yb3+ quenching ratio in an erbium- ytterbium-doped fiber (EYDF) is obtained in a semi-analytical model. This model can be applied to the determination of the Yb3+ quenching ratio for various erbium-ytterbium-doped fiber samples.

Aptamers are promising next-generation ligands used in molecular imaging and theragnosis. Aptamers are synthetic nucleic acids that can be held together with complementary sequences by base-pair hybridization. In this study, the complementary oligonucleotide (cODN) hybridization-based aptamer conjugation platform was developed to use aptamers as the molecular imaging agent. The cODN was pre-labeled with fluorescent dye or radioisotope and hybridized with a matched sequence containing aptamers in aqueous conditions. The cODN platform-hybridized aptamers exhibited good serum stability and specific binding affinity towards target cancer cells both in vitro and in vivo. These results suggest that the newly designed aptamer conjugation platform offers great potential for the versatile application of aptamers as molecular imaging agents.

Background/Purpose Aptamers are oligonucleotide or peptide molecules that bind to a target molecule with high affinity and specificity. The present study aimed to evaluate the target specificity and applicability for in vivo molecular imaging of an aptamer labeled with a radioisotope. Methods The human epidermal growth factor receptor 2 (HER2/ErbB2) aptamer was radiolabeled with 18F-fluoride. HER2-positive tumor cell uptake of the aptamer was evaluated in comparison to negative controls by flow cytometry and confocal microscopy. Using 18F-labeled HER2-specific aptamer positron emission tomography (PET), in vivo molecular images of BT474 tumor-bearing mice were taken at 60, 90 and 120 minutes after injection. Results In flow cytometric analysis, HER2 aptamer showed strong binding to HER2-positive BT474 cells, while binding to HER2-negative MDA-MB231 cells was quite low. Likewise, in confocal microscopic images, the aptamer was bound to HER2-positive breast cancer cells, with minimal binding to HER2-negative cells. In vivo PET molecular imaging of BT474 tumor-bearing mice revealed significant higher uptake of the 18F-labeled HER2 specific aptamer into the tumor compared to the that of HER2-negative cell tumor(p = 0.033). HER2 aptamer was able to preferentially bind to HER2-positive breast cancer cells both in vitro and in vivo, by recognizing HER2 structure on the surface of these cells. Conclusion The 18F-labeled aptamer enabled appropriate visualization of HER2 expression by human breast cancer cells. The results suggest that a radiolabeled HER2 aptamer could potentially be applied in the development of treatment strategies or in targeted therapy against HER2-positive breast cancer cells.

In this paper, we investigate the performance of inverters and ring oscillators composed of gate-all-around (GAA) silicon nanowire and nanosheet (NSH) field-effect transistors (FETs), compared with FinFETs, for sub-10nm logic technology applications. Our TCAD transient simulations reveal that ring oscillators with 3 stacked channels with NSH width, three times wider than the fin width, exhibit improvements of up to 22% in the oscillation frequencies. compared to a ring oscillator with FinFETs. Thus, our study provides an insight for device down-selection in the development of GAA FET technology.

Recently, cysteine residue incorporation increased liposome-mediated transfection compared to unmodified peptide. Therefore, we designed novel modified SV40 NLS peptides, homodimeric (NLS-CTHD, NLS-NTHD) and closed structure (cyclic NLS), simply using disulfide bond between cysteines to develop more efficient and safe non-viral gene delivery system. The simple mix of NLS-CTHD among these novel transfection enhancing peptides with DNA increased the gene transfer potency of cationic liposomes more efficiently with no additional cytotoxicity.

The effect of chemical modification of hyaluronic acid (HA) on its distribution throughout the body was successfully visualized in nude mice through real-time bioimaging using quantum dots (QDots). Adipic acid dihydrazide modified HA (HA-ADH) was synthesized and conjugated with QDots having carboxyl terminal ligands activated with 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide and N-hydroxysulfosuccinimide. The formation of HA-QDot conjugates could be confirmed by gel permeation chromatography, fluorometry, transmission electron microscopy, and ζ-size analysis. According to the real-time bioimaging of HA-QDot conjugates after subcutaneous injection to nude mice, the fluorescence of HA-QDot conjugates with a near infrared wavelength of 800 nm could be detected up to 2 months, whereas that with an emission wavelength of 655 nm disappeared almost completely within 5 days. The results can be ascribed to the fact that near-infrared light has a high penetration depth of about 5–6 cm in the body compared to that of about 7–10 mm for visible light. Thereby, using QDots with a near-infrared emission wavelength of 800 nm, the distribution of HA-QDot conjugates throughout the body was bioimaged in real-time after their tail-vein injection into nude mice. HA-QDot conjugates with 35 mol% ADH content maintaining enough binding sites for HA receptors were mainly accumulated in the liver, while those with 68 mol% ADH content losing much of HA characteristics were evenly distributed to the tissues in the body. The results are well matched with the fact that HA receptors are abundantly present in the liver with a high specificity to HA molecules. © 2008 Wiley Periodicals, Inc. Biopolymers 89: 1144–1153, 2008. This article was originally published online as an accepted preprint. The “Published Online” date corresponds to the preprint version. You can request a copy of the preprint by emailing the Biopolymers editorial office at biopolymers@wiley.com

Technology has had a profound effect on how services are designed and delivered. There have been many changes emerging in services as a result of technology. This paper describes and provides illustrations of a framework which is useful for technology management in the service sector. The framework focuses on managing according to where the value is added in the service: in the service production system/process (knowledge-embedded) or in the worker him/herself (knowledge-based). This paper explores the strategic technology management issues on different types of service. Copyright © 2006 John Wiley & Sons, Ltd.

Technology as a source of building competitive advantage is playing an important role in many service firms. However, technology management in the service sector has significantly lagged behind that in the manufacturing sector. Service technologies have radically altered the strategic environment in ways that offer significant new opportunities and threats for service firms. In addition, service technologies offer a variety of ways for service providers to add value within their own operations. This paper presents a technology-centred strategic planning model, which emphasizes the important role of technology in strategy formulation and implementation in services. Copyright © 2005 John Wiley & Sons, Ltd.

To investigate the electrical characteristics of polymer based light emitting diode (LED) devices, we fabricated the hole transport device (HTD) and the electron transport device (ETD). The ITO and Au with high work function were used as electrodes for the HTD, and the Al and Li:Al with low work function were used for the ETD. The active layer materials were poly[2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylene vinylene] (MEH-PPV), poly[2-( N -carbazolyl)-5-(2-ethylhexyloxy)-1,4-phenylene vinylene] (CzEH-PPV), and poly[2-(4-tert-butylphenyl)-5-phenyl-1,3,4-oxadiazole-5(2-ethylhexoxy)-1,4-phenylene vinylene] (OxdEH-PPV). We measured the current density–applied field ( J – E ) characteristics of the HTD and ETD with various thickness at different temperatures. The results of the J – E curves were analyzed by using tunneling model, space charge limited conduction (SCLC) model, etc. In the SCLC model, the mobility of the hole and the electron of MEH-PPV is ∼10 −6 and ∼ 10 −8 cm 2 / V s , respectively. For CzEH-PPV and OxdEH-PPV, the hole mobility is similar to the value of the electron mobility with ∼ 10 −10 cm 2 / V s . The luminescent efficiency of CzEH-PPV or OxdEH-PPV is higher than that of MEH-PPV. The results of photoconductivity of the systems qualitatively agrees with the result of the electrical measurement. We analyze that the balance of the electron and the hole mobility plays an important role for the efficiency of the LEDs.

Technology is playing an increasingly important role in many service industries. However, a survey of the existing classification systems of services shows that they are not designed specifically for the management of technology in services, and, thus, fall short when applied to such an environment. This paper describes and provides illustrations of a new framework which is useful for technology management in the service sector. The framework focuses on managing according to where the value is added in the service: in the technology (knowledge-embedded) or in the worker him/herself (knowledge-based). Additionally, the extent to which the service has a product component is also argued to be critical to the successful management of technology.

We are approaching a period of population ageing in which the number of dementia patients will increase rapidly and become a significant social problem. There are many study guides for treatment of dementia, but there are limited numbers of studies and limited amounts of data available for evaluating the treatment used on dementia patients as related to their hospital for the first time. A study was performed using information gathered from 50 domestic hospitals to ensure that the treatment status data was representative of the actual field of clinical dementia. We observed retrospectively the medical records of 4282 patients who visited the hospital and were finally judged to have dementia from January, 2009 to December, 2010. Among the types of dementia, Alzheimer's disease (AD) had the greatest occurrence at 66.57%, with vascular dementia (VD) at 17.63%, AD with CVD at 10.18%, and Parkinson related dementia at 4.25%. The drug primarily used for initial therapy is the same drug primarily used for patients who have undergone long term dementia treatment, namely donepezil (75.22%). Among all 4282 patients, there was addition or transition of drugs used for 389 of the patients. Ineffectiveness of the initial drug treatment was the reason for the addition of drugs or transition to other drugs in almost all cases. In this study, the clinical characteristics observed for dementia treatment is compared as drugs changing, which will be helpful in the preparation of a treatment guide for dementia in the future.

Chemically modified nucleotides have been developed and applied into SELEX procedure to find a novel type of aptamers to fit with targets of interest. In this study, we directly performed chemical modification of 5-(N-benzylcarboxyamide)-2′-deoxyuridine (called 5-BzdU) in the AS1411 aptamer, which binds to the nucleolin protein expressed in cancer cells. Forty-seven compounds of AS1411-containing Cy3-labeled 5-BzdU (called Cy3-(5-BzdU)-modified-AS1411) were synthesized by randomly substituting thymidines one to twelve in AS1411 with Cy3-labeled 5-BzdU. Both statistically quantified fluorescence measurements and confocal imaging analysis demonstrated at least three potential compounds of interest: number 12, 29 and 41 that significantly increased the targeting affinity to cancer cells but no significant activity from normal healthy cells. These results suggest that the position and number of substituents in AS1411 are critical parameters to improve the aptamer function. In this study, we demonstrated that chemical modification of the existing aptamers enhanced the binding and targeting affinity to targets of interest without additional SELEX procedures.

Semiconductor quantum dots (QDs), which have broad absorption with narrow emission spectra, are useful for multiplex imaging. Here, fluorescence derby imaging using dual color QDs conjugated by the AS1411 aptamer (targeting nucleolin) and the arginine-glycine-aspartic acid (targeting the integrin alpha(v)beta(3)) in cancer cells is reported. Simultaneous fluorescence imaging of cellular distribution of nucleolin and integrin alpha(v)beta(3) using QDs enables easy monitoring of separate targets in the cancer cells and the normal healthy cells. These results suggest the feasibility of a concurrent visualization of QD-based multiple cancer biomarkers using small molecules such as aptamer or peptide ligands.

The new cholesterol-based cationic lipids B, C, and D with an ether linked spacer were synthesized by using aminopropyl chain extension with acrylonitrile. The cholesterol-based cationic lipid A with carbamoyl linkage were also synthesized in order to compare the difference in transfection efficiency of the two linkage types. To this end, GFP expression of these cationic lipids was confirmed respectively.

In this study, we tested the use of cationic polymer derivatives of biocompatible hyaluronic acid (HA) as a delivery system of siRNA and antisense oligonucleotides. HA was modified with cationic polymer polyethylenimine (PEI). When compared with PEI alone, cationic PEI derivatives of HA (HA-PEI) provided increased cellular delivery of Small interfering RNA (siRNA) in B16F1, A549, HeLa, and Hep3B tumor cells. Indeed, more than 95% of the cells were positive for siRNA following its delivery with HA-PEI. A survivin-specific siRNA that was delivered using HA-PEI potently reduced the mRNA expression levels of the target gene in all of the cell lines. By contrast, survivin-specific siRNA delivered by PEI alone did not induce a significant reduction in mRNA levels. In green fluorescent protein (GFP)-expressing 293 T cells, a loss of GFP expression was evident in the cells that had been treated with GFP-specific siRNA and HA-PEI complex. The inhibition of target gene expression by antisense oligonucleotide G3139 was also enhanced after delivery with HA-PEI. Moreover, HA-PEI displayed lower cytotoxicity than PEI alone. These results suggest that HA-PEI could be further developed as biocompatible delivery systems of siRNA and antisense oligonucleotides for enhanced cellular uptake and inhibition of target gene expression.

A novel target specific small interfering RNA (siRNA) delivery system was successfully developed using polyethyleneimine (PEI)-hyaluronic acid (HA) conjugate. Anti-PGL3-Luc siRNA was used as a model system suppressing the PGL3-Luc gene expression. The siRNA/PEI-HA complex with an average size of ca. 21 nm appeared to be formed by electrostatic interaction between the negatively charged siRNA and the positively charged PEI of PEI-HA conjugate. The cytotoxicity of siRNA/PEI-HA complex to B16F1 cells was lower than that of siRNA/PEI complex according to the MTT assay. When B16F1 and HEK-293 cells were treated with fluorescein isothiocyanate (FITC) labeled siRNA/PEI-HA complex, B16F1 cells, with a lymphatic vessel endothelial hyaluronan receptor-1 (LYVE-1), showed higher green fluorescent intensity than HEK-293 cells because of the HA receptor mediated endocytosis of the complex. Accordingly, the PGL3-Luc gene silencing of anti-PGL3-Luc siRNA/PEI-HA complex was more efficient in B16F1 cells than in HEK-293 cells. In addition, the inhibited PGL3-Luc gene silencing effect in the presence of free HA in the transfection medium revealed that siRNA/HA-PEI complex was selectively taken up to B16F1 cells via HA receptor mediated endocytosis. All these results demonstrated that the intracellular delivery of anti-PGL3-Luc siRNA/PEI-HA complex could be facilitated by the HA receptor mediated endocytosis.

Most cationic liposomes used for gene delivery suffer from reduced transfection efficiency in the presence of serum. In this study, we report serum-enhanced delivery efficiency of siRNA via the use of newly synthesized liposomes that contain cationic lipids. Two cholesterol derivatives, cholesteryloxypropan-1-amine (COPA) and cholesteryl-2-aminoethylcarbamate (CAEC), were synthesized. A fluorescein label was then used to visualize cellular uptake of small interfering RNA (siRNA) via COPA or CAEC-based liposomes. The presence of serum had different effects on the cellular delivery of siRNA when siRNA was complexed to different cationic liposomes. CAEC-based liposomes showed significantly reduced cellular delivery of siRNA in serum-containing media as compared to serum-free media. Conversely, COPA-based liposomes (COPA-L) provided serum-enhanced delivery of siRNA in Hepa1-6, A549, and Hela cell lines. Following delivery of the oncogene survivin-specific siRNA, COPA-L reduced the mRNA expression levels of the target gene more efficiently than did Lipofectamine 2000. The delivery of green fluorescent protein-specific siRNA with COPA-L reduced the expression of green fluorescent protein in 293T stable cell lines. The apoptosis of Hepa1-6 significantly increased by delivery of survivin-specific siRNA by COPA-L. Additionally, Hepa1-6, A549, and Hela cells were >80% viable after treatment with COPA-L. These results suggest that the newly synthesized cholesterol derivative, COPA-L, could be further developed as a serum-enhanced delivery system of siRNA.

Firms continue to face many challenges with managing global supply chain operations and environmental performance. This paper presents a conceptual relationship framework that associates government, enterprises, industry standards, professional organisations, research institutions and individuals that operate and influence environmental performance. Industry case studies and standards define the various roles and relationships of these major entities in environmental performance and demonstrate the impact that different constituent interactions have on organisations and the environment. This paper aims to advance a greater understanding of environmental programmes, standards and performance through consideration of complex relationships and strategic motives of agents and constituents that interact within these systems. This study illustrates several interactions of various entities related to environmental performance and provides a framework for further research.

Environmental degradation has been a major issue for all nations and societies since the Industrial Revolution. Various organisations promote awareness and help to design and manage Environmental Management Systems (EMSs) in supply chain networks as delineated in the Macro Environmental Management Model. In this paper, the authors discuss the role and activities of two influential organisations, the United Nations Environment Program (UNEP) and the United States Environmental Protection Agency (US EPA), and briefly overview environmental performance of China and India. The above-mentioned organisations have had significant impact on global supply chains, and are illustrated with selected case studies and data.

In the recent past, the management of an extended supply chain network (SCN) in terms of risk and security has become very complex. Recent occurrences of earthquakes, tsunamis, hurricanes and innumerable man-made disruptions such as terrorist attacks, strikes, power blackouts, energy shortages and institutional failures have adversely affected the normal functioning of supply chains world-wide. This paper primarily focuses on the security issues in supply chain networks and is organised in three major sections: security risks, security risk assessment and security measures. These three sections discuss existing issues in supply chain security and present several frameworks for improving the overall security in supply chain networks.