Kwangwoon University

A correct alignment is an essential requirement in homology modeling. Yet in order to bridge the structural gap between template and target, which may not only involve loop rearrangements, but also shifts of secondary structure elements and repacking of core residues, high-resolution refinement methods with full atomic details are needed. Here, we describe four approaches that address this "last mile of the protein folding problem" and have performed well during CASP8, yielding physically realistic models: YASARA, which runs molecular dynamics simulations of models in explicit solvent, using a new partly knowledge-based all atom force field derived from Amber, whose parameters have been optimized to minimize the damage done to protein crystal structures. The LEE-SERVER, which makes extensive use of conformational space annealing to create alignments, to help Modeller build physically realistic models while satisfying input restraints from templates and CHARMM stereochemistry, and to remodel the side-chains. ROSETTA, whose high resolution refinement protocol combines a physically realistic all atom force field with Monte Carlo minimization to allow the large conformational space to be sampled quickly. And finally UNDERTAKER, which creates a pool of candidate models from various templates and then optimizes them with an adaptive genetic algorithm, using a primarily empirical cost function that does not include bond angle, bond length, or other physics-like terms.

The indole nucleus is an important element of many natural and synthetic molecules with significant biological activity. This review covers some of the relevant and recent achievements in the biological, chemical and pharmacological activity of important indole derivatives in the areas of drug discovery and analysis.

Discriminant validity was originally presented as a set of empirical criteria that can be assessed from multitrait-multimethod (MTMM) matrices. Because datasets used by applied researchers rarely lend themselves to MTMM analysis, the need to assess discriminant validity in empirical research has led to the introduction of numerous techniques, some of which have been introduced in an ad hoc manner and without rigorous methodological support. We review various definitions of and techniques for assessing discriminant validity and provide a generalized definition of discriminant validity based on the correlation between two measures after measurement error has been considered. We then review techniques that have been proposed for discriminant validity assessment, demonstrating some problems and equivalencies of these techniques that have gone unnoticed by prior research. After conducting Monte Carlo simulations that compare the techniques, we present techniques called CI CFA (sys) and [Formula: see text](sys) that applied researchers can use to assess discriminant validity.

Individualism-collectivism has a direct effect on communication styles and an indirect effect that is mediated through self construals and values. It was hypothesized that cultural individualism-collectivism, self construals, and values would have separate effects on individuals’use of low- and high-context communication styles. As predicted, the results of this study suggest that independent self construals and individualistic values mediate the influence of cultural individualism-collectivism on the use of low-context communication, and interdependent self construals and collectivistic values mediate the influence of cultural individualism-collectivism on the use of high-context communication. The patterns for cultural individualism-collectivism were not as clear-cut. The findings suggest that individual level factors (i.e., self construals and values) are better predictors of low- and high-context communication styles across cultures than cultural individualism-collectivism.

Nonspecific distribution and uncontrollable release of drugs in conventional drug delivery systems (CDDSs) have led to the development of smart nanocarrier-based drug delivery systems, which are also known as Smart Drug Delivery Systems (SDDSs). SDDSs can deliver drugs to the target sites with reduced dosage frequency and in a spatially controlled manner to mitigate the side effects experienced in CDDSs. Chemotherapy is widely used to treat cancer, which is the second leading cause of death worldwide. Site-specific drug delivery led to a keen interest in the SDDSs as an alternative to chemotherapy. Smart nanocarriers, nanoparticles used to carry drugs, are at the focus of SDDSs. A smart drug delivery system consists of smart nanocarriers, targeting mechanisms, and stimulus techniques. This review highlights the recent development of SDDSs for a number of smart nanocarriers, including liposomes, micelles, dendrimers, meso-porous silica nanoparticles, gold nanoparticles, super paramagnetic iron-oxide nanoparticles, carbon nanotubes, and quantum dots. The nanocarriers are described in terms of their structures, classification, synthesis and degree of smartness. Even though SDDSs feature a number of advantages over chemotherapy, there are major concerns about the toxicity of smart nanocarriers; therefore, a substantial study on the toxicity and biocompatibility of the nanocarriers has been reported. Finally, the challenges and future research scope in the field of SDDSs are also presented. It is expected that this review will be widely useful for those who have been seeking new research directions in this field and for those who are about to start their studies in smart nanocarrier-based drug delivery.

Existing vital sign monitoring systems in the neonatal intensive care unit (NICU) require multiple wires connected to rigid sensors with strongly adherent interfaces to the skin. We introduce a pair of ultrathin, soft, skin-like electronic devices whose coordinated, wireless operation reproduces the functionality of these traditional technologies but bypasses their intrinsic limitations. The enabling advances in engineering science include designs that support wireless, battery-free operation; real-time, in-sensor data analytics; time-synchronized, continuous data streaming; soft mechanics and gentle adhesive interfaces to the skin; and compatibility with visual inspection and with medical imaging techniques used in the NICU. Preliminary studies on neonates admitted to operating NICUs demonstrate performance comparable to the most advanced clinical-standard monitoring systems.

This study disproves the following six common misconceptions about coefficient alpha: (a) Alpha was first developed by Cronbach. (b) Alpha equals reliability. (c) A high value of alpha is an indication of internal consistency. (d) Reliability will always be improved by deleting items using “alpha if item deleted.” (e) Alpha should be greater than or equal to .7 (or, alternatively, .8). (f) Alpha is the best choice among all published reliability coefficients. This study discusses the inaccuracy of each of these misconceptions and provides a correct statement. This study recommends that the assumptions of unidimensionality and tau-equivalency be examined before the application of alpha and that structural equation modeling (SEM)–based reliability estimators be substituted for alpha when one of these conditions is not satisfied. This study also provides formulas for SEM-based reliability estimators that do not rely on matrix notation and step-by-step explanations for the computation of SEM-based reliability estimates.

Wearable sweat sensors rely either on electronics for electrochemical detection or on colorimetry for visual readout. Non-ideal form factors represent disadvantages of the former, while semiquantitative operation and narrow scope of measurable biomarkers characterize the latter. Here, we introduce a battery-free, wireless electronic sensing platform inspired by biofuel cells that integrates chronometric microfluidic platforms with embedded colorimetric assays. The resulting sensors combine advantages of electronic and microfluidic functionality in a platform that is significantly lighter, cheaper, and smaller than alternatives. A demonstration device simultaneously monitors sweat rate/loss, pH, lactate, glucose, and chloride. Systematic studies of the electronics, microfluidics, and integration schemes establish the key design considerations and performance attributes. Two-day human trials that compare concentrations of glucose and lactate in sweat and blood suggest a potential basis for noninvasive, semi-quantitative tracking of physiological status.

Abstract The oxygen evolution reaction (OER) generally exists in electrochemistry‐enabled applications that are coupled with cathodic reactions like hydrogen evolution, carbon dioxide reduction, ammonia synthesis, and electrocatalytic hydrogenation. The OER heavily impacts the overall energy efficiency of these devices because the sluggish OER kinetics result in a huge overpotential, thus, a large amount of efficient catalysts are needed. The benchmark iridium and ruthenium (Ir/Ru)‐based materials (mostly used in acid media) are, however, significantly limited by their scarcity. Non‐precious metal‐based catalysts (NPMCs) have emerged as the most promising alternatives; however, they tend to degrade quickly under the harsh operating conditions of typical OER devices. Another challenge is the unsatisfying performance of OER catalysts when integrated in real‐world devices. Herein, the OER active sites for three mainstream types of NPMCs including non‐precious transition metal oxides/(oxy)hydroxides, metal‐free carbon materials, and hybrid non‐precious metal and carbon composites are reviewed. In addition, possible degradation mechanisms for active sites and mitigation strategies are discussed in detail. This review also provides insights into the gaps between R&D of NPMCs for the OER and their applications in practical devices.

Abstract The 2022 Roadmap is the next update in the series of Plasma Roadmaps published by Journal of Physics D with the intent to identify important outstanding challenges in the field of low-temperature plasma (LTP) physics and technology. The format of the Roadmap is the same as the previous Roadmaps representing the visions of 41 leading experts representing 21 countries and five continents in the various sub-fields of LTP science and technology. In recognition of the evolution in the field, several new topics have been introduced or given more prominence. These new topics and emphasis highlight increased interests in plasma-enabled additive manufacturing, soft materials, electrification of chemical conversions, plasma propulsion, extreme plasma regimes, plasmas in hypersonics, data-driven plasma science and technology and the contribution of LTP to combat COVID-19. In the last few decades, LTP science and technology has made a tremendously positive impact on our society. It is our hope that this roadmap will help continue this excellent track record over the next 5–10 years.

Through this work, we have elucidated the mechanism of hydroxyl radicals (OH(•)) generation and its life time measurements in biosolution. We observed that plasma-initiated ultraviolet (UV) photolysis were responsible for the continues generation of OH(•) species, that resulted in OH(•) to be major reactive species (RS) in the solution. The density and lifetime of OH(•) species acted inversely proportional to each other with increasing depth inside the solution. The cause of increased lifetime of OH(•) inside the solution is predicted using theoretical and semiempirical calculations. Further, to predict the mechanism of conversion of hydroxide ion (OH(-)) to OH(•) or H2O2 (hydrogen peroxide) and electron, we determined the current inside the solution of different pH. Additionally, we have investigated the critical criterion for OH(•) interaction on cancer cell inducing apoptosis under effective OH(•) exposure time. These studies are innovative in the field of plasma chemistry and medicine.

This study reports the results of a meta-analysis of empirical studies on Internet addiction published in academic journals for the period 1996-2006. The analysis showed that previous studies have utilized inconsistent criteria to define Internet addicts, applied recruiting methods that may cause serious sampling bias, and examined data using primarily exploratory rather than confirmatory data analysis techniques to investigate the degree of association rather than causal relationships among variables. Recommendations are provided on how researchers can strengthen this growing field of research.

Energy and environmental issues presently attract a great deal of scientific attention. Recently, two-dimensional MXenes and MXene-based nanomaterials have attracted increasing interest because of their unique properties (e.g., remarkable safety, a very large interlayer spacing, environmental flexibility, a large surface area, and thermal conductivity). In 2011, multilayered MXenes (Ti3C2Tx, a new family of two-dimensional (2D) materials) produced by etching an A layer from a MAX phase of Ti3AlC2, were first described by researchers at Drexel University. The term “MXene” was coined to distinguish this new family of 2D materials from graphene, and applies to both the original MAX phases and MXenes fabricated from them. We present a comprehensive review of recent studies on energy and environmental applications of MXene and MXene-based nanomaterials, including energy conversion and storage, adsorption, membrane, photocatalysis, and antimicrobial. Future research needs are discussed briefly with current challenges that must be overcome before we completely understand the extraordinary properties of MXene and MXene-based nanomaterials.

In recent years, highly sensitive pressure sensors that are flexible, biocompatible, and stretchable have attracted significant research attention in the fields of wearable electronics and smart skin. However, there has been a considerable challenge to simultaneously achieve highly sensitive, low-cost sensors coupled with optimum mechanical stability and an ultralow detection limit for subtle physiological signal monitoring devices. Targeting aforementioned issues, herein, we report the facile fabrication of a highly sensitive and reliable capacitive pressure sensor for ultralow-pressure measurement by sandwiching MXene (Ti3C2Tx)/poly(vinylidene fluoride-trifluoroethylene) (PVDF-TrFE) composite nanofibrous scaffolds as a dielectric layer between biocompatible poly-(3,4-ethylenedioxythiophene) polystyrene sulfonate /polydimethylsiloxane electrodes. The fabricated sensor exhibits a high sensitivity of 0.51 kPa–1 and a minimum detection limit of 1.5 Pa. In addition, it also enables linear sensing over a broad pressure range (0–400 kPa) and high reliability over 10,000 cycles even at extremely high pressure (>167 kPa). The sensitivity of the nanofiber-based sensor is enhanced by MXene loading, thereby increasing the dielectric constant up to 40 and reducing the compression modulus to 58% compared with pristine PVDF-TrFE nanofiber scaffolds. The proposed sensor can be used to determine the health condition of patients by monitoring physiological signals (pulse rate, respiration, muscle movements, and eye twitching) and also represents a good candidate for a next generation human–machine interfacing device.

The electrochemical reduction of CO2 stores intermittent renewable energy in valuable raw materials, such as chemicals and transportation fuels, while minimizing carbon emissions and promoting carbon-neutral cycles. Recent technoeconomic reports suggested economically feasible target products of CO2 electroreduction and the relative influence of key performance parameters such as faradaic efficiency (FE), current density, and overpotential in the practical industrial-scale applications. Furthermore, fundamental factors, such as available reaction pathways, shared intermediates, competing hydrogen evolution reaction, scaling relations of the intermediate binding energies, and CO2 mass transport limitations, should be considered in relation to the electrochemical CO2 reduction performance. Intensive research efforts have been devoted to designing and developing advanced electrocatalysts and improving mechanistic understanding. More recently, the research focus was extended to the catalyst environment, because the interfacial region can delicately modulate the catalytic activity and provide effective solutions to challenges that were not fully addressed in the material development studies. Herein, we discuss the importance of catalyst-electrolyte interfaces in improving key operational parameters based on kinetic equations. Furthermore, we extensively review previous studies on controlling organic modulators, electrolyte ions, electrode structures, as well as the three-phase boundary at the catalyst-electrolyte interface. The interfacial region modulates the electrocatalytic properties via electronic modification, intermediate stabilization, proton delivery regulation, catalyst structure modification, reactant concentration control, and mass transport regulation. We discuss the current understanding of the catalyst-electrolyte interface and its effect on the CO2 electroreduction activity.

Low modulus, compliant systems of sensors, circuits and radios designed to intimately interface with the soft tissues of the human body are of growing interest, due to their emerging applications in continuous, clinical-quality health monitors and advanced, bioelectronic therapeutics. Although recent research establishes various materials and mechanics concepts for such technologies, all existing approaches involve simple, two-dimensional (2D) layouts in the constituent micro-components and interconnects. Here we introduce concepts in three-dimensional (3D) architectures that bypass important engineering constraints and performance limitations set by traditional, 2D designs. Specifically, open-mesh, 3D interconnect networks of helical microcoils formed by deterministic compressive buckling establish the basis for systems that can offer exceptional low modulus, elastic mechanics, in compact geometries, with active components and sophisticated levels of functionality. Coupled mechanical and electrical design approaches enable layout optimization, assembly processes and encapsulation schemes to yield 3D configurations that satisfy requirements in demanding, complex systems, such as wireless, skin-compatible electronic sensors.

Understanding of the triboelectric charge accumulation from the view of microcapacitor formation plays a critical role in boosting the output performance of the triboelectric nanogenerator (TENG). Here, an electrospun nanofiber-based TENG (EN-TENG) using a poly(vinylidene fluoride-trifluoroethylene) (PVDF-TrFE)/MXene nanocomposite material with superior dielectric constant and high surface charge density is reported. The influence of dielectric properties on the output performance of the EN-TENG is investigated theoretically and experimentally. The fabricated EN-TENG exhibited a maximum power density of 4.02 W/m2 at a matching external load resistance of 4 MΩ. The PVDF-TrFE/MXene nanocomposite improved the output performance of the EN-TENG fourfold. The EN-TENG successfully powered an electronic stopwatch and thermo-hygrometer by harvesting energy from human finger tapping. Moreover, it was utilized in smart home applications as a self-powered switch for controlling electrical home appliances, including fire alarms, fans, and smart doors. This work presents an effective and innovative approach toward self-powered systems, human-machine interfaces, and smart home applications.

The quantitative prediction of the dead-time effect in pulse width modulated (PWM) inverters is addressed. Through analysis and simulation it is shown that the effect results in a decrease of the fundamental component and an increase in the low-order harmonics in the output voltage of the inverter. To compensate the effect, two simple methods, which are adequate for sinusoidal PWM and memory-based PWM, respectively, are presented. Experimental results show the validity of the analysis and the usefulness of the compensation methods.< <ETX xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">&gt;</ETX>

The current conventions for test score reliability coefficients are unsystematic and chaotic. Reliability coefficients have long been denoted using names that are unrelated to each other, with each formula being generated through different methods, and they have been represented inconsistently. Such inconsistency prevents organizational researchers from understanding the whole picture and misleads them into using coefficient alpha unconditionally. This study provides a systematic naming convention, formula-generating methods, and methods of representing each of the reliability coefficients. This study offers an easy-to-use solution to the issue of choosing between coefficient alpha and composite reliability. This study introduces a calculator that enables its users to obtain the values of various multidimensional reliability coefficients with a few mouse clicks. This study also presents illustrative numerical examples to provide a better understanding of the characteristics and computations of reliability coefficients.

In this study, hierarchical MnO2-coated magnetic nanocomposite (Fe3O4/MnO2) was synthesized by a mild hydrothermal process, and its application for removing heavy metal ions from contaminated water systems was examined. Structural characterization showed that the Fe3O4 nanoparticle core was coated with amorphous MnO2 shell with flowerlike morphology. The as-prepared nanocomposite had a large surface area and high magnetic saturation value, which ensured its good sorption ability and convenience of separation. Fe3O4/MnO2 exhibited a greatly improved removal capacity toward four different heavy metals (Cd(II), Cu(II), Pb(II), and Zn(II)) compared to unmodified Fe3O4 nanoparticles. The adsorption property of Fe3O4/MnO2 was studied with Cd(II) in more detail. The sorption equilibrium data were well fitted to the Langmuir model, and the maximum adsorption capacity toward Cd(II) was 53.2 mg g(-1). Fe3O4/MnO2 retained over 80% of its adsorption capacity under various solution conditions that are typically encountered in natural waters. This nanocomposite was easily recovered and reused through consecutive adsorption-desorption experiments with the assistance of an external magnetic field. Overall, the findings propose that Fe3O4/MnO2 could be used as an effective recyclable adsorbent for heavy metal ions.