Search results for: protein-ligand interactions

Authors: Wenya Shu, Ilinca Stanciulescu

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Carbon nanotubes (CNTs) possess attractive properties, such as high stiffness and strength, and high thermal and electrical conductivities, making them promising filler in multifunctional nanocomposites. Although CNTs can be efficient reinforcements, the expected level of mechanical performance of CNT-polymers is not often reached in practice due to the poor mechanical behavior of the CNT-polymer interfaces. It is believed that the interactions of CNT and polymer mainly result from the Van der Waals force. The interface debonding is a fracture and delamination phenomenon. Thus, the cohesive zone modeling (CZM) is deemed to give good capture of the interface behavior. The detailed, cohesive zone modeling provides an option to consider the CNT-matrix interactions, but brings difficulties in mesh generation and also leads to high computational costs. Homogenized models that smear the fibers in the ground matrix and treat the material as homogeneous are studied in many researches to simplify simulations. But based on the perfect interface assumption, the traditional homogenized model obtained by mixing rules severely overestimates the stiffness of the composite, even comparing with the result of the CZM with artificially very strong interface. A mechanical model that can take into account the interface debonding and achieve comparable accuracy to the CZM is thus essential. The present study first investigates the CNT-matrix interactions by employing cohesive zone modeling. Three different coupled CZM laws, i.e., bilinear, exponential and polynomial, are considered. These studies indicate that the shapes of the CZM constitutive laws chosen do not influence significantly the simulations of interface debonding. Assuming a bilinear traction-separation relationship, the debonding process of single CNT in the matrix is divided into three phases and described by differential equations. The analytical solutions corresponding to these phases are derived. A homogenized model is then developed by introducing a parameter characterizing interface sliding into the mixing theory. The proposed mechanical model is implemented in FEAP8.5 as a user material. The accuracy and limitations of the model are discussed through several numerical examples. The CZM simulations in this study reveal important factors in the modeling of CNT-matrix interactions. The analytical solutions and proposed homogenized model provide alternative methods to efficiently investigate the mechanical behaviors of CNT/polymer composites.

Keywords: carbon nanotube, cohesive zone modeling, homogenized model, interface debonding

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Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

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Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

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Authors: Rashini Maduka, C. R. Wijesinghe, A. R. Weerasinghe

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Drug-drug interactions (DDIs) can happen when two or more drugs are taken together. Today DDIs have become a serious health issue due to adverse drug effects. In vivo and in vitro methods for identifying DDIs are time-consuming and costly. Therefore, in-silico-based approaches are preferred in DDI identification. Most machine learning models for DDI prediction are used chemical and biological drug properties as features. However, some drug features are not available and costly to extract. Therefore, it is better to make automatic feature engineering. Furthermore, people who have diabetes already suffer from other diseases and take more than one medicine together. Then adverse drug effects may happen to diabetic patients and cause unpleasant reactions in the body. In this study, we present a model with a graph convolutional autoencoder and a graph decoder using a dataset from DrugBank version 5.1.3. The main objective of the model is to identify unknown interactions between antidiabetic drugs and the drugs taken by diabetic patients for other diseases. We considered automatic feature engineering and used Known DDIs only as the input for the model. Our model has achieved 0.86 in AUC and 0.86 in AP.

Keywords: drug-drug interaction prediction, graph embedding, graph convolutional networks, adverse drug effects

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Authors: Shireen Simon

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This study explores the interactions between primary school parents-teachers in Malaysia. Schools in the country are organized to promote participation between parents and teachers. Exchanges of dialogue are most valued between parents and teachers because teachers are in daily contact with pupils’ and the first line of communication with parents. Teachers are considered by parents as the most important connection to improve children learning and well-being. Without a good communication, interaction or involvement between parent-teacher might tarnish a pupils’ performance in school. This study tries to find out multiple emotions among primary school parents-teachers, either estranged or cordial, when they communicate in a multi-cultured society in Malaysia. Important issues related to parent-teacher interactions are discussed further. Parents’ involvement in an effort to boost better education in school is significantly more effective with parents’ involvement. Lastly, this article proposes some suggestions for parents and teachers to build a positive relationship with effective communication and establish more democratic open door policy.

Keywords: multi-cultured society, parental involvement, parent-teacher relationships, parents’ interaction

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Authors: Paolo Russu

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This paper investigates the economic and ecological dynamics that emerge in Protected Areas (PAs) due to interactions between visitors and the animals that live there. The PAs contain two species whose interactions are determined by the Lotka-Volterra equations system. Visitors' decisions to visit PAs are influenced by the entrance cost required to enter the park and the chance of witnessing the species living there. Visitors have contradictory effects on the species and thus on the sustainability of the protected areas: on the one hand, an increase in the number of tourists damages the natural habitat of the regions and thus the species living there; on the other hand, it increases the total amount of entrance fees that the managing body of the PAs can use to perform defensive expenditures that protect the species from extinction. For a given set of parameter values, saddle-node bifurcation, Hopf bifurcation, homoclinic orbits, and a Bogdanov–Takens bifurcation of codimension two has been investigated. The system displays periodic doubling and chaotic solutions, as numerical examples demonstrate. Pontryagin's Maximum Principle was utilised to develop an optimal admission charge policy that maximised social gain and ecosystem conservation.

Keywords: chaos, bifurcation points, dynamical model, optimal control

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Authors: R. Ramesh, M. Y. M. Yunus, K. Ramesh

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The study conducted in this research are Viscosities, η, and Densities ,ρ, of 1, 4-dioxane with Bromobenzene at different mole fractions and various temperatures in the atmospheric pressure condition. From experimentations excess volumes, VE, and deviations in viscosities, Δη, of mixtures at infinite dilutions have been obtained. The measured systems exhibited positive values of VmE and negative values of Δη. The binary mixture 1, 4 dioxane + Bromobenzene show positive VE and negative Δη with increasing temperatures. The outcomes clearly indicate that weak interactions present in mixture. It is mainly because of number and position of methyl groups exist in these aromatic hydrocarbons. These measured data tailored to the nonlinear models to derive the binary coefficients. Standard deviations have been considered between the fitted outcomes and the calculated data is helpful deliberate mixing behavior of the binary mixtures. It can conclude that in our cases, the data found with the values correlated by the corresponding models very well. The molecular interactions existing between the components and comparison of liquid mixtures were also discussed.

Keywords: 1, 4 dioxane, bromobenzene, density, excess molar volume

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Authors: Mohammed Hakim Jafferali, Balaje Vijayaraghavan, Ricardo A. Figueroa, Ellinor Crafoord, Veronica J. Larsson, Einar Hallberg, Santhosh Gudise

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The nuclear envelope which surrounds the chromatin of eukaryotic cells contains more than a hundred transmembrane proteins. Mutations in some genes encoding nuclear envelope proteins give rise to human diseases including neurological disorders. The function of many nuclear envelope proteins is not well established. This is partly because nuclear envelope proteins and their interactions are difficult to study due to the inherent resistance to extraction of nuclear envelope proteins. We have developed a novel method called MCLIP, to identify interacting partners of nuclear envelope proteins in live cells. Using MCLIP, we found three new binding partners of the inner nuclear membrane protein Samp1: the intermediate filament protein Lamin B1, the LINC complex protein Sun1 and the G-protein Ran. Furthermore, using in vitro studies, we show that Samp1 binds both Emerin and Ran directly. We have also studied the interaction between Samp1 and Ran in detail. The results show that the Samp1 binds stronger to RanGTP than RanGDP. Samp1 is the first transmembrane protein known to bind Ran and it is tempting to speculate that Samp1 may provide local binding sites for RanGTP at membranes.

Keywords: MCLIP, nuclear envelope, ran, Samp1

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Authors: Swati Srivastava, Mattia Lauriola, Yuval Gilad, Adi Kimchi, Yosef Yarden

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The glucocorticoid receptor (GR) has been proposed to play important, but incompletely understood roles in cancer. Glucocorticoids (GCs) are widely used as co-medication of various carcinomas, due to their ability to reduce the toxicity of chemotherapy. Furthermore, GR antagonism has proven to be a strategy to treat triple negative breast cancer and castration-resistant prostate cancer. These observations suggest differential GR involvement in cancer subtypes. The goal of our study has been to elaborate the current understanding of GR signaling in tumor progression and metastasis. Our study involves two cellular models, non-tumorigenic breast epithelial cells (MCF10A) and Ewing sarcoma cells (CHLA9). In our breast cell model, the results indicated that the GR agonist dexamethasone inhibits EGF-induced mammary cell migration, and this effect was blocked when cells were stimulated with a GR antagonist, namely RU486. Microarray analysis for gene expression revealed that the mechanism underlying inhibition involves dexamenthasone-mediated repression of well-known activators of EGFR signaling, alongside with enhancement of several EGFR’s negative feedback loops. Because GR mainly acts primarily through composite response elements (GREs), or via a tethering mechanism, our next aim has been to find the transcription factors (TFs) which can interact with GR in MCF10A cells.The TF-binding motif overrepresented at the promoter of dexamethasone-regulated genes was predicted by using bioinformatics. To validate the prediction, we performed high-throughput Protein Complementation Assays (PCA). For this, we utilized the Gaussia Luciferase PCA strategy, which enabled analysis of protein-protein interactions between GR and predicted TFs of mammary cells. A library comprising both nuclear receptors (estrogen receptor, mineralocorticoid receptor, GR) and TFs was fused to fragments of GLuc, namely GLuc(1)-X, X-GLuc(1), and X-GLuc(2), where GLuc(1) and GLuc(2) correspond to the N-terminal and C-terminal fragments of the luciferase gene.The resulting library was screened, in human embryonic kidney 293T (HEK293T) cells, for all possible interactions between nuclear receptors and TFs. By screening all of the combinations between TFs and nuclear receptors, we identified several positive interactions, which were strengthened in response to dexamethasone and abolished in response to RU486. Furthermore, the interactions between GR and the candidate TFs were validated by co-immunoprecipitation in MCF10A and in CHLA9 cells. Currently, the roles played by the uncovered interactions are being evaluated in various cellular processes, such as cellular proliferation, migration, and invasion. In conclusion, our assay provides an unbiased network analysis between nuclear receptors and other TFs, which can lead to important insights into transcriptional regulation by nuclear receptors in various diseases, in this case of cancer.

Keywords: epidermal growth factor, glucocorticoid receptor, protein complementation assay, transcription factor

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Authors: Miriam Sosa-Díaz, Faustino Sánchez-Garduño

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In population dynamics the study of both, the abundance and the spatial distribution of the populations in a given habitat, is a fundamental issue a From ecological point of view, the determination of the factors influencing such changes involves important problems. In this paper a mathematical model to describe the temporal dynamic and the spatiotemporal dynamic of the interaction of three populations (pollinators, plants and herbivores) is presented. The study we present is carried out by stages: 1. The temporal dynamics and 2. The spatio-temporal dynamics. In turn, each of these stages is developed by considering three cases which correspond to the dynamics of each type of interaction. For instance, for stage 1, we consider three ODE nonlinear systems describing the pollinator-plant, plant-herbivore and plant-pollinator-herbivore, interactions, respectively. In each of these systems different types of dynamical behaviors are reported. Namely, transcritical and pitchfork bifurcations, existence of a limit cycle, existence of a heteroclinic orbit, etc. For the spatiotemporal dynamics of the two mathematical models a novel factor are introduced. This consists in considering that both, the pollinators and the herbivores, move towards those places of the habitat where the plant population density is high. In mathematical terms, this means that the diffusive part of the pollinators and herbivores equations depend on the plant population density. The analysis of this part is presented by considering pairs of populations, i. e., the pollinator-plant and plant-herbivore interactions and at the end the two mathematical model is presented, these models consist of two coupled nonlinear partial differential equations of reaction-diffusion type. These are defined on a rectangular domain with the homogeneous Neumann boundary conditions. We focused in the role played by the density dependent diffusion term into the coexistence of the populations. For both, the temporal and spatio-temporal dynamics, a several of numerical simulations are included.

Keywords: bifurcation, heteroclinic orbits, steady state, traveling wave

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Authors: Meltem Haktaniyan, Eda Cagli, Irem Erel Goktepe

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Polymers that change their properties in response to different stimuli (e.g. light, temperature, pH, ionic strength or magnetic field) are called ‘smart’ or ‘stimuli-responsive polymers’. These polymers have been widely used in biomedical applications such as sensors, gene delivery, drug delivery or tissue engineering. Temperature-responsive polymers have been studied extensively for controlled drug delivery applications. As regard of pseudo-peptides, poly (2-alky-2-oxazoline)s are considered as good candidates for delivery systems due to their stealth behavior and nontoxicity. In order to build responsive multilayer films for controlled drug release applications from surface, Layer by layer technique (LBL) is a powerful technique with an advantage of nanometer scale control over spatial architecture and morphology. Multilayers can be constructed on surface where non-covalent interactions including electrostatic interactions, hydrogen bonding, and charge-transfer or hydrophobic-hydrophobic interactions. In the present study, hydrogen bounded multilayer films of poly (2-alky-2-oxazoline) s with tannic acid were prepared in order to use as a platform to release Doxorubicin (DOX) from surface with pH and thermal triggers. For this purpose, poly (2-isopropyl-2-oxazoline) (PIPOX) and poly (2-ethyl-2-oxazoline) (PETOX) were synthesized via cationic ring opening polymerization (CROP) with hydroxyl end groups. Two polymeric multilayer systems ((PETOX)/(DOX)-(TA) complexes and (PIPOX)/(DOX)-(TA) complexes) were designed to investigate of controlled release of Doxorubicin (DOX) from surface with pH and thermal triggers. The drug release profiles from the multilayer thin films with alterations of pH and temperature will been examined with UV-Vis Spectroscopy and Fluorescence Spectroscopy.

Keywords: temperature responsive polymers, h-bonded multilayer films, drug release, polyoxazoline

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Authors: Thomas Turner

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Due to the Covid-19 pandemic alternative ways of delivering dental education were required. As a result, many institutions moved teaching online. The impact of this is poorly understood. Is online problem-based learning (PBL) and case-based learning (CBL) effective and is it suitable in the post-pandemic era? PBL and CBL are both types of interactive, group-based learning which are growing in popularity within many dental schools. PBL was first introduced in the 1960’s and can be defined as learning which occurs from collaborative work to resolve a problem. Whereas CBL encourages learning from clinical cases, encourages application of knowledge and helps prepare learners for clinical practice. To evaluate the use of online PBL and CBL. A literature search was conducted using the CINAHL, Embase, PubMed and Web of Science databases. Literature was also identified from reference lists. Studies were only included from dental education. Seven suitable studies were identified. One of the studies found a high learner and facilitator satisfaction rate with online CBL. Interestingly one study found learners preferred CBL over PBL within an online format. A study also found, that within the context of distance learning, learners preferred a hybrid curriculum including PBL over a traditional approach. A further study pointed to the limitations of PBL within an online format, such as reduced interaction, potentially hindering the development of communication skills and the increased time and technology support required. An audience response system was also developed for use within CBL and had a high satisfaction rate. Interestingly one study found achievement of learning outcomes was correlated with the number of student and staff inputs within an online format. Whereas another study found the quantity of learner interactions were important to group performance, however the quantity of facilitator interactions was not. This review identified generally favourable evidence for the benefits of online PBL and CBL. However, there is limited high quality evidence evaluating these teaching methods within dental education and there appears to be limited evidence comparing online and faceto-face versions of these sessions. The importance of the quantity of learner interactions is evident, however the importance of the quantity of facilitator interactions appears to be questionable. An element to this may be down to the quality of interactions, rather than just quantity. Limitations of online learning regarding technological issues and time required for a session are also highlighted, however as learners and facilitators get familiar with online formats, these may become less of an issue. It is also important learners are encouraged to interact and communicate during these sessions, to allow for the development of communication skills. Interestingly CBL appeared to be preferred to PBL in an online format. This may reflect the simpler nature of CBL, however further research is required to explore this finding. Online CBL and PBL appear promising, however further research is required before online formats of these sessions are widely adopted in the post-pandemic era.

Keywords: case-based learning, online, problem-based learning, remote, virtual

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Authors: Amina Bayazid, Habiba Fetati, Houari Toumi

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Introduction: The clinical value of vitamin K antagonists (VKA) has been widely demonstrated in numerous indications. Unfortunately, VKA are not devoid of drawbacks and risk of serious bleeding. The iatrogenic induced by these drugs is a major public health problem. Patients & Methods: We conducted a retrospective study period extending from February 2012 to August 2013 in the pharmacovigilance service of EHUO (clinical pharmacology unit). The prescription of painkillers was analyzed in patients on VKA followed at our level. The influence of these analgesics on the evolution of the INR is an important component in our work. Results: We counted a total of 195 patients, of whom 32 (or 16.41% of the total population) had received analgesic treatment. The frequencies of different categories of analgesics administered were: • Analgesics opioids: 0% • Analgesics weak opioids: Tramadol: 21.87% • The non-opioid analgesics: -AINS: 71.87% (indomethacin: 68.75% ibuprofen: 3.12%) - Paracetamol: 6.25% -Salicyles (Acetylsalicylic acid): 0%. Conclusion: The management of pain in patients under vitamin K antagonists has special features, given their many drug interactions with analgesics and their influence on the evolution of the INR which can have dramatic consequences. As such, special attention must be paid to the use of analgesics in this type of patient.

Keywords: vitamin K antagonists, pain killers, interactions, INR

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Authors: Randall E. Osborne

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In a course on International Psychology, 8 theoretical perspectives (Critical Psychology, Liberation Psychology, Post-Modernism, Social Constructivism, Social Identity Theory, Social Reduction Theory, Symbolic Interactionism, and Vygotsky’s Sociocultural Theory) are used as a framework for getting students to understand the concept of and need for Globalization. One of critical psychology's main criticisms of conventional psychology is that it fails to consider or deliberately ignores the way power differences between social classes and groups can impact the mental and physical well-being of individuals or groups of people. Liberation psychology, also known as liberation social psychology or psicología social de la liberación, is an approach to psychological science that aims to understand the psychology of oppressed and impoverished communities by addressing the oppressive sociopolitical structure in which they exist. Postmodernism is largely a reaction to the assumed certainty of scientific, or objective, efforts to explain reality. It stems from a recognition that reality is not simply mirrored in human understanding of it, but rather, is constructed as the mind tries to understand its own particular and personal reality. Lev Vygotsky argued that all cognitive functions originate in, and must therefore be explained as products of social interactions and that learning was not simply the assimilation and accommodation of new knowledge by learners. Social Identity Theory discusses the implications of social identity for human interactions with and assumptions about other people. Social Identification Theory suggests people: (1) categorize—people find it helpful (humans might be perceived as having a need) to place people and objects into categories, (2) identify—people align themselves with groups and gain identity and self-esteem from it, and (3) compare—people compare self to others. Social reductionism argues that all behavior and experiences can be explained simply by the affect of groups on the individual. Symbolic interaction theory focuses attention on the way that people interact through symbols: words, gestures, rules, and roles. Meaning evolves from human their interactions in their environment and with people. Vygotsky’s sociocultural theory of human learning describes learning as a social process and the origination of human intelligence in society or culture. The major theme of Vygotsky’s theoretical framework is that social interaction plays a fundamental role in the development of cognition. This presentation will discuss how these theoretical perspectives are incorporated into a course on International Psychology, a course on the Politics of Hate, and a course on the Psychology of Prejudice, Discrimination and Hate to promote student thinking in a more ‘global’ manner.

Keywords: globalization, international psychology, society and culture, teaching interculturally

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Authors: Chico A. E. Hindarto

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Knowledge management practices are more contextual when they combine with the corporate culture. Each entity has a specific cultural climate that enables knowledge sharing in both functional and individual levels. The interactions between people within organization can be influenced by the culture and how the knowledge is transmitted. On the other hand, these interactions have impacts in culture modification as well. Storytelling is one of the methods in delivering the knowledge throughout the organization. This paper aims to explore the possibility in using a quasi-folklore in the family-based business. Folklore is defined as informal tradition culture that spreading through a word-of-mouth, without knowing the source of the story. In this paper, the quasi-folklore term is used to differentiate it with the original term of folklore. The story is created by somebody in the organization, not like the folklore with unknown source. However, the source is not disclosed, in order to avoid the predicted interest from the story origin. The setting of family-based business is deliberately chosen, since the kinship is considerably strong in this type of entity. Through a thorough literature review that relates to knowledge management, storytelling, and folklore, this paper determines how folklore can be an option for knowledge sharing within the organization.

Keywords: folklore, family business, organizational culture, knowledge management, storytelling

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Authors: Akhmad F. K. Khitam, Yi Tai, Hsin-Yun Lee

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In the modern research of construction management, the goals of scheduling are not only to finish the project within the limited duration, but also to improve the impact of people and environment. Especially for the impact to the pedestrian and vehicles, the considerable social cost should be estimated in the total performance of a construction project. However, the site environment has many differences between projects. These interactions affect the requirement and goal of scheduling. It is difficult for schedule planners to quantify these interactions. Therefore, this study use 3D dynamic simulation technology to plan the schedule of the construction engineering projects that affect the current space users (i.e., the pedestrians and vehicles). The proposed model can help the project manager find out the optimal schedule to minimize the inconvenience brought to the space users. Besides, a roadwork project and a building renovation project were analyzed for the practical situation of engineering and operations. Then this study integrates the proper optimization algorithms and computer technology to establish a decision support model. The proposed model can generate a near-optimal schedule solution for project planners.

Keywords: scheduling, simulation, optimization, pedestrian and vehicle behavior

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Authors: Nadim Zgheib, Sivaramakrishnan Balachandar

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We present results on the initial formation of ripples from an initially flattened erodible bed. We use direct numerical simulations (DNS) of turbulent open channel flow over a fixed sinusoidal bed coupled with hydrodynamic stability analysis. We use the direct forcing immersed boundary method to account for the presence of the sediment bed. The resolved flow provides the bed shear stress and consequently the sediment transport rate, which is needed in the stability analysis of the Exner equation. The approach is different from traditional linear stability analysis in the sense that the phase lag between the bed topology, and the sediment flux is obtained from the DNS. We ran 11 simulations at a fixed shear Reynolds number of 180, but for different sediment bed wavelengths. The analysis allows us to sweep a large range of physical and modelling parameters to predict their effects on linear growth. The Froude number appears to be the critical controlling parameter in the early linear development of ripples, in contrast with the dominant role of particle Reynolds number during the equilibrium stage.

Keywords: direct numerical simulation, immersed boundary method, sediment-bed interactions, turbulent multiphase flow, linear stability analysis

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Authors: K. A. Adeleke

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Often in epidemiological research, introducing stratified Cox model can account for the existence of interactions of some inherent factors with some major/noticeable factors. This research work aimed at modelling correlated variables in infant mortality with the existence of some inherent factors affecting the infant survival function. An alternative semiparametric Stratified Cox model is proposed with a view to take care of multilevel factors that have interactions with others. This, however, was used as a tool to model infant mortality data from Nigeria Demographic and Health Survey (NDHS) with some multilevel factors (Tetanus, Polio, and Breastfeeding) having correlation with main factors (Sex, Size, and Mode of Delivery). Asymptotic properties of the estimators are also studied via simulation. The tested model via data showed good fit and performed differently depending on the levels of the interaction of the strata variable Z*. An evidence that the baseline hazard functions and regression coefficients are not the same from stratum to stratum provides a gain in information as against the usage of Cox model. Simulation result showed that the present method produced better estimates in terms of bias, lower standard errors, and or mean square errors.

Keywords: stratified Cox, semiparametric model, infant mortality, multilevel factors, cofounding variables

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Authors: Jianyong Xue, Olivier L. Georgeon, Salima Hassas

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During the initial phase of cognitive development, infants exhibit amazing abilities to generate novel behaviors in unfamiliar situations, and explore actively to learn the best while lacking extrinsic rewards from the environment. These abilities set them apart from even the most advanced autonomous robots. This work seeks to contribute to understand and replicate some of these abilities. We propose the Bottom-up hiErarchical sequential Learning algorithm with Constructivist pAradigm (BEL-CA) to design agents capable of learning autonomously and continuously through interactions. The algorithm implements no assumption about the semantics of input and output data. It does not rely upon a model of the world given a priori in the form of a set of states and transitions as well. Besides, we propose a toolkit to analyze the learning process at run time called GAIT (Generating and Analyzing Interaction Traces). We use GAIT to report and explain the detailed learning process and the structured behaviors that the agent has learned on each decision making. We report an experiment in which the agent learned to successfully interact with its environment and to avoid unfavorable interactions using regularities discovered through interaction.

Keywords: cognitive development, constructivist learning, hierarchical sequential learning, self-adaptation

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Authors: Hsing Yuan Liu

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Background: Considerable theoretical and empirical work has identified a relationship between collaboration interactions and creativity in an organizational context. The mechanisms underlying this link, however, are not well understood in healthcare education. Objectives: The aims of this study were to explore the impact of collaboration interactions on team creativity and its underlying mechanism and to verify a moderated mediation model. Design, setting, and participants: This study utilized a cross-sectional, quantitative, descriptive design. The survey data were collected from 177 nursing students who enrolled in 18-week capstone courses of small interdisciplinary groups collaborating to design healthcare products in Taiwan during 2018 and 2019. Methods: Questionnaires assessed the nursing students' perceptions about their teams' swift trust (of cognition- and affect-based), conflicts (of task, process, and relationship), interaction behaviors (constructive controversy, helping behaviors, and spontaneous communication), and creativity. This study used descriptive statistics to compare demographics, swift trust scores, conflict scores, interaction behavior scores, and creativity scores for interdisciplinary teams. Data were analyzed using Pearson’s correlation coefficient and simple and hierarchical multiple regression models. Results: Pearson’s correlation analysis showed the cognition-based team swift trust was positively correlated with team creativity. The mediation model indicated constructive controversy fully mediated the effect of cognition-based team swift trust on student teams’ creativity. The moderated mediation model indicated that task conflict negatively moderates the mediating effect of the constructive controversy on the link between cognition-based team swift trust and team creativity. Conclusion: Our findings suggest nursing student teams’ interaction behaviors and task conflict are crucial mediating and moderated mediation variables on the relationship between collaboration interactions and team creativity, respectively. The empirical data confirms the validity of our proposed moderated mediation models of team creativity. Therefore, this study's validated moderated mediation model could provide guidance for nursing educators to improve collaboration interaction outcomes and creativity on nursing student teams.

Keywords: team swift trust, team conflict, team interaction behavior, moderated mediating effects, interdisciplinary education, nursing students

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Authors: Malgorzata Krysiak, Anna Wegrzyn, Maciej Garstka, Radoslaw Mazur

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Under constantly fluctuating environmental conditions, the thylakoid membrane protein network evolved the ability to dynamically respond to changing biotic and abiotic factors. One of the most important protective mechanism is rearrangement of the chlorophyll-protein (CP) complexes, induced by protein phosphorylation. In a temperate climate, low temperature is one of the abiotic stresses that heavily affect plant growth and productivity. The aim of this study was to determine the role of LHCII antenna complex phosphorylation in the dark-chilling response. The study included an experimental model based on dark-chilling at 4 °C of detached chilling sensitive (CS) runner bean (Phaseolus coccineus L.) and chilling tolerant (CT) garden pea (Pisum sativum L.) leaves. This model is well described in the literature as used for the analysis of chilling impact without any additional effects caused by light. We examined changes in thylakoid membrane protein phosphorylation, interactions between phosphorylated LHCII (P-LHCII) and CP complexes, and their impact on the dynamics of photosystem II (PSII) under dark-chilling conditions. Our results showed that the dark-chilling treatment of CS bean leaves induced a substantial increase of phosphorylation of LHCII proteins, as well as changes in CP complexes composition and their interaction with P-LHCII. The PSII photochemical efficiency measurements showed that in bean, PSII is overloaded with light energy, which is not compensated by CP complexes rearrangements. On the contrary, no significant changes in PSII photochemical efficiency, phosphorylation pattern and CP complexes interactions were observed in CT pea. In conclusion, our results indicate that different responses of the LHCII phosphorylation to chilling stress take place in CT and CS plants, and that kinetics of LHCII phosphorylation and interactions of P-LHCII with photosynthetic complexes may be crucial to chilling stress response. Acknowledgments: presented work was financed by the National Science Centre, Poland grant No.: 2016/23/D/NZ3/01276

Keywords: LHCII, phosphorylation, chilling stress, pea, runner bean

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Authors: Mohamad Ibrahim Al Ladan

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Social networks, such as Facebook, Myspace, LinkedIn, Google+, and Twitter have experienced exponential growth and a remarkable adoption rate in recent years. They provide attractive means of online social interactions and communications with family, friends, and colleagues from around the corner or across the globe, and they have become an important part of daily digital interactions for more than one and a half billion users around the world. The various personal information sharing practices that social network providers encourage have led to their success as innovative social interaction platforms. However, these practices have resulted in ample concerns with respect to privacy and security from different stakeholders. Addressing these privacy and security concerns in social networks is a must for these networks to be sustainable. Existing security and privacy tools may not be enough to address existing concerns. Some guidelines should be followed to protect users from the existing risks. In this paper, we have investigated and discussed the various privacy and security issues and concerns pertaining to social networks. Moreover, we have classified these privacy and security issues and presented a thorough discussion of the implications of these issues and concerns on the future of the social networks. In addition, we have presented a set of guidelines as precaution measures that users can consider to address these issues and concerns.

Keywords: social networks privacy issues, social networks security issues, social networks privacy precautions measures, social networks security precautions measures

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Authors: Qurrat-ul-Ain Gulfam, Zbigniew Ficek

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The novel idea to use single atoms as highly reflecting mirrors has recently gained much attention. Usually, to observe the reflective nature of an atom, it is required to couple the atom to an external medium such that a directional spontaneous emission could be realized. We propose an alternative way to achieve the directional emission by considering a system of correlated atoms in free space. It is well known that mutually interacting atoms have a strong tendency to emit the radiation along particular discrete directions. That relieves one from the stingy condition of associating the atomic system to another media and facilitates the experimental implementation to a large degree. Moreover, realistic 3-dimensional collective emission can be taken into account in the dynamics. Two interesting spatial setups have been considered; one where a probe atom is confined in a linear cavity formed by two atomic mirrors and, the other where a probe atom faces a chain of correlated atoms. We observe an evidence of the mirror-like effect in a simple system of a chain of three atoms. The angular distribution of the radiation intensity observed in the far field is greatly affected by the atomic interactions. Hence, suitable directions for enhanced reflectivity can be determined.

Keywords: atom-mirror effect, correlated system, dipole-dipole interactions, intensity

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Authors: Johnson Opoku-Asante, Emmanuel Bobobee, Joseph Akowuah, Eric Amoah Asante

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In recent years, the issue of postharvest losses has become a serious concern in Sub-Saharan Africa. Postharvest technology development and adaptation need urgent attention, particularly for small and medium-scale rice farmers in Africa. However, to better develop any postharvest technology, knowledge of the mechanical properties of different varieties of paddy rice is vital. There is also the issue of the development of new rice cultivars. The objectives of this research are to (1) determine the mechanical properties of the selected paddy rice varieties at varying moisture content. (2) conduct a comparative analysis of the mechanical properties of selected rice paddy for different variety-moisture content interactions. (3) determine the significant statistical differences between the mean values of the various variety-moisture content interactions The mechanical properties of AGRA rice, CRI-Amankwatia, CRI-Enapa and CRI-Dartey, four local varieties developed by Crop Research Institute of Ghana are compared at 11.5%, 13.0% and 16.5% dry basis moisture content. The mechanical properties measured are Sphericity, Aspect ratio, Grain mass, 1000 Grain mass, Bulk Density, True Density, Porosity and Angle of Repose. Samples were collected from the Kwadaso Agric College of the CRI in Kumasi. The samples were threshed manually and winnowed before conducting the experiment. The moisture content was determined on a dry basis using the Moistex Screw-Type Digital Grain Moisture Meter. Other equipment used for data collection were venire calipers and Citizen electronic scale. A 4×3 factorial arrangement was used in a completely randomized design in three replications. Tukey's HSD comparisons test was conducted during data analysis to compare all possible pairwise combinations of the various varieties’ moisture content interaction. From the results, it was concluded that Sphericity recorded 0.391 mm³ to 0.377 mm³ for CRI-Dartey at 16.5% and CRI-Enapa at 13.5%, respectively, whereas Aspect Ratio recorded 0.298 mm³ to 0.269 mm³ for CRI-Dartey at 16.5% and CRI-Enapa at 13.5% respectively. For grain mass, AGRA rice at 13.0% also recorded 0.0312 g as the highest score and CRI-Enapa at 13.0% obtained 0.0237 as the lowest score. For the GM1000, it was observed that it ranges from 29.33 g for CRI-Amankwatia at 16.5% moisture content to 22.54 g for CRI-Enapa at 16.5% interactions. Bulk Density ranged from 654.0 kg/m³ to 422.9 kg/m³ for CRI-Amankwatia at 16.5% and CRI-Enapa at 11.5% as the highest and lowest recordings, respectively. It was also observed that the true Density ranges from 1685.8 kg/m3 for AGRA rice at 13.0% moisture content to 1352.5 kg/m³ for CRI-Enapa at 16.5% interactions. In the case of porosity, CRI-Enapa at 11.5% received the highest score of 70.83% and CRI-Amankwatia at 16.5 received the lowest score of 55.88%. Finally, in the case of Angle of Repose, CRI-Amankwatia at 16.5% recorded the highest score of 47.3o and CRI-Enapa at 11.5% recorded the least score of 34.27o. In all cases, the difference in mean value was less than the LSD. This indicates that there were no significant statistical differences between their mean values, indicating that technologies developed and adapted for one variety can equally be used for all the other varieties.

Keywords: angle of repose, aspect ratio, bulk density, porosity, sphericity, mechanical properties

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Authors: Paolo Russu

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This paper investigates the economic and ecological dynamics that emerge in Protected Areas (PAs) as a result of interactions between visitors to the area and the animals that live there. We suppose that the PAs contain two species whose interactions are determined by the Lotka-Volterra equations system. Visitors' decisions to visit PAs are influenced by the entrance cost required to enter the park as well as the chance of witnessing the species that live there. Visitors have contradictory effects on the species and thus on the sustainability of the protected areas: on the one hand, an increase in the number of tourists damages the natural habitat of the areas and thus the species living there; on the other hand, it increases the total amount of entrance fees that the managing body of the PAs can use to perform defensive expenditures that protect the species from extinction. For a given set of parameter values, the existence of saddle-node bifurcation, Hopf bifurcation, homoclinic orbits, and a Bogdanov–Takens bifurcation of codimension two has been investigated. The system displays periodic doubling and chaotic solutions, as demonstrated by numerical examples. Pontryagin's Maximum Principle was utilized to develop an optimal admission charge policy that maximized both social gain and ecosystem conservation.

Keywords: environmental preferences, singularities point, dynamical system, chaos

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Authors: Tassia Batista Pessato, Francielli Pires Ribeiro Morais, Fernanda Guimaraes Drummond Silva, Flavia Maria Netto

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Proteins and phenolic compounds can interact mainly by hydrophobic interactions. Those interactions may lead to structural changes in both molecules, which in turn could affect positively or negatively their functional and nutritional properties. Here, the structural changes of whey proteins (WPI) due to interaction with caffeic acid (CA) were investigated by intrinsic and extrinsic fluorescence. The effects of protein-phenolic compounds interactions on the total phenolic content and antioxidant activity were also assessed. The WPI-CA complexes were obtained by mixture of WPI and CA stock solutions in deionized water. The complexation was carried out at room temperature during 60 min, using 0.1 M NaOH to adjust pH at 7.0. The WPI concentration was fixed at 5 mg/mL, whereas the CA concentration varied in order to obtain four different WPI:CA molar relations (1:1; 2:1; 5:1; 10:1). WPI and phenolic solutions were used as controls. Intrinsic fluorescence spectra of the complexes (mainly due to Trp fluorescence emission) were obtained at λex = 280 nm and the emission intensities were measured from 290 to 500 nm. Extrinsic fluorescence was obtained as the measure of protein surface hydrophobicity (S0) using ANS as a fluorescence probe. Total phenolic content was determined by Folin-Ciocalteau and the antioxidant activity by FRAP and ORAC methods. Increasing concentrations of CA resulted in decreasing of WPI intrinsic fluorescence. The emission band of WPI red shifted from 332 to 354 nm as the phenolic concentration increased, which is related to the exposure of Trp residue to the more hydrophilic environment and unfolding of protein structure. In general, the complexes presented lower S0 values than WPI, suggesting that CA hindered ANS binding to hydrophobic sites of WPI. The total phenolic content in the complexes was lower than the sum of two compounds isolated. WPI showed negligible AA measured by FRAP. However, as the relative concentration of CA increased in the complexes, the FRAP values enhanced, indicating that AA measure by this technique comes mainly from CA. In contrast, the WPI ORAC value (82.3 ± 1.5 µM TE/g) suggest that its AA is related to the capacity of H+ transfer. The complexes exhibited no important improvement of AA measured by ORAC in relation to the isolated components, suggesting complexation partially suppressed AA of the compounds. The results hereby presented indicate that interaction of WPI and CA occurred, and this interaction caused a structural change in the proteins. The complexation can either hide or expose antioxidant sites of both components. In conclusion, although the CA can undergo an AA suppression due to the interaction with proteins, the AA of WPI could be enhanced due to protein unfolding and exposure of antioxidant sites.

Keywords: bioactive properties, milk proteins, phenolic acids, protein-phenolic compounds complexation

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Authors: Sujata Sharma, Avinash Singh, Lovely Gautam, Pradeep Sharma, Mau Sinha, Asha Bhushan, Punit Kaur, Tej P. Singh

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Peptidyl-tRNA hydrolase (Pth) Pth is an essential bacterial enzyme that catalyzes the release of free tRNA and peptide moeities from peptidyl tRNAs during stalling of protein synthesis. In order to design inhibitors of Pth from Pseudomonas aeruginosa (PaPth), we have determined the structures of PaPth in its native state and in the bound states with two compounds, amino acylate-tRNA analogue (AAtA) and 5-azacytidine (AZAC). The peptidyl-tRNA hydrolase gene from Pseudomonas aeruginosa was amplified by Phusion High-Fidelity DNA Polymerase using forward and reverse primers, respectively. The E. coliBL21 (λDE3) strain was used for expression of the recombinant peptidyl-tRNA hydrolase from Pseudomonas aeruginosa. The protein was purified using a Ni-NTA superflow column. The crystallization experiments were carried out using hanging drop vapour diffusion method. The crystals diffracted to 1.50 Å resolution. The data were processed using HKL-2000. The polypeptide chain of PaPth consists of 194 amino acid residues from Met1 to Ala194. The centrally located β-structure is surrounded by α-helices from all sides except the side that has entrance to the substrate binding site. The structures of the complexes of PaPth with AAtA and AZAC showed the ligands bound to PaPth in the substrate binding cleft and interacted with protein atoms extensively. The residues that formed intermolecular hydrogen bonds with the atoms of AAtA included Asn12, His22, Asn70, Gly113, Asn116, Ser148, and Glu161 of the symmetry related molecule. The amino acids that were involved in hydrogen bonded interactions in case of AZAC included, His22, Gly113, Asn116, and Ser148. As indicated by fittings of two ligands and the number of interactions made by them with protein atoms, AAtA appears to be a more compatible with the structure of the substrate binding cleft. However, there is a further scope to achieve a better stacking than that of O-tyrosyl moiety because it is not still ideally stacked. These observations about the interactions between the protein and ligands have provided the information about the mode of binding of ligands, nature and number of interactions. This information may be useful for the design of tight inhibitors of Pth enzymes.

Keywords: peptidyl tRNA hydrolase, Acinetobacter baumannii, Pth enzymes, O-tyrosyl

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Authors: Mcjerry A. Bekoe, Emile Uwamahoro

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Social media has become the order of the day, in particular among the youth. It is widely used both formally and informally in the university communities with varied definitions both in the academic circles and in the public domain. In simple terms, it is a media upon which social interactions are carried. In this work social media denote mobile phones, and web-base applications use by students and institutions to construct, partake, and distribute both existing and new information in a digital setting through internet communication. The basic aim of conducting this study was to analyze the perception of students and faculty members Beijing Normal University on social media use in the academic setting and to contribute to the understanding of how university students use social media, the advantages and disadvantages of social media in education. The study was qualitative and employed open-ended interview questions developed to seek students’ perception of the effects of social media and administered based on purposive sampling. Document analysis was also done because of triangulation to ensure validity and reliability. The results show there are positive and negative impacts of social media use depending on how one uses it. Social media have the capability to become a priceless asset to aid their educational communication.

Keywords: academics, high education, interactions, social media

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Authors: X. Wang, T. J. Craft, H. Iacovides

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When handling the near-wall regions of turbulent flows, it is necessary to account for the viscous effects which are important over the thin near-wall layers. Low-Reynolds- number turbulence models do this by including explicit viscous and also damping terms which become active in the near-wall regions, and using very fine near-wall grids to properly resolve the steep gradients present. In order to overcome the cost associated with the low-Re turbulence models, a more advanced wall function approach has been implemented within OpenFoam and tested together with a standard log-law based wall function in the prediction of flows which involve 2-D shock wave/turbulent boundary layer interactions (SWTBLIs). On the whole, from the calculation of the impinging shock interaction, the three turbulence modelling strategies, the Lauder-Sharma k-ε model with Yap correction (LS), the high-Re k-ε model with standard wall function (SWF) and analytical wall function (AWF), display good predictions of wall-pressure. However, the SWF approach tends to underestimate the tendency of the flow to separate as a result of the SWTBLI. The analytical wall function, on the other hand, is able to reproduce the shock-induced flow separation and returns predictions similar to those of the low-Re model, using a much coarser mesh.

Keywords: SWTBLIs, skin-friction, turbulence modeling, wall function

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Authors: Obafemi Richard Jegede

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The relationship between adults and children is pivotal for the social, emotional, and cognitive development of the latter. This paper explores the multifaceted dynamics of adult-child relationships, emphasizing their significance in fostering positive outcomes for children's well-being. It delves into dimensions such as attachment, communication, and parenting styles, addressing their impact on children's mental health and development. Furthermore, the role of supportive environments and interventions in enhancing adult-child relationships is examined. Understanding the complexities of these relationships is crucial for promoting healthy and nurturing interactions that contribute to children's holistic development. Positive interactions with caring adults promote children's self-regulation, empathy, and resilience, while negative or inconsistent relationships can lead to emotional distress and impaired social skills. Creating supportive environments that prioritize positive adult-child relationships is essential for promoting children's well-being. By comprehensively understanding the factors that shape adult-child relationships, we can better support children's development and well-being. This paper aims to provide insights into the complexities of adult-child relationships and their profound impact on children's development and overall well-being.

Keywords: impact on children's development, supportive environments and interventions, parenting style, communication between adult and children

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Authors: Maki Mizogami, Hironori Tsuchiya, Yoshiroh Hayabuchi, Kenji Shigemi

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Since drugs exhibit significant structure-dependent differences in activity and toxicity, their differentiation based on the mechanism of action should have implications for comparative drug efficacy and safety. We aimed to differentiate drug stereoisomers by their stereostructure-selective membrane interactions underlying pharmacological and toxicological effects. Biomimetic lipid bilayer membranes were prepared with phospholipids and sterols (either cholesterol or epicholesterol) to mimic the lipid compositions of neuronal and cardiomyocyte membranes and to provide these membranes with the chirality. The membrane preparations were treated with different classes of stereoisomers at clinically- and pharmacologically-relevant concentrations (25-200 μM), followed by measuring fluorescence polarization to determine the membrane interactivity of drugs to change the physicochemical property of membranes. All the tested drugs acted on lipid bilayers to increase or decrease the membrane fluidity. Drug stereoisomers could not be differentiated when interacting with the membranes consisting of phospholipids alone. However, they stereostructure-selectively interacted with neuro-mimetic and cardio-mimetic membranes containing 40 mol% cholesterol ((3β)-cholest-5-en-3-ol) to show the relative potencies being local anesthetic R(+)-bupivacaine > rac-bupivacaine > S(‒)-bupivacaine, α2-adrenergic agonistic D-medetomidine > rac-medetomidine > L-medetomidine, β-adrenergic antagonistic R(+)-propranolol > rac-propranolol > S(–)-propranolol, NMDA receptor antagonistic S(+)-ketamine > rac-ketamine, analgesic monoterpenoid (+)-menthol > (‒)-menthol, non-steroidal anti-inflammatory S(+)-ibuprofen > rac-ibuprofen > R(‒)-ibuprofen, and bioactive flavonoid (+)-epicatechin > (‒)-epicatechin. All of the order of membrane interactivity were correlated to those of beneficial and adverse effects of the tested stereoisomers. In contrast, the membranes prepared with epicholesterol ((3α)-chotest-5-en-3-ol), an epimeric form of cholesterol, reversed the rank order of membrane interactivity to be S(‒)-enantiomeric > racemic > R(+)-enantiomeric bupivacaine, L-enantiomeric > racemic > D-enantiomeric medetomidine, S(–)-enantiomeric > racemic > R(+)-enantiomeric propranolol, racemic > S(+)-enantiomeric ketamine, (‒)-enantiomeric > (+)-enantiomeric menthol, R(‒)-enantiomeric > racemic > S(+)-enantiomeric ibuprofen, and (‒)-enantiomeric > (+)-enantiomeric epicatechin. The opposite configuration allows drug molecules to interact with chiral sterol membranes enantiomer-selectively. From the comparative results, it is speculated that a 3β-hydroxyl group in cholesterol is responsible for the enantioselective interactions of drugs. In conclusion, the differentiation of drug stereoisomers by their stereostructure-selective membrane interactions would be useful for designing and predicting drugs with higher activity and/or lower toxicity.

Keywords: chiral membrane, differentiation, drug stereoisomer, enantioselective membrane interaction

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