Search results for: orbital interactions

Authors: Sergio Alejandro Cuevas, Catherine Etchebest, Fernando Luis Barroso Da Silva

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The flavivirus genus has several organisms responsible for generating various diseases in humans. Special in Brazil, Zika (ZIKV), Dengue (DENV) and Yellow Fever (YFV) viruses have raised great health concerns due to the high number of cases affecting the area during the last years. Diagnostic is still a difficult issue since the clinical symptoms are highly similar. The understanding of their common structural/dynamical and biomolecular interactions features and differences might suggest alternative strategies towards differential serological diagnostics and therapeutic intervention. Due to their immunogenicity, the primary focus of this study was on the ZIKV, DENV and YFV non-structural proteins 1 (NS1) protein. By means of computational studies, we calculated the main physical chemical properties of this protein from different strains that are directly responsible for the biomolecular interactions and, therefore, can be related to the differential infectivity of the strains. We also mapped the electrostatic differences at both the sequence and structural levels for the strains from Uganda to Brazil that could suggest possible molecular mechanisms for the increase of the virulence of ZIKV. It is interesting to note that despite the small changes in the protein sequence due to the high sequence identity among the studied strains, the electrostatic properties are strongly impacted by the pH which also impact on their biomolecular interactions with partners and, consequently, the molecular viral biology. African and Asian strains are distinguishable. Exploring the interfaces used by NS1 to self-associate in different oligomeric states, and to interact with membranes and the antibody, we could map the strategy used by the ZIKV during its evolutionary process. This indicates possible molecular mechanisms that can explain the different immunological response. By the comparison with the known antibody structure available for the West Nile virus, we demonstrated that the antibody would have difficulties to neutralize the NS1 from the Brazilian strain. The present study also opens up perspectives to computationally design high specificity antibodies.

Keywords: zika, biomolecular interactions, electrostatic interactions, molecular mechanisms

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Authors: Elisa Bertagna

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The aim of the research is to study diversity issues and gender equality in the Finnish and Italian oil and gas companies. Particular attention is given to the effects on the organization’s and employees’ interactions resulting from intersecting social categories. The study is aimed to be settled in companies where social inequalities and diversity management problematics are present. Consequently, ten semi-structured interviews with key managers from the companies and four focus groups composed of culturally diverse employees aim to depict and analyze the situation from both points of view. Social discourse and intersectionality are employed as the analysis methods. Trainings, workshops, and suggestions are to be offered in the required situations.

Keywords: diversity, gender, intersectionality, oil and gas companies, social constructionism

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Authors: Tassadit Tabouche

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Water sprays pattern, and water droplets size (different droplets diameter) are a key factors in the success of the suppression by water spray. The effects of the two important factors are investigated in this study. However, the fire extinguishing mechanism in such devices is not well understood due to the complexity of the physical and chemical interactions between water spray and fire plume. in this study, 3D, unsteady, two phase flow CFD simulation approach is introduced to provide a quantitative analysis of the complex interactions occurring between water spray and fire plume. Lagrangian Discrete Phase Model (DPM) was used for water droplets and a global one-step reaction mechanism in combustion model was used for fire plume.

Keywords: droplets, water spray, water droplets size, 3D

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Authors: Thais Cardoso Franco, Caio Nahuel Sousa Fagonde, Willer Gomes dos Santos

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Aurora Borealis is an optical phenomenon composed of luminous events observed in the night skies in the polar regions resulting from disturbances in the magnetosphere due to the impact of solar wind particles with the Earth's upper atmosphere, channeled by the Earth's magnetic field, which causes atmospheric molecules to become excited and emit electromagnetic spectrum, leading to the display of lights in the sky. However, there are still different implications of this phenomenon under study: high intensity auroras are often accompanied by geomagnetic storms that cause blackouts on Earth and impair the transmission of signals from the Global Navigation Satellite Systems (GNSS). Auroras are also known to occur on other planets and exoplanets, so the activity is an indication of active space weather conditions that can aid in learning about the planetary environment. In order to improve understanding of the phenomenon, this research aims to design a satellite formation flying solution for collecting and transmitting data for monitoring aurora borealis in northern hemisphere, an approach that allows studying the event with multipoint data collection in a reduced time interval, in order to allow analysis from the beginning of the phenomenon until its decline. To this end, the ideal number of satellites, the spacing between them, as well as the ideal topology to be used will be analyzed. From an orbital study, approaches from different altitudes, eccentricities and inclinations will also be considered. Given that at large relative distances between satellites in formation, controllers tend to fail, a study on the efficiency of nonlinear adaptive control methods from the point of view of position maintenance and propellant consumption will be carried out. The main orbital perturbations considered in the simulation: non-homogeneity terrestrial, atmospheric drag, gravitational action of the Sun and the Moon, accelerations due to solar radiation pressure and relativistic effects.

Keywords: formation flying, nonlinear adaptive control method, aurora borealis, adaptive SDRE method

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Authors: M. Ibrir, S. Berri, S. Lakel, D. Maouche And Y. Medkour

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We have performed first-principle calculations of the structural, electronic and magnetic properties of KFeF3, KCoF3, KMnF3, KVF3, using full-potential linearized augmented plane-wave (FP-LAPW) scheme within GGA. Features such as the lattice constant, bulk modulus and its pressure derivative are reported. Also, we have presented our results of the band structure and the density of states. The magnetic moments of KFeF3, KCoF3, KMnF3, KVF3 compounds are in most came from the exchange-splitting of X-3d orbital.

Keywords: Ab initio calculations, electronic structure, magnetic materials

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Authors: Frazer McDonald Ng'oma

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Online Learning in Malawi has only immersed in recent years due to the need to increase access to higher education, the need to accommodate upgrading students who wish to study on a part time basis while still continuing their work, and the COVID-19 pandemic, which forced the closure of schools resulting in academic institutions seeking alternative modes of teaching and Learning to ensure continued teaching and Learning. Realizing that this mode of Learning is becoming a norm, institutions of higher Learning have started pioneering online post-graduate programs from which they can draw lessons before fully implementing it in undergraduate programs. Online learning pedagogy has not been fully grasped and institutions are still experimenting with this mode of Learning until online Learning guiding policies are created and its standards improved. This single case descriptive qualitative research study sought to investigate online postgraduate students’ perceptions and experiences with Student to student interactive pedagogy in their programs. The results of the study are to inform institutions and educators how to structure their programs to ensure that their students get the full satisfaction. 25 Masters students in 3 recently introduced online programs at Kamuzu University of Health Sciences (KUHES), were engaged; 19 were interviewed and 6 responded to questionnaires. The findings from the students were presented and categorized in themes and subthemes that emerged from the qualitative data that was collected and analysed following Colaizzi’s framework for data analysis that resulted in themes formulation. Findings revealed that Student to student interactions occurred in the online programme during live sessions, on class Whatsapp group, in discussion boards as well as on emails. Majority of the students (n=18) felt the level of students’ interaction initiated by the institution was too much, referring to mandatory interactions activities like commenting in discussion boards and attending to live sessons. Some participants (n=7) were satisfied with the level of interaction and also pointed out that they would be fine with more program-initiated student–to–student interactions. These participants attributed having been out of school for some time as a reason for needing peer interactions citing that it is already difficult to get back to a traditional on-campus school after some time, let alone an online class where there is no physical interaction with other students. In general, majority of the participants (n=18) did not value Student to student interaction in online Learning. The students suggested that having intensive student-to-student interaction in postgraduate online studies does not need to be a high priority for the institution and they further recommended that if a lecturer decides to incorporate student-to-student activities into a class, they should be optional.

Keywords: online learning, interactions, student interactions, post graduate students

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Authors: Siddharth Ahuja, T. M. Muruganandam

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An analytical investigation is performed to study the unsteady response of a one-dimensional, non-linear dynamic shock system to external downstream pressure perturbations in a supersonic flow in a varying area duct. For a given pressure ratio across a wind tunnel, the normal shock's location can be computed as per one-dimensional steady gas dynamics. Similarly, for some other pressure ratio, the location of the normal shock will change accordingly, again computed using one-dimensional gas dynamics. This investigation focuses on the small-time interval between the first steady shock location and the new steady shock location (corresponding to different pressure ratios). In essence, this study aims to shed light on the motion of the shock from one steady location to another steady location. Further, this study aims to create the foundation of the Unsteady Gas Dynamics field enabling further insight in future research work. According to the new pressure ratio, a pressure pulse, generated at the exit of the tunnel which travels and perturbs the shock from its original position, setting it into motion. During such activity, other numerous physical phenomena also happen at the same time. However, three broad phenomena have been focused on, in this study - Traversal of a Wave, Fluid Element Interactions and Wave Interactions. The above mentioned three phenomena create, alter and kill numerous waves for different conditions. The waves which are created by the above-mentioned phenomena eventually interact with the shock and set it into motion. Numerous such interactions with the shock will slowly make it settle into its final position owing to the new pressure ratio across the duct, as estimated by one-dimensional gas dynamics. This analysis will be extremely helpful in the prediction of inlet 'unstart' of the flow in a supersonic engine intake and its prominence with the incoming flow Mach number, incoming flow pressure and the external perturbation pressure is also studied to help design more efficient supersonic intakes for engines like ramjets and scramjets.

Keywords: analytical investigation, compression and expansion waves, fluid element interactions, shock trajectory, supersonic flow, unsteady gas dynamics, varying area duct, wave interactions

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Authors: Fawaz A. Binsarra, Halim Boussabaine

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The notion of complexity science has been attracting the interest of researchers and professionals due to the need of enhancing the efficiency of understanding complex systems dynamic and structure of interactions. In addition, complexity analysis has been used as an approach to investigate complex systems that contains a large number of components interacts with each other to accomplish specific outcomes and emerges specific behavior. The design process is considered as a complex action that involves large number interacted components, which are ranked as design tasks, design team, and the components of the design process. Those three main aspects of the building design process consist of several components that interact with each other as a dynamic system with complex information flow. In this paper, the goal is to uncover the complex structure of information interactions in building design process. The Investigating of Royal Institute of British Architects Plan Of Work 2013 information interactions as a case study to uncover the structure and building design process complexity using network analysis software to model the information interaction will significantly enhance the efficiency of the building design process outcomes.

Keywords: complexity, process, building desgin, Riba, design complexity, network, network analysis

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Authors: Mads H. Clausen

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Plant cell walls are structurally complex and contain a larger number of diverse carbohydrate polymers. These plant fibers are a highly valuable bio-resource and the focus of food, energy and health research. We are interested in studying the interplay of plant cell wall carbohydrates with proteins such as enzymes, cell surface lectins and antibodies. However, detailed molecular level investigations of such interactions are hampered by the heterogeneity and diversity of the polymers of interest. To circumvent this, we target well-defined oligosaccharides with representative structures that can be used for characterizing protein-carbohydrate binding. The presentation will highlight chemical syntheses of plant cell wall oligosaccharides from our group and provide examples from studies of their interactions with proteins.

Keywords: oligosaccharides, carbohydrate chemistry, plant cell walls, carbohydrate-acting enzymes

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Authors: Chunyang Miao, Bingxin Li, Shanglong Ning, Christopher J. B. Ford

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While it is challenging to fabricate electronic devices close to atomic dimensions in conventional top-down lithography, molecular electronics is promising to help maintain the exponential increase in component densities via using molecular building blocks to fabricate electronic components from the bottom up. It offers smaller, faster, and more energy-efficient electronic and photonic systems. A self-assembled monolayer (SAM) of molecules is a layer of molecules that self-assembles on a substrate. They are mechanically flexible, optically transparent, low-cost, and easy to fabricate. A large-area multi-layer structure has been designed and investigated by the team, where a SAM of designed molecules is sandwiched between graphene and gold electrodes. Each molecule can act as a quantum dot, with all molecules conducting in parallel. When a source-drain bias is applied, significant current flows only if a molecular orbital (HOMO or LUMO) lies within the source-drain energy window. If electrons tunnel sequentially on and off the molecule, the charge on the molecule is well-defined and the finite charging energy causes Coulomb blockade of transport until the molecular orbital comes within the energy window. This produces ‘Coulomb diamonds’ in the conductance vs source-drain and gate voltages. For different tunnel barriers at either end of the molecule, it is harder for electrons to tunnel out of the dot than in (or vice versa), resulting in the accumulation of two or more charges and a ‘Coulomb staircase’ in the current vs voltage. This nanostructure exhibits highly reproducible Coulomb-staircase patterns, together with additional oscillations, which are believed to be attributed to molecular vibrations. Molecules are more isolated than semiconductor dots, and so have a discrete phonon spectrum. When tunnelling into or out of a molecule, one or more vibronic states can be excited in the molecule, providing additional transport channels and resulting in additional peaks in the conductance. For useful molecular electronic devices, achieving the optimum orbital alignment of molecules to the Fermi energy in the leads is essential. To explore it, a drop of ionic liquid is employed on top of the graphene to establish an electric field at the graphene, which screens poorly, gating the molecules underneath. Results for various molecules with different alignments of Fermi energy to HOMO have shown highly reproducible Coulomb-diamond patterns, which agree reasonably with DFT calculations. In summary, this large-area SAM molecular junction is a promising candidate for future electronic circuits. (1) The small size (1-10nm) of the molecules and good flexibility of the SAM lead to the scalable assembly of ultra-high densities of functional molecules, with advantages in cost, efficiency, and power dissipation. (2) The contacting technique using graphene enables mass fabrication. (3) Its well-observed Coulomb blockade behaviour, narrow molecular resonances, and well-resolved vibronic states offer good tuneability for various functionalities, such as switches, thermoelectric generators, and memristors, etc.

Keywords: molecular electronics, Coulomb blokade, electron-phonon coupling, self-assembled monolayer

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Authors: Mohamed Moussaoui, Mouna Baassi, Soukayna Baammi, Hatim Soufi, Mohammed Salah, Rachid Daoud, Achraf EL Allali, Mohammed Elalaoui Belghiti, Said Belaaouad

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The present study aims to investigate the quantitative structure-activity relationship (QSAR) of a series of Thiazole derivatives reported as anticancer agents (hepatocellular carcinoma), using principally the electronic descriptors calculated by the density functional theory (DFT) method and by applying the multiple linear regression method. The developed model showed good statistical parameters (R²= 0.725, R²ₐ𝒹ⱼ= 0.653, MSE = 0.060, R²ₜₑₛₜ= 0.827, Q²𝒸ᵥ = 0.536). The energy of the highest occupied molecular orbital (EHOMO) orbital, electronic energy (TE), shape coefficient (I), number of rotatable bonds (NROT), and index of refraction (n) were revealed to be the main descriptors influencing the anti-cancer activity. Additional Thiazole derivatives were then designed and their activities and pharmacokinetic properties were predicted using the validated QSAR model. These designed molecules underwent evaluation through molecular docking (MD) and molecular dynamic (MD) simulations, with binding affinity calculated using the MMPBSA script according to a 100 ns simulation trajectory. This process aimed to study both their affinity and stability towards Cyclin-Dependent Kinase 2 (CDK2), a target protein for cancer disease treatment. The research concluded by identifying four CDK2 inhibitors - A1, A3, A5, and A6 - displaying satisfactory pharmacokinetic properties. MDs results indicated that the designed compound A5 remained stable in the active center of the CDK2 protein, suggesting its potential as an effective inhibitor for the treatment of hepatocellular carcinoma. The findings of this study could contribute significantly to the development of effective CDK2 inhibitors.

Keywords: QSAR, ADMET, Thiazole, anticancer, molecular docking, molecular dynamic simulations, MMPBSA calculation

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Authors: Joshua Paul Steimel, Michael Pappas, Ethan Hall

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Particle-particle interactions are critical in determining the state of an active matter system. Unique and ubiquitous non-equilibrium behavior like swarming, vortexing, spiraling, and much more is governed by interactions between active units or particles. In hybrid active-passive matter systems, the attraction between spinning active units in a 2D monolayer of passive particles is controlled by the mechanical behavior of the passive monolayer. We demonstrate here that the range and dynamics of this attraction can be controlled by changing the composition of the passive monolayer by adding dopant passive particles. These dopant passive particles effectively pin the movement of dislocation motion in the passive media and reduce the probability of defect motion required to erode the bridge of passive particles between active spinners, thus reducing the range of attraction. Additionally, by adding an out of plane component to the magnetic moment and creating a top-like motion a short range repulsion emerges between the top-like particle. At inter-top distances less than four particle diameters apart, the tops repel but beyond that, distance attract up to 13 particle diameters apart. The tops were also able to locally and transiently anneal the passive monolayer. Thus we demonstrate that by tuning several parameters of the hybrid active matter system, one can observe very different emergent behavior.

Keywords: active matter, colloids, ferromagnetic, annealing

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Authors: Mustafa Malki, Ewan R. Pearson

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Tools utilized by health care practitioners to flag potential adverse drug reactions secondary to drug-drug interactions ignore individual genetic variation, which has the potential to markedly alter the severity of these interactions. To our best knowledge, there have been limited published studies on the impact of genetic variation on drug-drug interactions. Therefore, our aim in this project is the discovery of previously unrecognized, clinically important drug-drug-gene interactions (DDGIs) within the list of most commonly used drug combinations in the UK. The UKBB database was utilized to identify the top most frequently prescribed drug combinations in the UK with at least one route of interaction (over than 200 combinations were identified). We have recognised 37 common and unique interacting genes considering all of our drug combinations. Out of around 600 potential genetic variants found in these 37 genes, 100 variants have met the selection criteria (common variant with minor allele frequency ≥ 5%, independence, and has passed HWE test). The association between these variants and the use of each of our top drug combinations has been tested with a case-control analysis under the log-additive model. As the data is cross-sectional, drug intolerance has been identified from the genotype distribution as presented by the lower percentage of patients carrying the risky allele and on the drug combination compared to those free of these risk factors and vice versa with drug tolerance. In GoDARTs database, the same list of common drug combinations identified by the UKBB was utilized here with the same list of candidate genetic variants but with the addition of 14 new SNPs so that we have a total of 114 variants which have met the selection criteria in GoDARTs. From the list of the top 200 drug combinations, we have selected 28 combinations where the two drugs in each combination are known to be used chronically. For each of our 28 combinations, three drug response phenotypes have been identified (drug stop/switch, dose decrease, or dose increase of any of the two drugs during their interaction). The association between each of the three phenotypes belonging to each of our 28 drug combinations has been tested against our 114 candidate genetic variants. The results show replication of four findings between both databases : (1) Omeprazole +Amitriptyline +rs2246709 (A > G) variant in CYP3A4 gene (p-values and ORs with the UKBB and GoDARTs respectively = 0.048,0.037,0.92,and 0.52 (dose increase phenotype)) (2) Simvastatin + Ranitidine + rs9332197 (T > C) variant in CYP2C9 gene (0.024,0.032,0.81, and 5.75 (drug stop/switch phenotype)) (3) Atorvastatin + Doxazosin + rs9282564 (T > C) variant in ABCB1 gene (0.0015,0.0095,1.58,and 3.14 (drug stop/switch phenotype)) (4) Simvastatin + Nifedipine + rs2257401 (C > G) variant in CYP3A7 gene (0.025,0.019,0.77,and 0.30 (drug stop/switch phenotype)). In addition, some other non-replicated, but interesting, significant findings were detected. Our work also provides a great source of information for researchers interested in DD, DG, or DDG interactions studies as it has highlighted the top common drug combinations in the UK with recognizing 114 significant genetic variants related to drugs' pharmacokinetic.

Keywords: adverse drug reactions, common drug combinations, drug-drug-gene interactions, pharmacogenomics

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Authors: Moulay Driss Mellaoui, Khadija Zaki, Khalid Abbiche, Abdallah Imjjad, Rachid Boutiddar, Abdelouahid Sbai, Aaziz Jmiai, Souad El Issami, Al Mokhtar Lamsabhi, Hanane Zejli

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This study presents a comprehensive analysis of six isoxazolidine and isoxazoline derivatives, leveraging a multifaceted approach that combines Density Functional Theory (DFT), AdmetSAR analysis, and molecular docking simulations to explore their electronic, pharmacokinetic, and anticancer properties. Through DFT analysis, using the B3LYP-D3BJ functional and the 6-311++G(d,p) basis set, we optimized molecular geometries, analyzed vibrational frequencies, and mapped Molecular Electrostatic Potentials (MEP), identifying key sites for electrophilic attacks and hydrogen bonding. Frontier Molecular Orbital (FMO) analysis and Density of States (DOS) plots revealed varying stability levels among the compounds, with 1b, 2b, and 3b showing slightly higher stability. Chemical potential assessments indicated differences in binding affinities, suggesting stronger potential interactions for compounds 1b and 2b. AdmetSAR analysis predicted favorable human intestinal absorption (HIA) rates for all compounds, highlighting compound 3b superior oral effectiveness. Molecular docking and molecular dynamics simulations were conducted on isoxazolidine and 4-isoxazoline derivatives targeting the EGFR receptor (PDB: 1JU6). Molecular docking simulations confirmed the high affinity of these compounds towards the target protein 1JU6, particularly compound 3b, among the isoxazolidine derivatives, compound 3b exhibited the most favorable binding energy, with a g score of -8.50 kcal/mol. Molecular dynamics simulations over 100 nanoseconds demonstrated the stability and potential of compound 3b as a superior candidate for anticancer applications, further supported by structural analyses including RMSD, RMSF, Rg, and SASA values. This study underscores the promising role of compound 3b in anticancer treatments, providing a solid foundation for future drug development and optimization efforts.

Keywords: isoxazolines, DFT, molecular docking, molecular dynamic, ADMET, drugs.

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Authors: Nandhana Vivek, Bhaskar Gogoi, Ayyavu Mahesh

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Breast cancer metastasis plays a key role in cancer progression and fatality. The present study examines the potential causes of metastasis in breast cancer by investigating the novel interactions between genes and their pathways. The gene expression profile of GSE99394, GSE1246464, and GSE103865 was downloaded from the GEO data repository to analyze the differentially expressed genes (DEGs). Protein-protein interactions, target factor interactions, pathways and gene relationships, and functional enrichment networks were investigated. The proliferation pathway was shown to be highly expressed in breast cancer progression and metastasis in all three datasets. Gene Ontology analysis revealed 11 DEGs as gene targets to control breast cancer metastasis: LYN, DLGAP5, CXCR4, CDC6, NANOG, IFI30, TXP2, AGTR1, MKI67, and FTH1. Upon studying the function, genomic and proteomic data, and pathway involvement of the target genes, DLGAP5 proved to be a promising candidate due to it being highly differentially expressed in all datasets. The study takes a unique perspective on the avenues through which DLGAP5 promotes metastasis. The current investigation helps pave the way in understanding the role DLGAP5 plays in metastasis, which leads to an increased incidence of death among breast cancer patients.

Keywords: genomics, metastasis, microarray, cancer

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Authors: Shayli Varasteh Moradi, Wayne A. Johnston, Dejan Gagoski, Kirill Alexandrov

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The demand for a rapid and more efficient technique to identify protein-protein interaction particularly in the areas of therapeutics and diagnostics development is growing. The method described here is a rapid in vitro protein-protein interaction analysis approach based on AlphaLISA technology combined with Leishmania tarentolae cell-free protein production (LTE) system. Cell-free protein synthesis allows the rapid production of recombinant proteins in a multiplexed format. Among available in vitro expression systems, LTE offers several advantages over other eukaryotic cell-free systems. It is based on a fast growing fermentable organism that is inexpensive in cultivation and lysate production. High integrity of proteins produced in this system and the ability to co-express multiple proteins makes it a desirable method for screening protein interactions. Following the translation of protein pairs in LTE system, the physical interaction between proteins of interests is analysed by AlphaLISA assay. The assay is performed using unpurified in vitro translation reaction and therefore can be readily multiplexed. This approach can be used in various research applications such as epitope mapping, antigen-antibody analysis and protein interaction network mapping. The intra-viral protein interaction network of Zika virus was studied using the developed technique. The viral proteins were co-expressed pair-wise in LTE and all possible interactions among viral proteins were tested using AlphaLISA. The assay resulted to the identification of 54 intra-viral protein-protein interactions from which 19 binary interactions were found to be novel. The presented technique provides a powerful tool for rapid analysis of protein-protein interaction with high sensitivity and throughput.

Keywords: AlphaLISA technology, cell-free protein expression, epitope mapping, Leishmania tarentolae, protein-protein interaction

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Authors: Amy Williamson, Kerry Armstrong, Jason Edwards, Patricia Obst

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Australian national policy endorses a responsive approach to work health and safety (WHS) regulation, combining positive motivators (education and guidance), with compliance monitoring and enforcement to encourage and secure compliance with legislation. Despite theoretical support for responsive regulation, there is limited evidence regarding how to achieve best results in practice. Using positive psychology as a novel paradigm, this study aims to investigate how non-punitive regulatory interactions can be improved to further encourage regulatory compliance in the construction industry. As part of a larger project, semi-structured interviews were conducted with 35 inspectorate staff and 11 managers in the Australian (Queensland) construction industry. Using an inductive, grounded approach, an in-depth qualitative investigation was conducted to identify the positive psychological principles which underpin effective use of the non-punitive aspects of responsive regulation. Results highlighted the importance of effective engagement between inspectors and industry managers. This involved the need to interact cooperatively and encourage compliance with WHS legislation. Several strategies were identified that assisted regulatory interactions and the ability of inspectors to engage. The importance of communication and interpersonal skills was reported to be critical to any interaction, regardless of the nature of the visit and regulatory tools used. In particular, the use of clear and open communication fostered trust and rapport which facilitated more positive interactions. The importance of respect and empathy was also highlighted. The need for provision of guidance and direction on how to achieve compliance was also reported. This related to ensuring companies understand their WHS obligations, providing specific advice regarding how to rectify a breach and meet compliance requirements, and ensuring sufficient follow up to confirm that compliance is successfully achieved. In the absence of imminent risk, allowing companies the opportunity to comply before further action is taken was also highlighted. Increased proactive engagement with industry to educate and promote the vision of safety at work was also reported. Finally, provision of praise and positive feedback was reported to assist interactions and encourage the continuation of good practices. Evidence from positive psychology and organisational psychology was obtained to support the use of each strategy in practice. In particular, the area of positive leadership provided a useful framework to consider the factors and conditions that drive positive interactions within the context of work health and safety and the specific relationship between inspectors and industry managers. This study provides fresh insight into key psychological principles which support non-punitive regulatory interactions in the area of workplace health and safety. The findings of this research contribute to a better understanding of how inspectors can enhance the efficacy of their regulatory interactions to improve compliance with legislation. Encouraging and assisting compliance through effective non-punitive activity offers a sustainable pathway for promoting safety and preventing fatalities and injuries in the construction industry.

Keywords: engagement, non-punitive approaches to compliance, positive interactions in the workplace, work health and safety compliance

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Authors: Vladimir A. Basiuk, Laura J. Flores-Sanchez, Victor Meza-Laguna, Jose O. Flores-Flores, Lauro Bucio-Galindo, Elena V. Basiuk

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Noncovalent nanohybrid materials combining carbon nanotubes (CNTs) with phthalocyanines (Pcs) is a subject of increasing research effort, with a particular emphasis on the design of new heterogeneous catalysts, efficient organic photovoltaic cells, lithium batteries, gas sensors, field effect transistors, among other possible applications. The possibility of using unsubstituted Pcs for CNT functionalization is very attractive due to their very moderate cost and easy commercial availability. However, unfortunately, the deposition of unsubstituted Pcs onto nanotube sidewalls through the traditional liquid-phase protocols turns to be very problematic due to extremely poor solubility of Pcs. On the other hand, unsubstituted free-base H₂Pc phthalocyanine ligand, as well as many of its transition metal complexes, exhibit very high thermal stability and considerable volatility under reduced pressure, which opens the possibility for their physical vapor deposition onto solid surfaces, including nanotube sidewalls. In the present work, we show the possibility of simple, fast and efficient noncovalent functionalization of single-walled carbon nanotubes (SWNTs) with a series of 3d metal(II) phthalocyanines Me(II)Pc, where Me= Co, Ni, Cu, and Zn. The functionalization can be performed in a temperature range of 400-500 °C under moderate vacuum and requires about 2-3 h only. The functionalized materials obtained were characterized by means of Fourier-transform infrared (FTIR), Raman, UV-visible and energy-dispersive X-ray spectroscopy (EDS), scanning and transmission electron microscopy (SEM and TEM, respectively) and thermogravimetric analysis (TGA). TGA suggested that Me(II)Pc weight content is 30%, 17% and 35% for NiPc, CuPc, and ZnPc, respectively (CoPc exhibited anomalous thermal decomposition behavior). The above values are consistent with those estimated from EDS spectra, namely, of 24-39%, 27-36% and 27-44% for CoPc, CuPc, and ZnPc, respectively. A strong increase in intensity of D band in the Raman spectra of SWNT‒Me(II)Pc hybrids, as compared to that of pristine nanotubes, implies very strong interactions between Pc molecules and SWNT sidewalls. Very high absolute values of binding energies of 32.46-37.12 kcal/mol and the highest occupied and lowest unoccupied molecular orbital (HOMO and LUMO, respectively) distribution patterns, calculated with density functional theory by using Perdew-Burke-Ernzerhof general gradient approximation correlation functional in combination with the Grimme’s empirical dispersion correction (PBE-D) and the double numerical basis set (DNP), also suggested that the interactions between Me(II) phthalocyanines and nanotube sidewalls are very strong. The authors thank the National Autonomous University of Mexico (grant DGAPA-IN200516) and the National Council of Science and Technology of Mexico (CONACYT, grant 250655) for financial support. The authors are also grateful to Dr. Natalia Alzate-Carvajal (CCADET of UNAM), Eréndira Martínez (IF of UNAM) and Iván Puente-Lee (Faculty of Chemistry of UNAM) for technical assistance with FTIR, TGA measurements, and TEM imaging, respectively.

Keywords: carbon nanotubes, functionalization, gas-phase, metal(II) phthalocyanines

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Authors: Sakina Fatima, Joseph-Patrick W. E. Clarke, Patricia A. Thibault, Subha Kalyaanamoorthy, Michael Levin, Aravindhan Ganesan

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Heteronuclear ribonucleoprotein (hnRNPA1 or A1) is associated with the pathology of different diseases, including neurological disorders and cancers. In particular, the aggregation and dysfunction of A1 have been identified as a critical driver for neurodegeneration (NDG) in Multiple Sclerosis (MS). Structurally, A1 includes a low-complexity domain (LCD) and two RNA-recognition motifs (RRMs), and their interdomain coordination may play a crucial role in A1 aggregation. Previous studies propose that RNA-inhibitors or nucleoside analogs that bind to RRMs can potentially prevent A1 self-association. Therefore, molecular-level understanding of the structures, dynamics, and nucleotide interactions with A1 RRMs can be useful for developing therapeutics for NDG in MS. In this work, a combination of computational modelling and biochemical experiments were employed to analyze a set of RNA-A1 RRM complexes. Initially, the atomistic models of RNA-RRM complexes were constructed by modifying known crystal structures (e.g., PDBs: 4YOE and 5MPG), and through molecular docking calculations. The complexes were optimized using molecular dynamics simulations (200-400 ns), and their binding free energies were computed. The binding affinities of the selected complexes were validated using a thermal shift assay. Further, the most important molecular interactions that contributed to the overall stability of the RNA-A1 RRM complexes were deduced. The results highlight that adenine and guanine are the most suitable nucleotides for high-affinity binding with A1. These insights will be useful in the rational design of nucleotide-analogs for targeting A1 RRMs.

Keywords: hnRNPA1, molecular docking, molecular dynamics, RNA-binding proteins

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Authors: Chunxiao Wu, Dongyun Jiang, Tao Jiang, Luxia Xu, Qian Xu, Meng Zhao, Qin Zhu, Zhigang Guo, Jinlan Pan, Suning Chen

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The stability and evolution of human genetics depends on chromosomes (and chromosome-chromosome interactions). We wish to understand the spatial location of chromosomes in dividing cells in order to understand the relationship between chromosome-chromosome interactions and to further investigate the role of chromosomes and their impact on cell biological behavior. In this study, we explored the relative spatial positional relationships of chromosomes [t (9;22) and t (15;17)] in B-ALL cells by using the three-dimensions DNA in situ fluorescent hybridization (3D-FISH) method. The results showed that chromosomes [t (9;22) and t (15;17)] showed relatively stable spatial relationships. The relative stability of the spatial location of chromosomes in dividing cells may be relevant to disease.

Keywords: chromosome, human genetics, chromosome territory, 3D-FISH

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Authors: Ye Xue, Zhenhua Deng

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Objectives: Facial soft tissue thickness (FSTT) data could be obtained from CT scans by measuring the face-to-skull distances at sparsely distributed anatomical landmarks by manually located on face and skull. However, automated measurement using 3D facial and skull models by dense points using open-source software has become a viable option due to the development of computed assisted imaging technologies. By utilizing dense FSTT information, it becomes feasible to generate plausible automated facial approximations. Therefore, establishing a comprehensive and detailed, densely calculated FSTT database is crucial in enhancing the accuracy of facial approximation. Materials and methods: This study utilized head CT scans from 250 Chinese adults of Han ethnicity, with 170 participants originally born and residing in northern China and 80 participants in southern China. The age of the participants ranged from 14 to 82 years, and all samples were divided into five non-overlapping age groups. Additionally, samples were also divided into three categories based on BMI information. The 3D Slicer software was utilized to segment bone and soft tissue based on different Hounsfield Unit (HU) thresholds, and surface models of the face and skull were reconstructed for all samples from CT data. Following procedures were performed unsing MeshLab, including converting the face models into hollowed cropped surface models amd automatically measuring the Hausdorff Distance (referred to as FSTT) between the skull and face models. Hausdorff point clouds were colorized based on depth value and exported as PLY files. A histogram of the depth distributions could be view and subdivided into smaller increments. All PLY files were visualized of Hausdorff distance value of each vertex. Basic descriptive statistics (i.e., mean, maximum, minimum and standard deviation etc.) and distribution of FSTT were analysis considering the sex, age, BMI and birthplace. Statistical methods employed included Multiple Regression Analysis, ANOVA, principal component analysis (PCA). Results: The distribution of FSTT is mainly influenced by BMI and sex, as further supported by the results of the PCA analysis. Additionally, FSTT values exceeding 30mm were found to be more sensitive to sex. Birthplace-related differences were observed in regions such as the forehead, orbital, mandibular, and zygoma. Specifically, there are distribution variances in the depth range of 20-30mm, particularly in the mandibular region. Northern males exhibit thinner FSTT in the frontal region of the forehead compared to southern males, while females shows fewer distribution differences between the northern and southern, except for the zygoma region. The observed distribution variance in the orbital region could be attributed to differences in orbital size and shape. Discussion: This study provides a database of Chinese individuals distribution of FSTT and suggested opening source tool shows fine function for FSTT measurement. By incorporating birthplace as an influential factor in the distribution of FSTT, a greater level of detail can be achieved in facial approximation.

Keywords: forensic anthropology, forensic imaging, cranial facial reconstruction, facial soft tissue thickness, CT, open-source tool

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Authors: Debanjan Dey, Tamal Banerjee, Kaustubha Mohanty

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Global scalar properties are calculated based on higher occupied molecular orbital (HOMO) and lower unoccupied molecular orbital (LUMO) energy to study the interaction between ionic liquids with Bituminous and Anthracite coal using density function theory (DFT) method. B3LYP/6-31G* calculation predicts HOMO-LUMO energy gap, electronegativity, global hardness, global softness, chemical potential and global softness for individual compounds with their clusters. HOMO-LUMO interaction, electron delocalization, electron donating and accepting is the main source of attraction between individual compounds with their complexes. Cation used in this study: 1-butyl-1-methylpyrrolidinium [BMPYR], 1-methyl -3-propylimmidazolium [MPIM], Tributylmethylammonium [TMA] and Tributylmethylphosphonium [MTBP] with the combination of anion: bis(trifluromethylsulfonyl)imide [Tf2N], methyl carbonate [CH3CO3], dicyanamide [N(CN)2] and methylsulfate [MESO4]. Basically three-tier approach comprising HOMO/LUMO energy, Scalar quantity and infinite dilution activity coefficient (IDAC) by sigma profile generation with COSMO-RS (Conductor like screening model for real solvent) model was chosen for simultaneous interaction. [BMPYR]CH3CO3] (1-butyl-1-methylpyrrolidinium methyl carbonate) and [MPIM][CH3CO3] (1-methyl -3-propylimmidazolium methyl carbonate ) are the best effective ILs on the basis of HOMO-LUMO band gap for Anthracite and Bituminous coal respectively and the corresponding band gap is 0.10137 hartree for Anthracite coal and 0.12485 hartree for Bituminous coal. Further ionic liquids are screened quantitatively with all the scalar parameters and got the same result based on CH-π interaction which is found for HOMO-LUMO gap. To check our findings IDAC were predicted using quantum chemical based COSMO-RS methodology which gave the same trend as observed our scalar quantity calculation. Thereafter a qualitative measurement is doing by sigma profile analysis which gives complementary behavior between IL and coal that means highly miscible with each other.

Keywords: coal-ionic liquids cluster, COSMO-RS, DFT method, HOMO-LUMO interaction

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Authors: Gayathri Devi V, Aravamudan Kannan, Amit Sircar

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In the inner fuel cycle system of a nuclear fusion reactor, the Hydrogen Isotopes Removal System (HIRS) plays a pivoted role. It enables the effective extraction of the hydrogen isotopes from the breeder purge gas which helps to maintain the tritium breeding ratio and sustain the fusion reaction. One of the components of HIRS, Cryogenic Molecular Sieve Bed (CMSB) columns with zeolites adsorbents are considered for the physisorption of hydrogen isotopes at 1 bar and 77 K. Even though zeolites have good thermal stability and reduced activation properties making them ideal for use in nuclear reactor applications, their modest capacity for hydrogen isotopes adsorption is a cause of concern. In order to enhance the adsorbent capacity in an informed manner, it is helpful to understand the adsorption phenomena at the quantum electronic structure level. Physicochemical modifications of the adsorbent material enhances the adsorption capacity through the incorporation of active sites. This may be accomplished through the incorporation of suitable metal ions in the zeolite framework. In this work, molecular hydrogen isotopes adsorption on the active sites of functionalized zeolites are investigated in detail using Density Functional Theory (DFT) study. This involves the utilization of hybrid Generalized Gradient Approximation (GGA) with dispersion correction to account for the exchange and correlation functional of DFT. The electronic energies, adsorption enthalpy, adsorption free energy, Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO) energies are computed on the stable 8T zeolite clusters as well as the periodic structure functionalized with different active sites. The characteristics of the dihydrogen bond with the active metal sites and the isotopic effects are also studied in detail. Validation studies with DFT will also be presented for adsorption of hydrogen on metal ion functionalized zeolites. The ab-inito screening analysis gave insights regarding the mechanism of hydrogen interaction with the zeolites under study and also the effect of the metal ion on adsorption. This detailed study provides guidelines for selection of the appropriate metal ions that may be incorporated in the zeolites framework for effective adsorption of hydrogen isotopes in the HIRS.

Keywords: adsorption enthalpy, functionalized zeolites, hydrogen isotopes, nuclear fusion, physisorption

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Authors: Kingsley Agyapong

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Research conducted in recent years has delved into the concept of patient-perceived value within the context of co-creation, particularly in the realm of doctor-patient interactions within healthcare settings. However, existing scholarly discourse lacks exploration regarding the emergence of patient-derived value in the co-creation process, specifically within encounters involving patients and stakeholders such as doctors, nurses, pharmacists, and other healthcare professionals. This study aims to fill this gap by elucidating the perspectives of patients regarding the value they derive from their interactions with multiple stakeholders in the delivery of healthcare services. The fieldwork was conducted at a university clinic located in Ghana. Data collection procedures involved conducting 20 individual interviews with key informants on distinct value accrued from co-creation practices and interactions with stakeholders. The key informants consisted of patients receiving care at the university clinic during the Malaria Treatment Process. Three themes emerged from both the existing literature and the empirical data collected. The first theme, labeled as "patient value needs in co-creation," encapsulates elements such as communication effectiveness, interpersonal interaction quality, treatment efficacy, and enhancements to the overall quality of life experienced by patients during their interactions with healthcare professionals. The second theme, designated as "services that enhance patients' experience in value co-creation," pertains to patients' perceptions of services that contribute favourably to co-creation experiences, including initiatives related to health promotion and the provision of various in-house services that patients deem pertinent for augmenting their overall experiences. The third theme, titled "Challenges in the co-creation of patients' value," delineates obstacles encountered within the co-creation process, including health professionals' challenges in effectively following up with patients scheduled for review and prolonged waiting times for healthcare delivery. This study contributes to the patients' perceptions of value within the co-creation process during their interactions with service providers, particularly healthcare professionals. By gaining a deeper insight into this process, healthcare providers can enhance the delivery of patient-centered care, thereby leading to improved healthcare outcomes. The study further offers managerial implications derived from its findings, providing actionable insights for healthcare managers and policymakers aiming to optimize patient value creation in healthcare services. Furthermore, it suggests avenues for future research endeavors within healthcare settings.

Keywords: patient, healthcare, co-creation, malaria

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Authors: Pawan Hinge, Priya Gupta

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Due to cutting edge competitions between organizations and war for talent, the workforce as an asset is gaining significance. The employees are considered as the brand ambassadors of an organization, and their interactions with the clients and customers might impact directly or indirectly on the overall value of the organization. Especially, organizations in the healthcare industry the value of an organization in the perception of their employees can be one of the revenue generating and talent retention strategy. In such context, it is essential to understand that the brand awareness among employees can effect on employer brand image and brand value since the brand ambassadors are the interface between organization and customers and clients. In this exploratory study, we have adopted both quantitative and qualitative approaches for data analysis. Our study shows existing variation among nurses working in different business units of the same organization in terms of their customer interface or interactions and brand awareness.

Keywords: brand awareness, brand image, brand value, customer interface

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Authors: Dweepabiswa Bagchi, D. V. Senthilkumar

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Numerous studies have typically demonstrated the devastation of invasions on an isolated ecosystem or, at most, a network of dispersively coupled similar ecosystem patches. Using such a simplistic 2-D network model, one can only consider dispersal coupling and inter-species trophic interactions. However, in a realistic ecosystem, numerous species co-exist and interact trophically and non-trophically in groups of 2 or more. Even different types of dispersal can introduce complexity in an ecological network. Therefore, a more accurate representation of actual ecosystems (or ecological networks) is a complex network consisting of motifs formed by two or more interacting species. Here, the apropos structure of the network should be multiplex or multi-layered. Motifs between different patches or species should be identical within the same layer and vary from one layer to another. This study investigates three distinct ecological multiplex networks facing invasion from one or more external species. This work determines and quantifies the criteria for the increased extinction risk of these networks. The dynamical states of the network with high extinction risk, i.e., the danger states, and those with low extinction risk, i.e., the resistive network states, are both subsequently identified. The analysis done in this study further quantifies the persistence of the entire network corresponding to simultaneous changes in the strength of invasive dispersal and higher-order trophic and non-trophic interactions. This study also demonstrates that the ecosystems enjoy an inherent advantage against invasions due to their multiplex network structure.

Keywords: increased ecosystem persistence, invasion on ecosystems, multiplex networks, non-trophic interactions

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Authors: Gül Özateşler Ülkücan

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This article dwells on the findings of a research project from 2014 to 2017 on intermarriages between people from Alevi and Sunni communities in the city of Izmir, on the western coast of Turkey. The research is composed of 43 individual in-depth interviews with Alevi-Sunni couples (18 couples and 7 individuals, to represent 25 couples in total). It reveals how classifying identities, people's self and group identifications and understanding of difference interplay throughout close interactions of marital experiences. The couples' sense of difference and categorical identifications are built through not only individual interactions but also historical construction of Aleviness and Sunniness, current debates on Islam, political discourses in Turkey, and the representation of locality. The research, thus, contributes to the discussions on the concepts of identity, culture, religion, marriage and communication in the peculiarities of the Turkish context.

Keywords: Aleviness, difference, identifications, intermarriages, Sunniness, Turkey

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Authors: R. Faiez, M. Mashhoudi, F. Najafi

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Implicit in most large-scale numerical analyses of the crystal growth from the melt is the assumption that the shape and position of the phase boundary are determined by the transport phenomena coupled strongly to the melt hydrodynamics. In the present numerical study, the interface shape-effect on the convective interactions in a Czochralski oxide melt is described. It was demonstrated that thermos-capillary flow affects inversely the phase boundaries of distinct shapes. The in homogenity of heat flux and the location of the stagnation point at the crystallization front were investigated. The forced convection effect on the point displacement at the boundary found to be much stronger for the flat plate interface compared to the cone-shaped one with and without the Marangoni flow.

Keywords: computer simulation, fluid flow, interface shape, thermos-capillary effect

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Authors: Andrea Leon, J. M. Florez, P. Vargas

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The effect of hydrogen adsorption on the magnetic properties of fcc Ni has been calculated using the linear-muffin-tin-orbital formalism and using the local-density approximation for the exchange y correlation. The calculations for the ground state show that the sequential addition of hydrogen atoms is found to monotonically reduce the total magnetic moment of the Ni fcc structure, as a result of changes in the exchange-splitting parameter and in the Fermi energy. In order to physically explain the effect of magnetization reduction as the Hydrogen concentration increases, we propose a Stoner impurity model to describe the influence of H impurity on the magnetic properties of Nickel.

Keywords: electronic structure, magnetic properties, Nickel hydride, stoner model

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Authors: Elena K. Schneider, Johnny X. Huang, Vincenzo Carbone, Mark Baker, Mohammad A. K. Azad, Matthew A. Cooper, Jian Li, Tony Velkov

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Ivacaftor is a novel CF trans-membrane conductance regulator (CFTR) potentiator that improves the pulmonary function for cystic fibrosis patients bearing a G551D CFTR-protein mutation. Because ivacaftor is highly bound (>97%) to plasma proteins, there is the strong possibility that co-administered CF drugs that compete for the same plasma protein binding sites and impact the free drug concentration. This in turn could lead to drastic changes in the in vivo efficacy of ivacaftor and therapeutic outcomes. This study compares the binding affinity of ivacaftor and co-administered CF drugs for human serum albumin (HSA) and α1-acid glycoprotein (AGP) using surface plasmon resonance and fluorimetric binding assays that measure the displacement of site selective probes. Due to their high plasma protein binding affinities, drug-drug interactions between ivacaftor are to be expected with ducosate, montelukast, ibuprofen, dicloxacillin, omeprazole and loratadine. The significance of these drug-drug interactions is interpreted in terms of the pharmacodynamic/pharmacokinetic parameters and molecular docking simulations. The translational outcomes of the data are presented as recommendations for a staggered treatment regimen for future clinical trials which aims to maximize the effective free drug concentration and clinical efficacy of ivacaftor.

Keywords: human α-1-acid glycoprotein, binding affinity, human serum albumin, ivacaftor, cystic fibrosis

Procedia PDF Downloads 302