Search results for: non-verbal interactions

Authors: Bi-Huei Tsai

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This work explores the inter-region investment behaviors of integrated circuit (IC) design industry from Taiwan to China using the amount of foreign direct investment (FDI). According to the mutual dependence among different IC design industrial locations, Lotka-Volterra model is utilized to explore the FDI interactions between South and East China. Effects of inter-regional collaborations on FDI flows into China are considered. Evolutions of FDIs into South China for IC design industry significantly inspire the subsequent FDIs into East China, while FDIs into East China for Taiwan’s IC design industry significantly hinder the subsequent FDIs into South China. The supply chain along IC industry includes IC design, manufacturing, packing and testing enterprises. I C manufacturing, packaging and testing industries depend on IC design industry to gain advanced business benefits. The FDI amount from Taiwan’s IC design industry into East China is the greatest among the four regions: North, East, Mid-West and South China. The FDI amount from Taiwan’s IC design industry into South China is the second largest. If IC design houses buy more equipment and bring more capitals in South China, those in East China will have pressure to undertake more FDIs into East China to maintain the leading position advantages of the supply chain in East China. On the other hand, as the FDIs in East China rise, the FDIs in South China will successively decline since capitals have concentrated in East China. Prediction of Lotka-Volterra model in FDI trends is accurate because the industrial interactions between the two regions are included. Finally, this work confirms that the FDI flows cannot reach a stable equilibrium point, so the FDI inflows into East and South China will expand in the future.

Keywords: Lotka-Volterra model, foreign direct investment, competitive, Equilibrium analysis

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Authors: Parul Johri, Mala Trivedi

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Major Intrinsic proteins (MIPs), actively involved in the passive transport of small polar molecules across the membranes of almost all living organisms. MIPs that specifically transport water molecules are named aquaporins (AQPs). The permeability of membranes is actively controlled by the regulation of the amount of different MIPs present but also in some cases by phosphorylation and dephosphorylation of the channel. Based on sequence similarity, MIPs have been classified into many categories. All of the proteins are made up of the 20 amino acids, the only difference is there in their orientations. Again all the 20 amino acids are made up of the basic five elements namely: carbon, hydrogen, oxygen, sulphur and nitrogen. These elements are responsible for giving the amino acids the properties of hydrophilicity/hydrophobicity which play an important role in protein interactions. The hydrophobic amino acids characteristically have greater number of carbon atoms as carbon is the main element which contributes to hydrophobic interactions in proteins. It is observed that the carbon level of proteins in different species is different. In the present work, we have taken a sample set of 150 aquaporins proteins from Uniprot database and a dynamic programming code was written to calculate the carbon percentage for each sequence. This carbon percentage was further used to barcode the aqauporins of animals and plants. The protein taken from Oryza sativa, Zea mays and Arabidopsis thaliana preferred to have carbon percentage of 31.8 to 35, whereas on the other hand sequences taken from Mus musculus, Saccharomyces cerevisiae, Homo sapiens, Bos Taurus, and Rattus norvegicus preferred to have carbon percentage of 31 to 33.7. This clearly demarks the carbon range in the aquaporin proteins from plant and animal origin. Hence the atom level analysis of protein sequences can provide us with better results as compared to the residue level comparison.

Keywords: aquaporins, carbon, dynamic prgramming, MIPs

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Authors: Patrick Andrew McCoy

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The intense fascination with ancient Egypt has persisted for thousands of years and across cultures globally, known popularly as Egyptomania,’ ‘Tutmania,’ ‘Mummymania,’ and ‘Orientalism. A review of the literature indicates psychological themes for its behavior are curiosity, escapism, existentialism, religiosity and spirituality, and cultural, racial, and ethnic identity. A mixed-methods study is initiated with established tools to explore these themes and discover additional motivators. Objectives: The purpose of the study is to explore the themes underlying the intense fascination of ancient Egypt. The abstract themes of the fascination of ancient Egypt are cross-cultural phenomena that motivate people in their interactions with other cultures. These interactions have both been beneficial and combative. Methodology: A mixed methods research study is designed where quantitative (QUAN) survey of participants’ strong fascination with ancient Egypt, within psychological themes derived from a review of the literature. The qualitative (QUAL) survey consists of open-ended questions to explore participants’ exposure to ancient Egypt that may have influenced their fascination and their behaviors resulting from the phenomenon. The themes are explored in QUAN data and QUAL data to discover what themes are established and inferred the psychological motivations of the phenomenon. Main Contributions: This study will provide more information on several scientific disciplines, including psychology, anthropology, Egyptology, and tourism. This study seeks to benefit the tourism industry for not only in Egypt but hopefully with generalizability of cultural tourist industries in other countries.

Keywords: cross-cultural psychology, international psychology, mixed-methods, identity, ancient Egypt, phenomenology, escapism, curiosity, existentialism, religiosity, spirituality

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Authors: Ephrem Mebratu Dagnew, Mohammed Biset Ayalew, Gizework Alemnew Mekonnen, Alehegn Bishaw Geremew, Ousman Abubeker Abdela

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Objective: To assess the prevalence of drug-related problems and associated factors among adult psychiatric inpatients. Method: Hospital-based multicenter cross-sectional observational study was conducted from April to July 2021 at five randomly selected hospitals in North-west Ethiopia. A total of 325 consecutively sampled patients participated in the study. Clinical pharmacists assessed the DRPs based on clinical judgment supported by updated evidence-based diseases guidelines. A Medscape drug-interactions checker was used to check drug-drug interactions. The results were summarized using descriptive statistics, including frequency, mean, and standard deviation. Odds ratio (OR) with 95% confidence interval were also computed for each variable for the corresponding P-value. The value of P ≤ 0.05 was considered statistically significant. Result : From the total of 325 study participants, more than half of them (52.9%) were females and the mean age ± (standard deviation) was 30.8±11.3 years. At least one drug-related problem was recorded from 60.9%, 95% CI (55.7-65.8) of study participants with a mean of 0.6±0.49 per patient. Need additional drug therapy was the most common DRP (22.8%), followed by non-adherence to medicine (20.6%) and adverse drug reactions (11%), respectively. Factors independently associated with drug-related problems were rural residence [AOR=1.96,95%CI:1.01-2.84, P-value=0.046], self-employed [AOR=6.0 ,95% CI: 1.0-36.9, P-value=0.035] and alcohol drinkers [AOR=6.40,95%CI:1.12-37.5, p-value=0.034]. Conclusion: The prevalence of drug-related problems among adult psychiatric patients admitted to psychiatric wards was high. Healthcare providers give more attention to tackling these problems. Being a rural residence, self-employed, and Alcohol drinkers were associated with drug-related problems.

Keywords: psychiatric patients, drug-relatedproblems, multicenter, Ethiopia

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Authors: Samarpreet Singh, Gerald Giesbrecht

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Both c-section and antibiotic exposure are linked to gut microbiota imbalance in infants. Such disturbance is associated with the Hypothalamic-Pituitary-Adrenal (HPA) axis function. However, the literature only has contradicting evidence for the association between c-sections and the HPA axis. Therefore, this study aims to test if the mode of delivery and antibiotics exposure is associated with the HPA axis. Also, whether exposure to both interacts with the HPA-axis. It was hypothesized that associations and interactions would be observed. Secondary data analysis was used for this co-relational study. Data for the mode of delivery and antibiotics exposure variables were documented from hospital records or self-questionnaires. In addition, cortisol levels (Area under the curve with respect to increasing (AUCi) and Area under the curve with respect to ground (AUCg)) were based on saliva collected from three months old during the infant’s visit to the lab and after drawing blood. One-way and between-subject ANOVA analyses were run on data. No significant association between delivery mode and infant cortisol level was found, AUCi and AUCg, p > .05. Only the infant’s AUCg was found to be significantly higher if there were antibiotics exposure at delivery (p = .001) or their mothers were exposed during pregnancy (p < .05). Infants born by c-section and exposed to antibiotics at three months had higher AUCi than those born vaginally, p < .02. These results imply that antibiotic exposure before three months is associated with an infant’s stress response. The association might increase if antibiotic exposure occurs three months after a c-section birth. However, more robust and causal evidence in future studies is needed, given a variable group’s statistically weak sample size. Nevertheless, the results of this study still highlight the unintended consequences of antibiotic exposure during delivery and pregnancy.

Keywords: HPA-axis, antibiotics, c-section, gut-microbiota, development, stress

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Authors: Alok Shiomurti Tripathi, Ajay Kumar Timiri, Papiya Mitra Mazumder, Anil Chandewar

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The present study evaluates the possible drug interaction between glimepiride (GLIM) and sildenafil citrate (SIL) in streptozotocin (STZ) induced in diabetic nephropathic (DN) animals and also postulates the possible mechanism of interaction by molecular modeling studies. Diabetic nephropathy was induced by single dose of STZ (60 mg/kg, ip) and confirms it by assessing the blood and urine biochemical parameters on 28th day of its induction. Selected DN animals were used for the drug interaction between GLIM (0.5mg/kg, p.o.) and SIL (2.5 mg/kg, p.o.) after 29th and 70th day of protocol. Drug interaction were assessed by evaluating the plasma drug concentration using HPLC-UV and also determine the change in the biochemical parameter in blood and urine. Mechanism of the interaction was postulated by molecular modeling study using Maestro module of Schrodinger software. DN was confirmed as there was significant alteration in the blood and urine biochemical parameter in STZ treated groups. The concentration of SIL increased significantly (p<0.001) in rat plasma when co administered with GLIM after 70th day of protocol. Molecular modelling study revealed few important interactions with rat serum albumin and CYP2C9.GLIM has strong hydrophobic interaction with binding site residues of rat serum albumin compared to SIL. Whereas, for CYP2C9, GLIM has strong hydrogen bond with polar contacts and hydrophobic interactions than SIL. Present study concludes that bioavailability of SIL increases when co-administered chronically with GLIM in the management of DN animals and mechanism has been supported by molecular modeling studies.

Keywords: diabetic nephropathy, glimepiride, sildenafil citrate, pharmacokinetics, homology modeling, schrodinger

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Authors: P. Haldar, P. Ghosh, S. Ghoshdastidar, K. Kargupta

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In polymer electrolyte membrane fuel cells (PEMFC), the membrane electrode assembly (MEA) is consisting of two platinum coated carbon electrodes, sandwiched with one proton conducting phosphoric acid doped polymeric membrane. Due to low mechanical stability, flooding and fuel cell crossover, application of phosphoric acid in polymeric membrane is very critical. Phosphorous and silica based 3D inorganic gel gains the attention in the field of supercapacitors, fuel cells and metal hydrate batteries due to its thermally stable highly proton conductive behavior. Also as a large amount of water molecule and phosphoric acid can easily get trapped in Si-O-Si network cavities, it causes a prevention in the leaching out. In this study, we have performed molecular dynamics (MD) simulation and first principle calculations to understand the structural, electronics and electrochemical and morphological behavior of this inorganic gel at various P to Si ratios. We have used dipole-dipole interactions, H bonding, and van der Waals forces to study the main interactions between the molecules. A 'structure property-performance' mapping is initiated to determine optimum P to Si ratio for best proton conductivity. We have performed the MD simulations at various temperature to understand the temperature dependency on proton conductivity. The observed results will propose a model which fits well with experimental data and other literature values. We have also studied the mechanism behind proton conductivity. And finally we have proposed a structure for the gel paste with optimum P to Si ratio.

Keywords: first principle calculation, molecular dynamics simulation, phosphorous and silica based 3D inorganic gel, polymer electrolyte membrane fuel cells, proton conductivity

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Authors: Elsa Makue Nguuffo, Esther Del Florence Moni Ndedi, Jacky Njiki Bikoï, Jean Paul Assam Assam, Maximilienne Ascension Nyegue

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Aims: The present study aims to evaluate the kinetic parameters of essential oils (EOs) and combinations fromDrypetes gossweileri Stem Bark, Ocimum gratissimum leaves, Cymbopogon citratusleaves after evaluation of their antibacterial activityonmultidrug-resistant strains ofShigella. Material and Methods:fiveclinical strains of Shigellaisolated from patients with diarrhoeaincluding Shigella flexneri, and 4 otherstrains of Shigella sppwere selected. Their antibiotic profile was established using agar test diffusion with seven antibiotics belonging to seven classes.EOs were extracted from each plant using hydrodistillation process. The activity of Ciprofloxacin®, OEs, and their combination formulatedinthe followingratios(w/w/w): C1: 1/1/1; C2: 2/1/1; C3: 1/2/1, C4:1/1/2 was evaluated microdilution assay. The various interactions of OEs in the different combinations were determined then the OE and the most active combination were retained to determine their kinetic parameters on S. flexneri. Results: Antibiotic susceptibility tests revealed that most Shigella isolates (n = 4) were resistant to six antibiotics tested. Ciprofloxacin (40%), Nalidixic acid (60%), Tetracycline (80%), Amoxicillin (100%), Cefotaxime (80%), Erythromycin (100%), and Cotrimoxazole (80%) were the profiles found in the different strains of Shigella. About the antibacterial activity of OEs, Drypetes gossweileriOE and C2 combination had shown a higher Shigellicide property with a Minimal Inhibitory Concentration(MIC) respectivelyranging from 0.078 mg/mL to 0.312 mg/mL and 0.012 to 1.562 mg/mL. Combinations of OEs showed various interactions whose synergistic effects were mostly encountered. The best deactivation was obtained by the combination C2 at 16 MIC withb= 1.962. Conclusion: the susceptibility of Shigella to OEs and their combinations justifies their use in traditional medicine in the treatment of shigellosis.

Keywords: shigella, multidrug-resistant, EOs, kinetic

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Authors: Jinghua Zhang

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Shaft-tunnel junction is a typical case of the structural nonuniformity in underground structures. The shaft and the tunnel possess greatly different structural features. Even under uniform excitations, they tend to behave discrepantly. Studies on shaft-tunnel junctions are mainly performed numerically. Shaking table tests are also conducted. Although many numerical and experimental data are obtained, an analytical solution still has great merits of gaining more insights into the shaft-tunnel problem. This paper will try to remedy the situation. Since the seismic responses of shaft-tunnel junctions are very related to directions of the excitations, they are studied in two scenarios: the longitudinal-excitation scenario and the transverse-excitation scenario. The former scenario will be addressed in this paper. Given that responses of the tunnel are highly dependent on the shaft, the analytical solutions would be developed firstly for the vertical shaft. Then, the seismic responses of the tunnel would be discussed. Since vertical shafts bear a resemblance to rigid caissons, the solution proposed in this paper is derived by introducing terms of shaft-tunnel and soil-tunnel interactions into equations originally developed for rigid caissons. The validity of the solution is examined by a validation model computed by finite element method. The mutual influence between the shaft and the tunnel is introduced. The soil-structure interactions are discussed parametrically based on the proposed equations. The shaft-tunnel relative displacement and the soil-tunnel relative stiffness are found to be the most important parameters affecting the magnitudes and distributions of the internal forces of the tunnel. A hinge-joint at the shaft-tunnel junction could significantly reduce the degree of stress concentration compared with a rigid joint.

Keywords: analytical solution, longitudinal excitation, numerical validation , shaft-tunnel junction

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Authors: Mthokozisi Simelane

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Background: Malaria remains a life-threatening disease in tropical regions despite the advances in the treatment of this disease, it still remains a significant burden as some parasites have become resistant to the currently available drugs. This has created a necessity for the development of alternative, more efficient antimalarial drugs. Warburgia salutaris is a traditional medicinal plant used in malaria treatment by Zulu traditional healers. Materials and methods: The W. salutaris stem-bark was extracted with dichloromethane and the compound was isolated through column chromatography. The compound was identified and characterized by spectroscopic analysis (1H NMR, 13C NMR, IR and MS) and the structure was also confirmed by x-ray crystallography. The anti-plasmodial activity (in vitro) was studied on NF54 Plasmodium falciparum strain (CQS). Cytotoxicity was measured using the MTT assay on HEK239 and HEPG2 cell lines. Docking of Mukaadial acetate was conducted in AutoDock Vina. Structural modifications were conducted in UCSF Chimera and molecular interactions examined in LigPlot. Results: The compound, Mukaadial Acetate showed appreciable inhibition (IC50 0.44±0.10 µg/ml) of the parasite growth and cytotoxicity activity of 0.124±0.109 and 0.199±0.083 (µg/ml) on HEK293 and HEPG2 cells respectively. Molecular docking revealed that Mukaadial Acetate binds to the purine, pyrophosphate and ribose binding sites of the PfHGXPRT with an optimum binding conformation and forms hydrogen bond, steric and hydrophobic interactions with the residues inhabiting the respective binding sites. Conclusion: It is apparent that W. salutaris contains components (including Mukaadial Acetate) that exhibit antimalarial activity. This study scientifically validates the use of this plant in folk medicine.

Keywords: plasmodium falciparum, molecular docking, antimalarial activity, PfHGXPRT, Warburgia salutaris, mukaadial acetate

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Authors: Rasha Ali Dheyab

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In today's increasingly interconnected and technologically-driven world, communication has evolved beyond traditional verbal exchanges. This paper delves into the fascinating realm of multimodal communication, a dynamic field at the intersection of linguistics, gesture studies, and technology. The study of how humans convey meaning through a combination of spoken language, gestures, facial expressions, and digital platforms has gained prominence as our modes of interaction continue to diversify. This exploration begins by examining the foundational theories in linguistics and gesture studies, tracing their historical development and mutual influences. It further investigates the role of nonverbal cues, such as gestures and facial expressions, in augmenting and sometimes even altering the meanings conveyed by spoken language. Additionally, the paper delves into the modern technological landscape, where emojis, GIFs, and other digital symbols have emerged as new linguistic tools, reshaping the ways in which we communicate and express emotions. The interaction between traditional and digital modes of communication is a central focus of this study. The paper investigates how technology has not only introduced new modes of expression but has also influenced the adaptation of existing linguistic and gestural patterns in online discourse. The emergence of virtual reality and augmented reality environments introduces yet another layer of complexity to multimodal communication, offering new avenues for studying how humans navigate and negotiate meaning in immersive digital spaces. Through a combination of literature review, case studies, and theoretical analysis, this paper seeks to shed light on the intricate interplay between language, gesture, and technology in the realm of multimodal communication. By understanding how these diverse modes of expression intersect and interact, we gain valuable insights into the ever-evolving nature of human communication and its implications for fields ranging from linguistics and psychology to human-computer interaction and digital anthropology.

Keywords: multimodal communication, linguistics ., gesture studies., emojis., verbal communication., digital

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Authors: Ewenam Gbormittah

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Because of the effects of the pandemic, companies are focusing on the future of work arrangements for their employees. This includes adapting to a remote or hybrid working model. It is important that employers provide those working remotely or in a hybrid mode a rewarding onboarding experience and opportunities for interaction. Although, Information & Communication Technologies (ICT) have transformed the ways organisations manage employees over the years, there is still a need for a platform where organisations can adjust their onboarding to suit the social and interactive aspects of their employees, to facilitate successful integration. This study aimed to explore this matter by investigating whether Virtual Reality (VR) technology contributes to new employees integration into the organisation during their job-onboarding (JOB) process. The research questions are as follows: (1) To what extent does VR have an impact on employees successful integration into the organisation, and (2) How does VR help elements of new employees Psychological Contract (PC) during the course of interactions. An exploratory case study approach, which consisted of a semi-structured interview was conducted on 20 employees, split from two different case organisations. The results of the data were analysed according to each case, and then a cross-case comparison was provided. The results have generated 8 themes, presenting in excess of 7 sub-themes for CS1 and presented 7 themes, in excess of 7 sub-themes for CS2. The cross-case analysis has revealed that VR does have the potential to support employees integration into the organisation. However, the effects were shown to be stronger for employees in CS2, compared to employees in CS1. The results highlight practical implications for onboarding psychology and strategic talent solutions within recruitment. Such strategy this research particularly outlines, involves providing insights on how to manage the PC of employees from the recruitment stage to creating successful employment relationships.

Keywords: job-onboarding, psychological contract, virtual reality, case study one, case study two

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Authors: Semanur Soyyigit Kaya, Ercan Eren

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Energy has a prominent role for development of nations. Countries which have energy resources also have strategic power in the international trade of energy since it is essential for all stages of production in the economy. Thus, it is important for countries to analyze the weakness and strength of the system. On the other side, it is commonly believed that international trade has complex network properties. Complex network is a tool for the analysis of complex systems with heterogeneous agents and interaction between them. A complex network consists of nodes and the interactions between these nodes. Total properties which emerge as a result of these interactions are distinct from the sum of small parts (more or less) in complex systems. Thus, standard approaches to international trade are superficial to analyze these systems. Network analysis provides a new approach to analyze international trade as a network. In this network countries constitute nodes and trade relations (export or import) constitute edges. It becomes possible to analyze international trade network in terms of high degree indicators which are specific to complex systems such as connectivity, clustering, assortativity/disassortativity, centrality, etc. In this analysis, international trade of crude oil and coal which are types of fossil fuel has been analyzed from 2005 to 2014 via network analysis. First, it has been analyzed in terms of some topological parameters such as density, transitivity, clustering etc. Afterwards, fitness to Pareto distribution has been analyzed. Finally, weighted HITS algorithm has been applied to the data as a centrality measure to determine the real prominence of countries in these trade networks. Weighted HITS algorithm is a strong tool to analyze the network by ranking countries with regards to prominence of their trade partners. We have calculated both an export centrality and an import centrality by applying w-HITS algorithm to data.

Keywords: complex network approach, fossil fuel, international trade, network theory

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Authors: Aouina Nabila Yasmina, Zine El Abidine Chaoui

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Recently, understanding the interactions of electrons with the DNA molecule and its components has attracted considerable interest because DNA is the main site damaged by ionizing radiation. The interactions of radiation with DNA induce a variety of molecular damage such as single-strand breaks, double-strand breaks, basic damage, cross-links between proteins and DNA, and others, or the formation of free radicals, which, by chemical reactions with DNA, can also lead to breakage of the strand. One factor that can contribute significantly to these processes is the effect of water hydration on the formation and reaction of radiation induced by these radicals in and / or around DNA. B-DNA requires about 30% by weight of water to maintain its native conformation in the crystalline state. The transformation depends on various factors such as sequence, ion composition, concentration and water activity. Partial dehydration converts it to DNA-A. The present study shows the results of theoretical calculations for positrons and electrons elastic scattering with DNA medium and water over a broad energy range from 10 eV to 100 keV. Indeed, electron elastic cross sections and elastic mean free paths are calculated using a corrected form of the independent atom method, taking into account the geometry of the biomolecule (SCAR macro). Moreover, the elastic scattering of electrons and positrons by atoms of the biomolecule was evaluated by means of relativistic (Dirac) partial wave analysis. Our calculated results are compared with theoretical data available in the literature in the absence of experimental data, in particular for positron. As a central result, our electron elastic cross sections are in good agreement with existing theoretical data in the range of 10 eV to 1 keV.

Keywords: elastic cross scrion, elastic mean free path, scar macro method, electron collision

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Authors: Mushty Srividya

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Humans that inhabit a designed space consciously or unconsciously accept the spaces which have an impact on how they perceive, feel and act accordingly. Spaces that are more interactive and communicative with the human senses become more interesting. Interaction in architecture is the art of building relationships between the user and the spaces. Often spaces are form-based, function-based or aesthetically pleasing spaces but they are not interactive with the user which actually has a greater impact on how the user perceives the designed space and appreciate it. It is very necessary for a designer to understand and appreciate the human character and design accordingly, wherein the user gets the flexibility to explore and experience it for themselves rather than the designed space dictating the user how to perceive or feel in that space. In this interaction between designed spaces and the user, a designer needs to understand the spatial potential and user’s needs because the design language varies with varied situations in accordance with these factors. Designers often have the tendency to construct spaces with their perspectives, observations, and sense the space in their range of different angles rather than the users. It is, therefore, necessary to understand the potential of the space by understanding different factors and improve the quality of space with the help of creating better interactive spaces. For an interaction to occur between the user and space, there is a need for some medium. In this paper, light, color, and sound will be used as the mediums to understand and create interactions between the user and space, considering these to be the primary sources which would not require any physical touch in the space and would help in triggering the human senses. This paper involves in studying and understanding the impact of light, color and sound on different typologies of spaces on the user through different findings, articles, case studies and surveys and try to get links between these three mediums to create an interaction. This paper also deals with understanding in which medium takes an upper hand in a varied typology of spaces and identify different techniques which would create interactions between the user and space with the help of light, color, and sound.

Keywords: color, communicative spaces, human factors, interactive spaces, light, sound

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Authors: Sourav Ray, Christoph Stein, Marcus Weber

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A new class of drug candidates, initially derived from mathematical modeling of ligand-receptor interactions, activate the μ-opioid receptor (MOR) preferentially at acidic extracellular pH-levels, as present in injured tissues. This is of commercial interest because it may preclude the adverse effects of conventional MOR agonists like fentanyl, which include but are not limited to addiction, constipation, sedation, and apnea. Animal studies indicate the importance of taking the pH value of the chemical environment of MOR into account when designing new drugs. Hydrogen bonds (HBs) play a crucial role in stabilizing protein secondary structure and molecular interaction, such as ligand-protein interaction. These bonds may depend on the pH value of the chemical environment. For the MOR, antagonist naloxone and agonist [D-Ala2,N-Me-Phe4,Gly5-ol]-enkephalin (DAMGO) form HBs with ionizable residue HIS 297 at physiological pH to modulate signaling. However, such interactions were markedly reduced at acidic pH. Although fentanyl-induced signaling is also diminished at acidic pH, HBs with HIS 297 residue are not observed at either acidic or physiological pH for this strong agonist of the MOR. Molecular dynamics (MD) simulations can provide greater insight into the interaction between the ligand of interest and the HIS 297 residue. Amino acid protonation states are adjusted to the model difference in system acidity. Unbiased and unrestrained MD simulations were performed, with the ligand in the proximity of the HIS 297 residue. Ligand-receptor complexes were embedded in 1-palmitoyl-2-oleoyl-sn glycero-3-phosphatidylcholine (POPC) bilayer to mimic the membrane environment. The occurrence of HBs between the different ligands and the HIS 297 residue of MOR at acidic and physiological pH values were tracked across the various simulation trajectories. No HB formation was observed between fentanyl and HIS 297 residue at either acidic or physiological pH. Naloxone formed some HBs with HIS 297 at pH 5, but no such HBs were noted at pH 7. Interestingly, DAMGO displayed an opposite yet more pronounced HB formation trend compared to naloxone. Whereas a marginal number of HBs could be observed at even pH 5, HBs with HIS 297 were more stable and widely present at pH 7. The HB formation plays no and marginal role in the interaction of fentanyl and naloxone, respectively, with the HIS 297 residue of MOR. However, HBs play a significant role in the DAMGO and HIS 297 interaction. Post DAMGO administration, these HBs might be crucial for the remediation of opioid tolerance and restoration of opioid sensitivity. Although experimental studies concur with our observations regarding the influence of HB formation on the fentanyl and DAMGO interaction with HIS 297, the same could not be conclusively stated for naloxone. Therefore, some other supplementary interactions might be responsible for the modulation of the MOR activity by naloxone binding at pH 7 but not at pH 5. Further elucidation of the mechanism of naloxone action on the MOR could assist in the formulation of cost-effective naloxone-based treatment of opioid overdose or opioid-induced side effects.

Keywords: effect of system acidity, hydrogen bond formation, opioid action, receptor activation

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Authors: V. Prodocimo, A. Malucelli, S. Reinehr

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Organizations, driven by business digitization, have in software the main core of value generation and the main channel of communication with their clients. The software, as well as responding to momentary market needs, spans an extensive product family, ranging from mobile applications to multilateral platforms. Thus, the software specification needs to represent solutions focused on consumer problems and market needs. However, requirements engineering, whose approach is strongly linked to technology, becomes deficient and ineffective when the problem is not well defined or when looking for an innovative solution, thus needing a complementary approach. Research has cited the combination of design thinking and requirements engineering, many correlating design thinking as a support technique for the elicitation step, however, little is known about the real benefits and challenges that this combination can bring. From the point of view of the development process, there is little empirical evidence of how Design Thinking interactions with requirements engineering occur. Given this scenario, this paper aims to understand how design thinking practices are applied in each of the requirements engineering stages in software projects. To elucidate these interactions, a qualitative and exploratory research was carried out through the application of the case study method in IT organizations in Brazil that work in the development of software projects. The results indicate that design thinking has aided requirements engineering, both in projects that adopt agile methods and those that adopt the waterfall process, bringing a complementary thought that seeks to build the best software solution design for business problems. It was also possible to conclude that organizations choose to use design thinking not based on a specific software family (e.g. mobile or desktop applications), but given the characteristics of the software projects, such as: vague nature of the problem, complex problems and/or need for innovative solutions.

Keywords: software engineering, requirements engineering, design thinking, innovative solutions

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Authors: Pramoda Karunarathna, Hemamalie Gunatilaka

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This study is based on experiences of Sri Lankan lesbian and gay workers’ career in the corporate sector, which include both manufacturing and service sectors. The study has started with the intention of shedding light on a grey area to observe the negative effects on lesbian and gay workers and their experiences while they are employed in the Sri Lankan corporate sector. In order to understand the experiences of lesbian and gay workers while they are at work within the corporate sector, the study seeks to address four questions. First research question is about the challenges faced by lesbian and gay workers while they are at work, and the second research question looks at their career patterns. Third research question seeks to address the behavior at work, and the fourth research question looks at the influence of class, religion, and cultural aspects on the career of lesbian and gay workers. Methodologically, the research was based on semi-structured interviews with nine participants (five gay men and four lesbian women) having work experience in the corporate sector and residing in Colombo, the capital city of Sri Lanka. The research found that the participants have gone through the process of developing sexual identity; gay men possess more feminine characteristics, while lesbian women possess more masculine characteristics. Further, their identity gets revealed in different ways, such as through the curriculum vitae, at the interviews, through the attire and behavior, and with the use of social media. The study also found that lesbian and gay workers experience discrimination due to violation of hierarchical power difference by other employees and marginalization, verbal and nonverbal abuse by other men at work are common experiences. Another finding is that lesbian and gay workers adopt strategies for survival at work, and they prefer the NGO sector to the corporate sector. In contrast, even within the corporate sector, advertising is preferred by lesbian and gay workers. Some of the Sri Lankan corporate sector organizations, especially multinational organizations, have initiated diversity training, and it might lead to making these organisations lesbian and gay-friendly workplaces in the future. It is also found that nearly 44 percent of the participants do not have a religion, and it is due to the rejection of deviant behaviours by most of the religions. In conclusion, lesbian and gay workers experience discrimination at work in the Sri Lankan corporate sector with an exception to the companies relating to advertising and non-governmental organisations is the sector that these workers prefer the most.

Keywords: lesbian workers, gay workers, Sri Lankan corporate sector, discrimination

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Authors: Sabrina Barsky, Ashley Monks

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In humans, exercise improves symptoms of various pathological states, although exercise adaptations seem to differ in response to sex. Skeletal muscle anabolism is thought to be regulated by androgen receptor (AR) through poorly specified mechanisms. Interactions of AR and exercise on muscle phenotype remain inconclusive in males, and undetermined in females. We hypothesized that sex differences in exercise adaptations are regulated by the androgenic system and the type of exercise performed. Here we examined interactions between a muscle-specific AR overexpression transgene (HSA-AR) and forced aerobic exercise paradigm on muscle and adipose exercise adaptation in male and female rats. We used dual-energy X-ray absorptiometry (DXA) to examine body composition adaptations post 9-week exercise protocol. We replicated the effects of HSA-AR on body composition, with males only having increased % lean mass and reduced % fat mass (P<0.05). Aerobic exercise improved lean body phenotype significantly, with lesser indices of total and % fat mass (P<0.01) in both sexes. Sex-specific effects of exercise included decreased total body mass (P<0.01) in males and increased lean mass % (P<0.001) in females. Surprisingly, neither AR manipulation nor exercise affected bone parameters in either sex. This varied response in total mass and lean mass according to exercise presents a sexually dimorphic response to exercise. Neither sex showed an interaction between HSA-AR and forced aerobic exercise on body composition. Future work is proposed to examine the effects of exercise type (aerobic versus resistance) and the role of gonadal androgens in sexually dimorphic exercise-mediated mitochondrial adaptations. This work implicates the development of sex-specific exercise therapies.

Keywords: androgen receptor, forced exercise, muscle physiology, sexual dimorphism

Procedia PDF Downloads 96

Authors: Amir Zeb, Shailima Rampogu, Minky Son, Ayoung Baek, Sang H. Yoon, Keun W. Lee

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Neurotoxic insults activate calpain, which in turn produces truncated p25 from p35. p25 forms hyperactivated Cdk5/p25 complex, and thereby induces severe neuropathological aberrations including hyperphosphorylated tau, neuroinflammation, apoptosis, and neuronal death. Inhibition of Cdk5/p25 complex alleviates aberrant phosphorylation of tau to mitigate AD pathology. PHA-793887 and Roscovitine have been investigated as selective inhibitors of Cdk5/p25 with IC50 values 5nM and 160nM, respectively, but their mechanistic studies remain unknown. Herein, computational simulations have explored the binding mode and interaction mechanism of PHA-793887 and Roscovitine with Cdk5/p25. Docking results suggested that PHA-793887 and Rsocovitine have occupied the ATP-binding site of Cdk5 and obtained highest docking (GOLD) score of 66.54 and 84.03, respectively. Furthermore, molecular dynamics (MD) simulation demonstrated that PHA-793887 and Roscovitine established stable RMSD of 1.09 Å and 1.48 Å with Cdk5/p25, respectively. Profiling of polar interactions suggested that each inhibitor formed hydrogen bonds (H-bond) with catalytic residues of Cdk5 and could remain stable throughout the molecular dynamics simulation. Additionally, binding free energy calculation by molecular mechanics/Poisson–Boltzmann surface area (MM/PBSA) suggested that PHA-793887 and Roscovitine had lowest binding free energies of -150.05 kJ/mol and -113.14 kJ/mol, respectively with Cdk5/p25. Free energy decomposition demonstrated that polar energy by H-bond between the Glu81 of Cdk5 and PHA-793887 is the essential factor to make PHA-793887 highly selective towards Cdk5/p25. Overall, this study provided substantial evidences to explore mechanistic interactions of the selective inhibitors of Cdk5/p25 and could be used as fundamental considerations in the development of structure-based selective inhibitors of Cdk5/p25.

Keywords: Cdk5/p25 inhibition, molecular modeling of Cdk5/p25, PHA-793887 and roscovitine, selective inhibition of Cdk5/p25

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Authors: Maria Fontenele, Claude-Gilles Dussap, Vincent Dumouilla, Baptiste Boit

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Roquette Frères is a producer of plant-based ingredients that employs many processes to extract relevant molecules and often transforms them through chemical and physical processes to create desired ingredients with specific functionalities. In this context, Roquette encounters numerous multi-component complex systems in their processes, including fibers, proteins, and carbohydrates, in an aqueous environment. To develop, control, and optimize both new and old processes, Roquette aims to develop new in silico tools. Currently, Roquette uses process modelling tools which include specific thermodynamic models and is willing to develop computational methodologies such as molecular dynamics simulations to gain insights into the complex interactions in such complex media, and especially hydrogen bonding interactions. The issue at hand concerns aqueous mixtures of polyols with high dry matter content. The polyols mannitol and sorbitol molecules are diastereoisomers that have nearly identical chemical structures but very different physicochemical properties: for example, the solubility of sorbitol in water is 2.5 kg/kg of water, while mannitol has a solubility of 0.25 kg/kg of water at 25°C. Therefore, predicting liquid-solid equilibrium properties in this case requires sophisticated solution models that cannot be based solely on chemical group contributions, knowing that for mannitol and sorbitol, the chemical constitutive groups are the same. Recognizing the significance of solvation phenomena in polyols, the GePEB (Chemical Engineering, Applied Thermodynamics, and Biosystems) team at Institut Pascal has developed the COSMO-UCA model, which has the structural advantage of using quantum mechanics tools to predict formation and phase equilibrium properties. In this work, we use molecular dynamics simulations to elucidate the behavior of polyols in aqueous solution. Specifically, we employ simulations to compute essential metrics such as radial distribution functions and hydrogen bond autocorrelation functions. Our findings illuminate a fundamental contrast: sorbitol and mannitol exhibit disparate hydrogen bond lifetimes within aqueous environments. This observation serves as a cornerstone in elucidating the divergent physicochemical properties inherent to each compound, shedding light on the nuanced interplay between their molecular structures and water interactions. We also present a methodology to predict the physicochemical properties of complex solutions, taking as sole input the three-dimensional structure of the molecules in the medium. Finally, by developing knowledge models, we represent some physicochemical properties of aqueous solutions of sorbitol and mannitol.

Keywords: COSMO models, hydrogen bond, molecular dynamics, thermodynamics

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Authors: Peter Carter

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Comprehensive climate change indicators and trends inform the state of the climate (system) with respect to present and future climate change scenarios and the urgency of mitigation and adaptation. With data records now going back for many decades, indicator trends can complement model projections. They are provided as datasets by several climate monitoring centers, reviewed by state of the climate reports, and documented by the IPCC assessments. Up-to-date indicators are provided here. Rates of change are instructive, as are extremes. The indicators include greenhouse gas (GHG) emissions (natural and synthetic), cumulative CO2 emissions, atmospheric GHG concentrations (including CO2 equivalent), stratospheric ozone, surface ozone, radiative forcing, global average temperature increase, land temperature increase, zonal temperature increases, carbon sinks, soil moisture, sea surface temperature, ocean heat content, ocean acidification, ocean oxygen, glacier mass, Arctic temperature, Arctic sea ice (extent and volume), northern hemisphere snow cover, permafrost indices, Arctic GHG emissions, ice sheet mass, sea level rise, and stratospheric and surface ozone. Global warming is not the most reliable single metric for the climate state. Radiative forcing, atmospheric CO2 equivalent, and ocean heat content are more reliable. Global warming does not provide future commitment, whereas atmospheric CO2 equivalent does. Cumulative carbon is used for estimating carbon budgets. The forcing of aerosols is briefly addressed. Indicator interactions are included. In particular, indicators can provide insight into several crucial global warming amplifying feedback loops, which are explained. All indicators are increasing (adversely), most as fast as ever and some faster. One particularly pressing indicator is rapidly increasing global atmospheric methane. In this respect, methane emissions and sources are covered in more detail. In their application, indicators used in assessing safe planetary boundaries are included. Indicators are considered with respect to recent published papers on possible catastrophic climate change and climate system tipping thresholds. They are climate-change-policy relevant. In particular, relevant policies include the 2015 Paris Agreement on “holding the increase in the global average temperature to well below 2°C above pre-industrial levels and pursuing efforts to limit the temperature increase to 1.5°C above pre-industrial levels” and the 1992 UN Framework Convention on Climate change, which has “stabilization of greenhouse gas concentrations in the atmosphere at a level that would prevent dangerous anthropogenic interference with the climate system.”

Keywords: climate change, climate change indicators, climate change trends, climate system change interactions

Procedia PDF Downloads 77

Authors: Taher Abofol, Yaakov Kareev, Judith Avrahami, Peter M. Todd

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Are children sensitive to their relative strength in competitions against others? Performance on tasks that require cooperation or coordination (e.g. the Ultimatum Game) indicates that early precursors of adult-like notions of fairness and reciprocity, as well as altruistic behavior, are evident at an early age. However, not much is known regarding developmental changes in interactive decision-making, especially in competitive interactions. Thus, it is important to study the developmental aspects of strategic behavior in these situations. The present research focused on cognitive-developmental changes in a competitive interaction. Specifically, it aimed at revealing how children engage in strategic interactions that involve the allocation of limited resources over a number of fields of competition, by manipulating relative strength. Relative strength refers to situations in which player strength changes midway through the game: the stronger player becomes the weaker one, while the weaker player becomes the stronger one. An experiment was conducted to find out if the behavior of children of different age groups differs in the following three aspects: 1. Perception of relative strength. 2. Ability to learn while gaining experience. 3. Ability to adapt to change in relative strength. The task was composed of a resource allocation game. After the players allocated their resources (privately and simultaneously), a competition field was randomly chosen for each player. The player who allocated more resources to the field chosen was declared the winner of that round. The resources available to the two competitors were unequal (or equal, for control). The theoretical solution for this game is that the weaker player should give up on a certain number of fields, depending on the stronger opponent’s relative strength, in order to be able to compete with the opponent on equal footing in the remaining fields. Participants were of three age groups, first-graders (N = 36, mean age = 6), fourth-graders (N = 36, mean age = 10), and eleventh-graders (N = 72, mean age = 16). The games took place between players of the same age and lasted for 16 rounds. There were two experimental conditions – a control condition, in which players were of equal strength, and an experimental condition, in which players differed in strength. In the experimental condition, players' strength was changed midway through the session. Results indicated that players in all age groups were sensitive to their relative strength, and played in line with the theoretical solution: the weaker players gave up on more fields than the stronger ones. This understanding, as well as the consequent difference in allocation between weak and strong players, was more pronounced among older participants. Experience led only to minimal behavioral change. Finally, the children from the two older groups, particularly the eleventh graders adapted quickly to the midway switch in relative strength. In contrast, the first-graders hardly changed their behavior with the change in their relative strength, indicating a limited ability to adapt. These findings highlight young children’s ability to consider their relative strength in strategic interactions and its boundaries.

Keywords: children, competition, decision making, developmental changes, strategic behavior

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Authors: Gesti Prastiti, Maylina Adani, Yuyun darma A. N., M. Khilmi F., Yunita Wahyu Pratiwi

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Combination therapy may allow interaction on two drugs or more that can give adverse effects on patients. Simvastatin is a drug of antihyperlipidemia it can interact with drugs which work on cytochrome P450 CYP3A4 because it can interfere the performance of simvastatin. Flavonoid found in plants can inhibit the cytochrome P450 CYP3A4 if taken with simvastatin and can increase simvastatin levels in the body and increases the potential side effects of simvastatin such as myopati and rhabdomyolysis. Green tea leaves and mint are herbal medicine which has the effect of antihiperlipidemia. This study aims to determine the potential interaction of simvastatin with herbal drinks (green tea leaves and mint). This research method are experimental post-test only control design. Test subjects were divided into 5 groups: normal group, negative control group, simvastatin group, a combination of green tea group and the combination group mint leaves. The study was conducted over 32 days and total cholesterol levels were analyzed by enzymatic colorimetric test method. Results of this study is the obtainment of average value of total cholesterol in each group, the normal group (65.92 mg/dL), the negative control group the average total cholesterol test in the normal group was (69.86 mg/dL), simvastatin group (58.96 mg/dL), the combination of green tea group (58.96 mg/dL), and the combination of mint leaves (63.68 mg/dL). The conclusion is between simvastatin combination therapy with herbal drinks have the potential for pharmacodynamic interactions with a synergistic effect, antagonist, and a powerful additive, so the combination therapy are no more effective than a single administration of simvastatin therapy.

Keywords: hyperlipidemia, simvastatin, herbal drinks, green tea leaves, mint leaves, drug interactions

Procedia PDF Downloads 368

Authors: Gail Joseph

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In the United States, to advance the quality and education requirements of PreK teachers, there are concerns regarding barriers for existing early childhood educators to access formal degrees and ongoing professional development. Barriers exist related to affordability and access. Affordability is a key factor that impacts teachers access to degree programs. The lack of financial resources makes it difficult for many qualified candidates to begin, and complete, degree programs. Even if funding was not an issue, accessibility remains a pressing issue in higher education. Some common barriers include geography, long work hours, lack of professional community, childcare, and clear articulation agreements. Greater flexibility is needed to allow all early childhood professionals to pursue college coursework that takes into consideration the many competing demands on their schedules. For these busy professionals, it is particularly important that professional development opportunities are available “on demand” and are seen as relevant to their work. Courses that are available during non-traditional hours make attendance more accessible, and professional development that is relevant to what they need to know and be able to do to be effective in their current positions increase access to and the impact of ongoing professional education. EarlyEdU at the University of Washington provides institutes of higher education and state professional development systems with free comprehensive, competency based college courses based on the latest science of how to optimize child learning and outcomes across developmental domains. The coursework embeds an intentional teaching framework which requires teachers to know what to do in the moment, see effective teaching in themselves and others, enact these practices in the classroom, reflect on what works and what does not, and improve with thoughtful practices. Reinforcing the Intentional Teaching Framework in EarlyEdU courses is the Coaching Companion, an open source, web-based video annotation learning tool that supports coaching in higher education by enabling students to view and refine their teaching practices. The tool is integrated throughout EarlyEdU courses. With the Coaching Companion, students see upload teaching interactions on video and then reflect on the degree to which they incorporate evidence-based practices. Coaching Companion eliminates the traditional separation of theory and practice in college-based teacher preparation. Together, the Intentional Teaching Framework and the Coaching Companion transform the course instructor into a job-embedded coach. The instructor watches student interactions with children on video using the Coaching Companion and looks specifically for interactions defined in course assignments, readings, and lectures. Based on these observations, the instructor offers feedback and proposes next steps. Developed on federal and philanthropic funds, all EarlyEdU courses and the Coaching Companion are available for free to 2= and 4-year colleges and universities with early childhood degrees, as well as to state early learning and education departments to increase access to high quality professional development. We studied the impact of the Coaching Companion in two courses and demonstrated a significant increase in the quality of teacher-child interactions as measured by the PreK CLASS quality teaching assessment. Implications are discussed related to policy and practice.

Keywords: education technology, distance education, early childhood education, professional development

Procedia PDF Downloads 100

Authors: Sarah Almuhayya, Andrew Mcbain, Gavin Humphreys

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Background. The microbiome of the upper respiratory tract (URT) has received less research attention than other body sites. This study aims to investigate the microbial ecology of the human URT with a focus on the antagonism between the corynebacteria and staphylococci. Methods. Mucosal swabs were collected from the anterior nares and nasal turbinates of 20 healthy adult subjects. Genomic DNA amplification targeting the (V4) of the 16Sr RNA gene was conducted and analyzed using QIIME. Nasal swab isolates were cultured and identified using near full-length sequencing of the 16S rRNA gene. Isolates identified as corynebacteria or staphylococci were typed using (rep-PCR). Antagonism was determined using an agar-based inhibition assay. Results. Four major bacterial phyla (Actinobacteria, Bacteroidetes, Firmicutes, and Proteobacteria) were identified from all volunteers. The typing of cultured staphylococci and corynebacteria suggested that intra-individual strain diversity was limited. Analysis of generated nasal microbiota profiles suggested an inverse correlation in terms of relative abundance between staphylococci and corynebacteria. Despite the apparent antagonism between these genera, it was limited when investigated on agar. Of 1000 pairwise interactions, observable zones of inhibition were only reported between a single strain of C.pseudodiphtheriticum and S.aureus. Imaging under EM revealed this effect to be bactericidal with clear lytic effects on staphylococcal cell morphology. Conclusion. Nasal microbiota is complex, but culturable staphylococci and corynebacteria were limited in terms of clone type. Analysis of generated nasal microbiota profiles suggested an inverse correlation in terms of relative abundance between these genera suggesting an antagonism or competition between these taxonomic groups.

Keywords: nasal, microbiota, S.aureus, microbioal interaction

Procedia PDF Downloads 74

Authors: N. V. Klassen, A. A. Vasin, A. M. Likhter, K. A. Voronin, A. V. Mariasevskaya, I. M. Shmit’ko

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Regular patterning in mixtures of bio-polymers (chitosan and collagen) and nanoparticles in water suspensions has been found by means of optical microscopy. The patterning was created either by external electrical field of moderate amplitude (200–1000 v/cm) or spontaneously. Simultaneously with the patterning pushing out of water drops mixed with nanoparticles to the external regions was observed. These phenomena are explained by interactions of charged bio-polymers and nanoparticles with external and internal electrical fields as well as with the regions of decreased dielectrical permittivity surrounding nano-objects in water which possesses anomalously high dielectrical permittivity. Electrical charges of opposite signs of the nano-objects induce their mutual attraction whereas dipole moments created around these nano-objects by the electrical fields are pushing these particles to the regions with lower fields. Due to this reason, non-homogeneities of dielectrical permittivity around nano-objects immersed into water suspension induces mutual repulsion of the objects. This spatial decrease of this repulsion with the inter-particle distances is more sharp than that of the Coulomb attraction. So, at longer distances, the attractions are stronger whereas at shorter distances the repulsion prevails. At a certain distance these two forces compensate each other creating the equilibrium state of the mixture of nano-objects with opposite charges. When the groups of positive and negative nano-objects consist from identical particles, quasi-periodical pattern of the suspension is observed like mesoscopic two-dimensional super-crystal. These results can clarify the mechanisms of healing of internal organs with direct or alternative electrical fields.

Keywords: bio-polymers, chitosan, collagen, nanoparticles, Coulomb attraction, polarization repulsion, periodical patterning, electrical low frequency resonances

Procedia PDF Downloads 421

Authors: Ankita Jadon, Sidi Souvi, Nathalie Girault, Denis Petitprez

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The interaction of fission products (FP) with sodium carbonate (Na₂CO₃) aerosols is of a high safety concern because of their potential role in the radiological source term mitigation by FP trapping. In a sodium-cooled fast nuclear reactor (SFR) experiencing a severe accident, sodium (Na) aerosols can be formed after the ejection of the liquid Na coolant inside the containment. The surface interactions between these aerosols and different FP species have been investigated using ab-initio, density functional theory (DFT) calculations using Vienna ab-initio simulation package (VASP). In addition, an improved thermodynamic model has been proposed to treat DFT-VASP calculated energies to extrapolate them to temperatures and pressures of interest in our study. A combined experimental and theoretical chemistry study has been carried out to have both atomistic and macroscopic understanding of the chemical processes; the theoretical chemistry part of this approach is presented in this paper. The Perdew, Burke, and Ernzerhof functional were applied in combination with Grimme’s van der Waals correction to compute exchange-correlational energy at 0 K. Seven different surface cleavages were studied of Ƴ-Na₂CO₃ phase (stable at 603.15 K), it was found that for defect-free surfaces, the (001) facet is the most stable. Furthermore, calculations were performed to study surface defects and reconstructions on the ideal surface. All the studied surface defects were found to be less stable than the ideal surface. More than one adsorbate-ligand configurations were found to be stable confirming that FP vapors could be trapped on various adsorption sites. The calculated adsorption energies (Eads, eV) for the three most stable adsorption sites for I₂ are -1.33, -1.088, and -1.085. Moreover, the adsorption of the first molecule of I₂ changes the surface in a way which would favor stronger adsorption of a second molecule of I2 (Eads, eV = -1.261). For HI adsorption, the most favored reactions have the following Eads (eV) -1.982, -1.790, -1.683 implying that HI would be more reactive than I₂. In addition to FP species, adsorption of H₂O was also studied as the hydrated surface can have different reactivity than the bare surface. One thermodynamically favored site for H₂O adsorption was found with an Eads, eV of -0.754. Finally, the calculations of hydrated surfaces of Na₂CO₃ show that a layer of water adsorbed on the surface significantly reduces its affinity for iodine (Eads, eV = -1.066). According to the thermodynamic model built, the required partial pressure at 373 K to have adsorption of the first layer of iodine is 4.57×10⁻⁴ bar. The second layer will be adsorbed at partial pressures higher than 8.56×10⁻⁶ bar; a layer of water on the surface will increase these pressure almost ten folds to 3.71×10⁻³ bar. The surface interacts with elemental Cs with an Eads (eV) of -1.60, while interacts even strongly with CsI with an Eads (eV) of -2.39. More results on the interactions between Na₂CO₃ (001) and cesium-based FP will also be presented in this paper.

Keywords: iodine uptake, sodium carbonate surface, sodium-cooled fast nuclear reactor, DFT calculations, fission products

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Authors: Dafna Knani, Sarit S. Sivan

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Aggrecan, one of the main components of the intervertebral disc (IVD), belongs to the family of proteoglycans (PGs) that are composed of glycosaminoglycan (GAG) chains covalently attached to a core protein. Its primary function is to maintain tissue hydration and hence disc height under the high loads imposed by muscle activity and body weight. Significant PG loss is one of the first indications of disc degeneration. A possible solution to recover disc functions is by injecting a synthetic hydrogel into the joint cavity, hence mimicking the role of PGs. One of the hydrogels proposed is GAG-analogues, based on sulfate-containing polymers, which are responsible for hydration in disc tissue. In the present work, we used molecular dynamics (MD) to study the effect of the hydrogel crosslinking (type and degree) on the swelling behavior of the suggested GAG-analogue biomimetics by calculation of cohesive energy density (CED), solubility parameter, enthalpy of mixing (ΔEmix) and the interactions between the molecules at the pure form and as a mixture with water. The simulation results showed that hydrophobicity plays an important role in the swelling of the hydrogel, as indicated by the linear correlation observed between solubility parameter values of the copolymers and crosslinker weight ratio (w/w); this correlation was found useful in predicting the amount of PEGDA needed for the desirable hydration behavior of (CS)₄-peptide. Enthalpy of mixing calculations showed that all the GAG analogs, (CS)₄ and (CS)₄-peptide are water-soluble; radial distribution function analysis revealed that they form interactions with water molecules, which is important for the hydration process. To conclude, our simulation results, beyond supporting the experimental data, can be used as a useful predictive tool in the future development of biomaterials, such as disc replacement.

Keywords: molecular dynamics, proteoglycans, enthalpy of mixing, swelling

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Authors: Sarah Gaßmeyer, Nadine Hülsemann, Raphael Stoll, Kenji Miyamoto, Robert Kourist

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Enzymatic racemization allows the smooth interconversion of stereocenters under very mild reaction conditions. Racemases find frequent applications in deracemization and dynamic kinetic resolutions. Arylmalonate decarboxylase (AMDase) from Bordetella Bronchiseptica has high structural similarity to amino acid racemases. These cofactor-free racemases are able to break chemically strong CH-bonds under mild conditions. The racemase-like catalytic machinery of mutant G74C conveys it a unique activity in the racemisation of pharmacologically relevant derivates of 2-phenylpropionic acid (profenes), which makes AMDase G74C an interesting object for the mechanistic investigation of cofactor-independent racemases. Structure-guided protein engineering achieved a variant of this unique racemase with 40-fold increased activity in the racemisation of several arylaliphatic carboxylic acids. By saturation–transfer–difference NMR spectroscopy (STD-NMR), substrate binding during catalysis was investigated. All atoms of the substrate showed interactions with the enzyme. STD-NMR measurements revealed distinct nuclear Overhauser effects in experiments with and without molecular conversion. The spectroscopic analysis led to the identification of several amino acid residues whose variation increased the activity of G74C. While single-amino acid exchanges increased the activity moderately, structure-guided saturation mutagenesis yielded a quadruple mutant with a 40 times higher reaction rate. This study presents STD-NMR as versatile tool for the analysis of enzyme-substrate interactions in catalytically competent systems and for the guidance of protein engineering.

Keywords: racemase, rational protein design, STD-NMR, structure guided saturation mutagenesis

Procedia PDF Downloads 280