Search results for: enhanced ideal gas molecular movement (EIGMM)

Authors: Akshata S. Malani, Anagha D. Chaudhari, Rajeshkumar U. Sambhe

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Nanotechnology in pristine sense refers to building of structures at atomic and molecular scale. Meticulously nanotechnology encompasses the nanomaterials with atleast one dimension size ranging from 1 to 100 nanometres.Unlike the literal meaning of its name, nanotechnology is a massive concept beyond imagination. This paper predominantly deals with relevance of nanotechnology in automotive industries. New generation of automotives looks at nanotechnology as an emerging trend of manufacturing revolution. Intricate shapes can be made out of fairly inexpensive raw materials instead of conventional fabrication process. Though the current era have enough technology to face competition, nanotechnology can give futuristic implications to pick up the modern pace. Nanotechnology intends to bridge the gap between automotives with superior technical performance and their cost fluctuation. Preliminarily, it is an area of great scientific interest and a major shaper of many new technologies. Nanotechnology can be an ideal building block for automotive industries, under constant evolution offering a very wide scope of activity. It possesses huge potential and is still in the embryonic form of research and development.

Keywords: nanotechnology, nanomaterials, manufacturing, automotive industry

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Authors: Jayshree Patnaik, Bhaskar Bhowmick

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The economic growth of any nation is steered and dependent on innovation in technology. It can be preferably argued that technology has enhanced the quality of life. Technology is linked both with an economic and a social structure. But there are some parts of the world or communities which are yet to reap the benefits of technological innovation. Business and organizations are now well equipped with cutting-edge innovations that improve the firm performance and provide them with a competitive edge, but rarely does it have a positive impact on any community which is weak and marginalized. In recent times, it is observed that communities are actively handling social or ecological issues with the help of indigenous technologies. Thus, "Appropriate Technology" comes into the discussion, which is quite prevalent in the rural third world. Appropriate technology grew as a movement in the mid-1970s during the energy crisis, but it lost its stance in the following years when people started it to describe it as an inferior technology or dead technology. Basically, there is no such technology which is inferior or sophisticated for a particular region. The relevance of appropriate technology lies in penetrating technology into a larger and weaker section of community where the “Bottom of the pyramid” can pay for technology if they find the price is affordable. This is a theoretical paper which primarily revolves around how appropriate technology has faded and again evolved in both developed and developing countries. The paper will try to focus on the various concepts, history and challenges faced by the appropriate technology over the years. Appropriate technology follows a documented approach but lags in overall design and diffusion. Diffusion of technology into the poorer sections of community remains unanswered until the present time. Appropriate technology is multi-disciplinary in nature; therefore, this openness allows having a varied working model for different problems. Appropriate technology is a friendly technology that seeks to improve the lives of people in a constraint environment by providing an affordable and sustainable solution. Appropriate technology needs to be defined in the era of modern technological advancement for sustainability.

Keywords: appropriate technology, community, developing country, sustainability

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Authors: Wonil Nam, Xiang Ren, Inyoung Kim, Masoud Agah, Wei Zhou

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Despite its ultrasensitive detection capability, surface-enhanced Raman spectroscopy (SERS) faces challenges as a quantitative biochemical analysis tool due to the significant dependence of local field intensity in hotspots on nanoscale geometric variations of plasmonic nanostructures. Therefore, despite enormous progress in plasmonic nanoengineering of high-performance SERS devices, it is still challenging to quantitatively correlate the measured SERS signals with the actual molecule concentrations at hotspots. A significant effort has been devoted to developing SERS calibration methods by introducing internal standards. It has been achieved by placing Raman tags at plasmonic hotspots. Raman tags undergo similar SERS enhancement at the same hotspots, and ratiometric SERS signals for analytes of interest can be generated with reduced dependence on geometrical variations. However, using Raman tags still faces challenges for real-world applications, including spatial competition between the analyte and tags in hotspots, spectral interference, laser-induced degradation/desorption due to plasmon-enhanced photochemical/photothermal effects. We show that electronic Raman scattering (ERS) signals from metallic nanostructures at hotspots can serve as the internal calibration standard to enable quantitative SERS analysis and improve biostatistical analysis. We perform SERS with Au-SiO₂ multilayered metal-insulator-metal nano laminated plasmonic nanostructures. Since the ERS signal is proportional to the volume density of electron-hole occupation in hotspots, the ERS signals exponentially increase when the wavenumber is approaching the zero value. By a long-pass filter, generally used in backscattered SERS configurations, to chop the ERS background continuum, we can observe an ERS pseudo-peak, IERS. Both ERS and SERS processes experience the |E|⁴ local enhancements during the excitation and inelastic scattering transitions. We calibrated IMRS of 10 μM Rhodamine 6G in solution by IERS. The results show that ERS calibration generates a new analytical value, ISERS/IERS, insensitive to variations from different hotspots and thus can quantitatively reflect the molecular concentration information. Given the calibration capability of ERS signals, we performed label-free SERS analysis of living biological systems using four different breast normal and cancer cell lines cultured on nano-laminated SERS devices. 2D Raman mapping over 100 μm × 100 μm, containing several cells, was conducted. The SERS spectra were subsequently analyzed by multivariate analysis using partial least square discriminant analysis. Remarkably, after ERS calibration, MCF-10A and MCF-7 cells are further separated while the two triple-negative breast cancer cells (MDA-MB-231 and HCC-1806) are more overlapped, in good agreement with the well-known cancer categorization regarding the degree of malignancy. To assess the strength of ERS calibration, we further carried out a drug efficacy study using MDA-MB-231 and different concentrations of anti-cancer drug paclitaxel (PTX). After ERS calibration, we can more clearly segregate the control/low-dosage groups (0 and 1.5 nM), the middle-dosage group (5 nM), and the group treated with half-maximal inhibitory concentration (IC50, 15 nM). Therefore, we envision that ERS calibrated SERS can find crucial opportunities in label-free molecular profiling of complicated biological systems.

Keywords: cancer cell drug efficacy, plasmonics, surface-enhanced Raman spectroscopy (SERS), SERS calibration

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Authors: Yutong Wan, John N. Wood

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Introduction: SCN9A encoded Nav1.7 is an ideal therapeutic target with minimal side effects for the pharmaceutical industry because SCN9A variants can cause both human gains of function pain-related mutations and loss of function pain-free mutations. This study reviews the clinical effectiveness of existing Nav1.7 inhibitors, which theoretically should be powerful analgesics. Methods: A systematic review is conducted on the effectiveness of current Nav1.7 blockers undergoing clinical trials. Studies were mainly extracted from PubMed, U.S. National Library of Medicine Clinical Trials, World Health Organization International Clinical Trials Registry, ISRCTN registry platform, and Integrated Research Approval System by NHS. Only studies with full text available and those conducted using double-blinded, placebo controlled, and randomised designs and reporting at least one analgesic measurement were included. Results: Overall, 61 trials were screened, and eight studies covering PF 05089771 (Pfizer), TV 45070 (Teva & Xenon), and BIIB074 (Biogen) met the inclusion criteria. Most studies were excluded because results were not published. All three compounds demonstrated insignificant analgesic effects, and the comparison between PF 05089771 and pregabalin/ibuprofen showed that PF 05089771 was a much weaker analgesic. All three drug candidates only have mild side effects, indicating the potentials for further investigation of Nav1.7 antagonists. Discussion: The failure of current Nav1.7 small molecule inhibitors might attribute to ignorance of the key role of endogenous systems in Nav1.7 null mutants, the lack of selectivity and blocking potency, and central impermeability. The synergistic combination of analgesic drugs, a recent UCL patent, combining a small dose of Nav1.7 blockers and opioids or enkephalinase inhibitors dramatically enhanced the analgesic effects. Conclusion: The current clinical testing Nav1.7 blockers are generally disappointing. However, the newer generation of Nav1.7 targeting analgesics has overcome the major constraints of its predecessors.

Keywords: chronic pain, Nav1.7 blockers, SCN9A, systematic review

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Authors: Z. Bayat

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A quantitative structure–property relationship (QSPR) study was performed to develop models those relate the structures of 65 Kovats retention index (RI) of adamantane derivatives. Molecular descriptors derived solely from 3D structures of the molecular compounds. The usefulness of the quantum chemical descriptors, calculated at the level of the DFT theories using 6-311+G** basis set for QSAR study of adamantane derivatives was examined. The use of descriptors calculated only from molecular structure eliminates the need to experimental determination of properties for use in the correlation and allows for the estimation of RI for molecules not yet synthesized. The prediction results are in good agreement with the experimental value. A multi-parametric equation containing maximum Four descriptors at B3LYP/6-31+G** method with good statistical qualities (R2train=0.913, Ftrain=97.67, R2test=0.770, Ftest=3.21, Q2LOO=0.895, R2adj=0.904, Q2LGO=0.844) was obtained by Multiple Linear Regression using stepwise method.

Keywords: DFT, adamantane, QSAR, Kovat

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Authors: Thomas, Daniel Tajo, Kish

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Sight is primarily associated with the function of gathering and processing near and extended spatial information which is largely used to support self-determined interaction with the environment through self-directed movement and navigation. By contrast, hearing is primarily associated with the function of gathering and processing sequential information which may typically be used to support self-determined communication through the self-directed use of music and language. Blindness or the lack of vision is traditionally characterized by a lack of capacity to access spatial information which, in turn, is presumed to result in a lack of capacity for self-determined interaction with the environment due to limitations in self-directed movement and navigation. However, through a specific protocol of FlashSonar education developed by World Access for the Blind, the function of hearing can be expanded in blind people to carry out some of the functions normally associated with sight, that is to access and process near and extended spatial information to construct three-dimensional acoustic images of the environment. This perceptual education protocol results in a significant restoration in blind people of self-determined environmental interaction, movement, and navigational capacities normally attributed to vision - a new way to see. Thus, by expanding the function of hearing to process spatial information to restore self-determined movement, we are not only changing the meaning of blindness, and what it means to be blind, but we are also recasting the meaning of vision and what it is to see.

Keywords: echolocation, changing, sensory, function

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Authors: Sonay Ödemiş

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Movement Staff Notation System (MSNS) is a movement transcription, analyzing method, and it's been constantly improved since it was first developed in 2005. This method is based on human anatomy, is being used and applied in the lessons at The Department of Turkish Folk Dances in Istanbul Technical University, nowadays. In this research, it is aimed to discover, how MSNS can help to participants about learning the basic movements of lower extremity. This experiment has six volunteers who were randomly selected. Each volunteer has been graded for their dance backgrounds and all the volunteers have been studied for six weeks. Each week has included different topic and examples such as contacts on foot, jumps, timing, directions and basic symbols of MSNS. Examples have changed from easy to hard. On conclusion, 6 volunteer subjects were tested in final test. The tests were recorded with the camera. In this presentation, it will be explained and detailed the results of the reading test on MSNS. Some of important video records will be watched and interpreted after the test. As a conclusion, all the scores will be interpreted and assessed from different perspectives.

Keywords: dance notation, Turkish dances, reading test, Education

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Authors: Ali Aqa Mohammad Jawad

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Taking a relational approach, this paper analyzes the causal mechanisms associated with successful mobilization and rapid demobilization of the Enlightening Movement in post-2001 Afghanistan. The movement emerged after the state-owned Da Afghan Bereshna Sherkat (DABS) decided to divert the route for the Turkmenistan-Uzbekistan-Tajikistan-Afghanistan-Pakistan (TUTAP) electricity project. The grid was initially planned to go through the Hazara-inhabited province of Bamiyan, according to Afghanistan’s Power Sector Master Plan. The reroute served as an aide-mémoire of historical subordination to other ethno-religious groups for the Hazara community. It was also perceived as deprivation from post-2001 development projects, financed by international aid. This torched the accumulated grievances, which then gave birth to the Enlightening Movement. The movement had a successful mobilization. However, it demobilized after losing much of its mobilizing capabilities through an amalgamation of external and internal relational factors. The successful mobilization yet rapid demobilization constitutes the puzzle of this paper. From the theoretical perspective, this paper is significant as it establishes the applicability of contentious politics theory to protest mobilizations that occurred in Afghanistan, a context-specific, characterized by ethnic politics. Both primary and secondary data are utilized to address the puzzle. As for the primary resources, media coverage, interviews, reports, public media statements of the movement, involved in contentious performances, and data from Social Networking Services (SNS) are used. The covered period is from 2001-2018. As for the secondary resources, published academic articles and books are used to give a historical account of contentious politics. For data analysis, a qualitative comparative historical method is utilized to uncover the causal mechanisms associated with successful mobilization and rapid demobilization of the Movement. In this pursuit, both mobilization and demobilization are considered as larger political processes that could be decomposed to constituent mechanisms. Enlightening Movement’s framing and campaigns are first studied to uncover the associated mechanisms. Then, to avoid introducing some ad hoc mechanisms, the recurrence of mechanisms is checked against another case. Mechanisms qualify as robust if they are “recurrent” in different episodes of contention. Checking the recurrence of causal mechanisms is vital as past contentious events tend to reinforce future events. The findings of this paper suggest that the public sphere in Afghanistan is drastically different from Western democracies known as the birthplace of social movements. In Western democracies, when institutional politics did not respond, movement organizers occupied the public sphere, undermining the legitimacy of the government. In Afghanistan, the public sphere is ethicized. Considering the inter- and intra-relational dynamics of ethnic groups in Afghanistan, the movement reduced to an erosive inter- and intra-ethnic conflict. This undermined the cohesiveness of the movement, which then kicked-off its demobilization process.

Keywords: enlightening movement, contentious politics, mobilization, demobilization

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Authors: Seyyed Feisal Asbaghian Namin, Reza Pilafkan, Mahmood Kaffash Irzarahimi

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TThis paper considers vibration of single-layered graphene sheets using molecular dynamics (MD) and nonlocal elasticity theory. Based on the MD simulations, Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), an open source software, is used to obtain fundamental frequencies. On the other hand, governing equations are derived using nonlocal elasticity and first order shear deformation theory (FSDT) and solved using generalized differential quadrature method (GDQ). The small-scale effect is applied in governing equations of motion by nonlocal parameter. The effect of different side lengths, boundary conditions and nonlocal parameter are inspected for aforementioned methods. Results are obtained from MD simulations is compared with those of the nonlocal elasticity theory to calculate appropriate values for the nonlocal parameter. The nonlocal parameter value is suggested for graphene sheets with various boundary conditions. Furthermore, it is shown that the nonlocal elasticity approach using classical plate theory (CLPT) assumptions overestimates the natural frequencies.

Keywords: graphene sheets, molecular dynamics simulations, fundamental frequencies, nonlocal elasticity theory, nonlocal parameter

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Authors: M. Rahimnejad, B. Vahidi, B. Ebrahimi Hoseinzadeh, F. Yazdian, P. Motamed Fath, R. Jamjah

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In this study, we developed and simulated nano-drug delivery systems efficacy in compare to free drug prescription. Computational models can be utilized to accelerate experimental steps and control the experiments high cost. Molecular dynamics simulation (MDS), in particular NAMD was utilized to better understand the anti-cancer drug interaction with cell membrane model. Paclitaxel (PTX) and dipalmitoylphosphatidylcholine (DPPC) were selected for the drug molecule and as a natural phospholipid nanocarrier, respectively. This work focused on two important interaction parameters between molecules in terms of center of mass (COM) and van der Waals interaction energy. Furthermore, we compared the simulation results of the PTX interaction with the cell membrane and the interaction of DPPC as a nanocarrier loaded by the drug with the cell membrane. The molecular dynamic analysis resulted in low energy between the nanocarrier and the cell membrane as well as significant decrease of COM amount in the nanocarrier and the cell membrane system during the interaction. Thus, the drug vehicle showed notably better interaction with the cell membrane in compared to free drug interaction with the cell membrane.

Keywords: anti-cancer drug, center of mass, interaction energy, molecular dynamics simulation, nanocarrier

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Authors: Zahra Khan

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Surface-Enhanced Raman Spectroscopy (SERS) has received increased attention in recent years, focusing on biological and medical applications due to its great sensitivity as well as molecular specificity. In the context of biological samples, there are generally two methodologies for SERS based applications: label-free detection and the use of SERS tags. The necessity of tagging can make the process slower and limits the use for real life. Label-free detection offers the advantage that it reports direct spectroscopic evidence associated with the target molecule rather than the label. Reproducible, highly monodisperse gold nanoparticles (Au NPs) were synthesized using a relatively facile seed-mediated growth method. Different capping agents (TRIS, citrate, and CTAB) were used during synthesis, and characterization was performed. They were then mixed with different analyte solutions before drop-casting onto a glass slide prior to Raman measurements to see which NPs displayed the highest SERS activity as well as their stability. A host of different analytes were tested, both non-biomolecules and biomolecules, which were all successfully detected using this method at concentrations as low as 10-3M with salicylic acid reaching a detection limit in the nanomolar range. SERS was also performed on samples with a mixture of analytes present, whereby peaks from both target molecules were distinctly observed. This is a fast and effective rapid way of testing samples and offers potential applications in the biomedical field as a tool for diagnostic and treatment purposes.

Keywords: gold nanoparticles, label free, seed-mediated growth, SERS

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Authors: Irmak Karaduman, Tugba Corlu, Sezin Galioglu, Burcu Akata, M. Ali Yildirim, Aytunç Ateş, Selim Acar

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Breath analysis represents a promising non-invasive, fast and cost-effective alternative to well-established diagnostic and monitoring techniques such as blood analysis, endoscopy, ultrasonic and tomographic monitoring. Portable, non-invasive, and low-cost breath analysis devices are becoming increasingly desirable for monitoring different diseases, especially asthma. Beacuse of this, NO gas sensing at low concentrations has attracted progressive attention for clinical analysis in asthma. Recently, nanomaterials based sensors are considered to be a promising clinical and laboratory diagnostic tool, because its large surface–to–volume ratio, controllable structure, easily tailored chemical and physical properties, which bring high sensitivity, fast dynamic processand even the increasing specificity. Among various nanomaterials, semiconducting metal oxides are extensively studied gas-sensing materials and are potential sensing elements for breathanalyzer due to their high sensitivity, simple design, low cost and good stability.The sensitivities of metal oxide semiconductor gas sensors can be enhanced by adding noble metals. Doping contents, distribution, and size of metallic or metal oxide catalysts are key parameters for enhancing gas selectivity as well as sensitivity. By manufacturing doping MOS structures, it is possible to develop more efficient sensor sensing layers. Zeolites are perhaps the most widely employed group of silicon-based nanoporous solids. Their well-defined pores of sub nanometric size have earned them the name of molecular sieves, meaning that operation in the size exclusion regime is possible by selecting, among over 170 structures available, the zeolite whose pores allow the pass of the desired molecule, while keeping larger molecules outside.In fact it is selective adsorption, rather than molecular sieving, the mechanism that explains most of the successful gas separations achieved with zeolite membranes. In view of their molecular sieving and selective adsorption properties, it is not surprising that zeolites have found use in a number of works dealing with gas sensing devices. In this study, the Cu doped ZnO nanostructure film was produced by SILAR method and investigated the NO gas sensing properties. To obtain the selectivity of the sample, the gases including CO,NH3,H2 and CH4 were detected to compare with NO. The maximum response is obtained at 85 C for 20 ppb NO gas. The sensor shows high response to NO gas. However, acceptable responses are calculated for CO and NH3 gases. Therefore, there are no responses obtain for H2 and CH4 gases. Enhanced to selectivity, Cu doped ZnO nanostructure film was coated with zeolite A thin film. It is found that the sample possess an acceptable response towards NO hardly respond to CO, NH3, H2 and CH4 at room temperature. This difference in the response can be expressed in terms of differences in the molecular structure, the dipole moment, strength of the electrostatic interaction and the dielectric constant. The as-synthesized thin film is considered to be one of the extremely promising candidate materials in electronic nose applications. This work is supported by The Scientific and Technological Research Council of Turkey (TUBİTAK) under Project No, 115M658 and Gazi University Scientific Research Fund under project no 05/2016-21.

Keywords: Cu doped ZnO, electrical characterization, gas sensing, zeolite

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Authors: Priya Sepaha

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Social media has loomed as the most effective tool in recent times to flag the causes, contents, opinions and direction of any social movement and has demonstrated that it will have a far-reaching effect on government as well. This study focuses on India which has emerged as the fastest growing community on social media. Social movement activists, in particular, have extensively utilized the power of digital social media to streamline the effectiveness of social protest on a particular issue through extensive successful mass mobilizations. This research analyses the role and impact of social media as a power to catalyze the social movements in India and further seeks to describe how certain social movements are resisted, subverted, co-opted and/or deployed by social media. The impact assessment study has been made with the help of cases, policies and some social movement which India has witnessed the assertion of numerous social issues perturbing the public which eventually paved the way for remarkable judicial decisions. The paper concludes with the observations that despite its pros and cons, the impacts of social media on the functioning of the Indian Government have demonstrated that it has already become an indispensable tool in the hands of social media-suave Indians who are committed to bring about a desired change.

Keywords: social media, social movements, impact, law, government

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Authors: Yagya Sharma, Basanta K. Rana, Arup K. Das

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Rotary entrainment is a phenomenon in which the interfaces of two immiscible fluids are subjected to external flux in the form of rotation. Present work reports the experimental study on rotary motion of a horizontal cylinder between the interface of air and water to observe the penetration of gas inside the liquid. Experiments have been performed to establish entrainment of air mass in water alongside the cylindrical surface. The movement of tracer and seeded particles have been tracked to calculate the speed and path of the entrained air inside water. Simplified particle image velocimetry technique has been used to trace the movement of particles/tracers at the moment they are injected inside the entrainment zone and suspended beads have been used to replicate the particle movement with respect to time in order to determine the flow dynamics of the fluid along the cylinder. Present paper establishes a thorough experimental analysis of the rotary entrainment phenomenon between air and water keeping in interest the extent to which we can intermix the two and also to study its entrainment trajectories.

Keywords: entrainment, gas-liquid flow, particle image velocimetry, stratified layer mixing

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Authors: Muhammet Baldan, Emel Timuçin

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Generally, absorption and bioavailability increase if solubility increases; therefore, it is crucial to predict them in drug discovery applications. Molecular descriptors and Molecular properties are traditionally used for the prediction of water solubility. There are various key descriptors that are used for this purpose, namely Drogan Descriptors, Morgan Descriptors, Maccs keys, etc., and each has different prediction capabilities with differentiating successes between different data sets. Another source for the prediction of solubility is structural features; they are commonly used for the prediction of solubility. However, there are little to no studies that combine three or more properties or descriptors for prediction to produce a more powerful prediction model. Unlike available models, we used a combination of those features in a random forest machine learning model for improved solubility prediction to better predict and, therefore, contribute to drug discovery systems.

Keywords: solubility, random forest, molecular descriptors, maccs keys

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Authors: Bushra Suhail, Laith Kadim

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The behavior of model piles embedded in a very high expansive soil was investigated, a specially manufactured saturation-drying tank was used to apply three cycles of wetting and drying to the expansive soil surrounding the model straight shaft and under reamed piles, the relative movement of the piles with respect to the soil surface was recorded with time, also the exerted uplift pressure of the piles due to soil swelling was recorded. The behavior of unloaded straight shaft and under reamed piles was investigated. Two design charts were presented for straight shaft and under reamed piles one for the required pile depth for zero upward movement due to soil swelling, the other for the required pile depth to exert zero uplift pressure when the soil swells. Under reamed piles showed a decrease in upward movement of 20% to 40%, and an uplift pressure decrease of 10% to 30%.

Keywords: expansive soil, piles, under reamed, structural and geotechnical engineering

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Authors: Ncoza Dlova, Tivani Mashamba-Thompson

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Garcinia livingstonei (Clusiaceae) extracts, morelloflavone- 7″- sulphate and sargaol were shown to be effective against hyper-pigmentation through inhibition of tyrosinase enzyme, in vitro . The aim of this study is to elucidate the structural mechanism through which morelloflavone- 7″- sulphate and sargaol binds human tyrosinase. Implementing a homology model to construct a tyrosinase model using the crystal structure of a functional unit from Octopus hemocyanin (PDB: 1JS8) as a reference template enabled us to create a human tyrosinase model. Molecular dynamics and binding free energy calculations were optimized to enable molecular dynamics simulation of the copper dependent inhibitors. Results show the importance of the hydrogen bond formation morelloflavone- 7″- sulphate and sargaol between compound and active site residues. Both complexes demonstrated the metallic coordination between compound and arginine residue as well as copper ions within the active site. The comprehensive molecular insight gained from this study should be vital in understanding the binding mechanism morelloflavone- 7″- sulphate and sargaol. Moreover, these results will assist in the design of novel of metal ion dependent enzyme inhibitors as potential anti-hyper-pigmentation disorder therapies.

Keywords: hyper-pigmentation disorders, dyschromia African skin, morelloflavone- 7″- sulphate, sagoal

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Authors: Mouna Baassi, Mohamed Moussaoui, Hatim Soufi, Sanchaita RajkhowaI, Ashwani Sharma, Subrata Sinha, Said Belaaouad

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Human Immunodeficiency Virus type 1 protease (HIV-1 PR) is one of the most challenging targets of antiretroviral therapy used in the treatment of AIDS-infected people. The performance of protease inhibitors (PIs) is limited by the development of protease mutations that can promote resistance to the treatment. The current study was carried out using statistics and bioinformatics tools. A series of thirty-three compounds with known enzymatic inhibitory activities against HIV-1 protease was used in this paper to build a mathematical model relating the structure to the biological activity. These compounds were designed by software; their descriptors were computed using various tools, such as Gaussian, Chem3D, ChemSketch and MarvinSketch. Computational methods generated the best model based on its statistical parameters. The model’s applicability domain (AD) was elaborated. Furthermore, one compound has been proposed as efficient against HIV-1 protease with comparable biological activity to the existing ones; this drug candidate was evaluated using ADMET properties and Lipinski’s rule. Molecular Docking performed on Wild Type and Mutant Type HIV-1 proteases allowed the investigation of the interaction types displayed between the proteases and the ligands, Darunavir (DRV) and the new drug (ND). Molecular dynamics simulation was also used in order to investigate the complexes’ stability, allowing a comparative study of the performance of both ligands (DRV & ND). Our study suggested that the new molecule showed comparable results to that of Darunavir and may be used for further experimental studies. Our study may also be used as a pipeline to search and design new potential inhibitors of HIV-1 proteases.

Keywords: QSAR, ADMET properties, molecular docking, molecular dynamics simulation.

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Authors: Ewelina Nowak, Anna Wisla-Swider, Krzysztof Danel

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Aqueous suspensions of DNA were illuminated with linearly polarized visible light and ultraviolet for 5, 15, 20 and 40 h. In order to check the nature of modification, DNA interactions were characterized by FTIR spectroscopy. For each illuminated sample, weight average molecular weight and hydrodynamic radius were measured by high pressure size exclusion chromatography. Resulting optical changes for illuminated DNA were investigated using UV-Vis spectra and photoluminescent. Optical properties show potential application in sensors based on modified DNA. Then selected DNA-surfactant complexes were illuminated with electromagnetic radiation for 5h. Molecular structure, optical characteristic were examinated for obtained complexes. Illumination led to changes of complexes physicochemical properties as compared with native DNA. Observed changes were induced by rearrangement of the molecular structure of DNA chains.

Keywords: biopolymers, deoxyribonucleic acid, ionic liquids, linearly polarized visible light, ultraviolet

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Authors: Sujith Rajashekar Swamy, Meghana Rajashekara Swamy

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Although T1-weighted gadolinium-enhanced imaging (T1-Gd) has its established clinical role in diagnosing brain lesions of infectious and metastatic origins, the use of post-contrast susceptibility-weighted imaging (SWI) has been understudied. This observational study aims to explore and compare the prominence of brain parenchymal lesions between T1-Gd and SWI-Gd images. A cross-sectional study design was utilized to analyze 58 patients with brain parenchymal lesions using T1-Gd and SWI-Gd scanning techniques. Our results indicated that SWI-Gd enhanced the conspicuity of metastatic as well as infectious brain lesions when compared to T1-Gd. Consequently, it can be used as an adjunct to T1-Gd for post-contrast imaging, thereby avoiding additional contrast administration. Improved conspicuity of brain lesions translates directly to enhanced patient outcomes, and hence SWI-Gd imaging proves useful to meet that endpoint.

Keywords: susceptibility weighted, T1 weighted, brain lesions, gadolinium contrast

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Authors: F. S. Irwansyah, I. Farida, Y. Maulana

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Studying chemistry requires the ability to understand three levels of understanding in the form of macroscopic, submicroscopic and symbolic, but the lack of emphasis on the submicroscopic level leads to the understanding of chemical concepts becoming incomplete, due to the limitations of the tools capable of providing visualization of submicroscopic concepts. The purpose of this study describes the stages of making augmented reality learning media on the concept of molecular geometry and analyze the feasibility test result of augmented reality learning media on the concept of molecular geometry. This research uses Research and Development (R & D) method which produces a product of AR learning media on molecular geometry concept and test the effectiveness of the product. Research stages include concept analysis and learning indicators, design development, validation, feasibility, and limited testing. The stages of validation and limited trial are aimed to get feedback in the form of assessment, suggestion and improvement on learning aspect, material substance aspect, visual communication aspect and software engineering aspects and media feasibility in terms of media creation purpose to be used in learning. The results of the overall feasibility test obtained r-calculation 0,7-0,9 with the interpretation of high feasibility value, whereas the result of limited trial got the percentage of eligibility with the average value equal to 70,83-92,5%. This percentage indicates that AR's learning media product on the concept of molecular geometry, deserves to be used as a learning resource.

Keywords: android, augmented reality, chemical learning, geometry

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Authors: Abdul Majid, Alia Jabeen, Nimra Zulifqar

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The inorganic molecular crystal (IMCs) due to their unusual structure has grabbed a lot of attention due to anisotropy in crystal structure. The IMCs consist of the molecular structures joined together via weak forces. Therefore, a difference between the bonding between the inter-cage and intra-cage interactions exists. To look closely at the bonding and interactions, we investigated interactions between two cages of Sb2O3 structure. The interactions were characterized via Extended Transition State-Natural Orbital for Chemical Valence-method (ETS-NOCV), Natural Bond Orbitals (NBO) and Quantum Theory of Atoms in Molecules (QTAIM). The results revealed strong intra-cage covalent bonding while weak van der Waals (vdWs) interactions along inter-cages exits. This structure cannot be termed as layered material although they have anisotropy in bonding and presence of weak vdWs interactions but its bulk is termed as inorganic layered clusters. This is due to the fact that the free standing sheet/films with these materials are not possible. This type of structures may be the most feasible to be used for the system to deal with high pressures and stress bearing materials.

Keywords: inorganic molecular crystals, density functional theory, cages, interactions

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Authors: Tsu-Hsu Yen

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The interfacial gas adsorption presents a frequent challenge and opportunity for micro-/nano-fluidic operation. In this study, we investigate the wettability, gas accumulation, and nanobubble formation on various homogeneous surface conditions by using MD simulation, including a series of 3D and quasi-2D argon-water-solid systems simulation. To precisely determine the wettability on various substrates, several indicators were calculated. Among these wettability indicators, the water PMF (potential of mean force) has the most correlation tendency with interfacial water molecular orientation than depletion layer width and droplet contact angle. The results reveal that the aggregation of argon molecules on substrates not only depending on the level of hydrophobicity but also determined by the competition between gas-solid and water-solid interaction as well as water molecular structure near the surface. In addition, the surface nanobubble is always observed coexisted with the gas enrichment layer. The water structure adjacent to water-gas and water-solid interfaces also plays an important factor in gas out-flux and gas aggregation, respectively. The quasi-2D simulation shows that only a slight difference in the curved argon-water interface from the plane interface which suggests no noticeable obstructing effect on gas outflux from the gas-water interfacial water networks.

Keywords: gas aggregation, interfacial nanobubble, molecular dynamics simulation, wettability

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Authors: Tamara Grujic, Mirjana Bonkovic

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Measurements and quantitative analysis of kinematic parameters of human hand movements have an important role in different areas such as hand function rehabilitation, modeling of multi-digits robotic hands, and the development of machine-man interfaces. In this paper the assessment and evaluation of the reach-to-grasp movement by using computerized and robot-assisted method is described. Experiment involved the measurements of hand positions of seven healthy subjects during grasping three objects of different shapes and sizes. Results showed that three dominant phases of reach-to-grasp movements could be clearly identified.

Keywords: human hand, kinematics, measurement and analysis, reach-to-grasp movement

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Authors: Amit Chaudhary, B. S. Yadav, P. K. Maurya, A. M., S. Srivastava, S. Singh, A. Mani

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Cold shock protein A (CspA) is major cold inducible protein present in Escherichia coli. The protein is involved in stabilizing secondary structure of RNA by working as chaperone during cold temperature. Two RNA binding motifs play key role in the stabilizing activity. This study aimed to investigate implications of low temperature on structure and RNA binding activity of E. coli CspA. Molecular dynamics simulations were performed to compare the stability of the protein at 37°C and 10 °C. The protein was mutated at RNA binding motifs and docked with RNA to assess the stability of both complexes. Results suggest that CspA as well as CspA-RNA complex is more stable at low temperature. It was also confirmed that RNP1 and RNP2 play key role in RNA binding.

Keywords: CspA, homology modelling, mutation, molecular dynamics simulation

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Authors: Irlana C. do Mar, Thayna A. Ferreira, Dayane S. Rezende, Bruno A. M. Figueira, José M. R. Mercury

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This work presents a low-cost Mn starting material to synthesis manganese oxide octahedral molecular sieve with Mg²⁺ in the tunnel (Mg-OMS-1), based on the Mn residues from Carajás Mineral Province (Amazon, Brazil). After hydrothermal and cation exchange procedures, the Mn residues transformed to a single phase, Mg-OMS-1. The raw material and the synthesis processes were analyzed by means of X-ray diffraction (XRD), Scanning electron microscopy (SEM) and Infrared spectroscopy (FTIR). The tunnel structure was synthesized hydrothermally at 180 °C for three days without impurities. According to the XRD analysis, the formation of crystalline Mg-OMS-1 was identified through reflections at 9.8º, 12º and 18º (2θ), as well as a thermal stability around 300 ºC. The SEM analysis indicated that the final product presents good crystallinity with a homogeneous size. In addition, an intense and diagnostic FTIR band was identified at 515 cm⁻¹ related to the MnO₆ octahedral stretching vibrations.

Keywords: Mn residues , Octahedral Molecular Sieve, Synthesis, Characterization

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Authors: Minjin Kim, Jihwan Kim, Bongsoo Kim, Junho Suh

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We demonstrate nanomechanical resonators constructed with synthetic nanowires (NWs) and study their electro-mechanical properties at millikelvin temperatures. Nanomechanical resonators are fabricated using single-crystalline Au NWs and InAs NWs. The mechanical resonance signals are acquired by either magnetomotive or capacitive detection methods. The Au NWs are synthesized by chemical vapor transport method at 1100 °C, and they exhibit clean surface and single-crystallinity with little defects. Due to pristine surface quality, these Au NW mechanical resonators could provide an ideal model system for studying surface-related effects on the mechanical systems. The InAs NWs are synthesized by molecular beam epitaxy or metal organic chemical vapor deposition method. The InAs NWs show electronic conductance modulation resembling Coulomb blockade, which also manifests in the mechanical resonance signals in the form of damping and resonance frequency shift. Our result provides an evidence of strong electro-mechanical coupling in synthetic NW nanomechanical resonators.

Keywords: Au nanowire, InAs nanowire, nanomechanical resonator, synthetic nanowires

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Authors: Nateepat Srivarom, Weng Jingnong, Serm Chinnarat

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Precise Point Positioning (PPP) technique is use to improve accuracy by using precise satellite orbit and clock correction data, but this technique is complicated methods and high costs. Currently, there are several online processing service providers which offer simplified calculation. In the first part of this research, we compare the efficiency and precision of four software. There are three popular online processing service providers: Australian Online GPS Processing Service (AUSPOS), CSRS-Precise Point Positioning and CenterPoint RTX post processing by Trimble and 1 offline software, RTKLIB, which collected data from 10 the International GNSS Service (IGS) stations for 10 days. The results indicated that AUSPOS has the least distance root mean square (DRMS) value of 0.0029 which is good enough to be calculated for monitoring the movement of tectonic plates. The second, we use AUSPOS to process the data of geodetic network of Thailand. In December 26, 2004, the earthquake occurred a 9.3 MW at the north of Sumatra that highly affected all nearby countries, including Thailand. Earthquake effects have led to errors of the coordinate system of Thailand. The Royal Thai Survey Department (RTSD) is primarily responsible for monitoring of the crustal movement of the country. The difference of the geodetic network movement is not the same network and relatively large. This result is needed for survey to continue to improve GPS coordinates system in every year. Therefore, in this research we chose the AUSPOS to calculate the magnitude and direction of movement, to improve coordinates adjustment of the geodetic network consisting of 19 pins in Thailand during October 2013 to November 2017. Finally, results are displayed on the simulation map by using the ArcMap program with the Inverse Distance Weighting (IDW) method. The pin with the maximum movement is pin no. 3239 (Tak) in the northern part of Thailand. This pin moved in the south-western direction to 11.04 cm. Meanwhile, the directional movement of the other pins in the south gradually changed from south-west to south-east, i.e., in the direction noticed before the earthquake. The magnitude of the movement is in the range of 4 - 7 cm, implying small impact of the earthquake. However, the GPS network should be continuously surveyed in order to secure accuracy of the geodetic network of Thailand.

Keywords: precise point positioning, online processing service, geodetic network, inverse distance weighting

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Authors: Riccardo Zanni, Maria Galvez-Llompart, Ramon Garcia-Domenech, Jorge Galvez

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Biopesticides, such as naturally occurring chemicals, pheromones, fungi, bacteria and insect predators are often a winning choice in crop protection because of their environmental friendly profile. They are considered to have lower toxicity than traditional pesticides. After almost a century of pesticides use, resistances to traditional insecticides are wide spread, while those to bioinsecticides have raised less attention, and resistance management is frequently neglected. This seems to be a crucial mistake since resistances have already occurred for many marketed biopesticides. With an eye to the future, we present here a selection of new natural occurring chemicals as potential bioinsecticides. The molecules were selected using a consolidated mathematical paradigm called molecular topology. Several QSAR equations were depicted and subsequently applied for the virtual screening of hundred thousands molecules of natural origin, which resulted in the selection of new potential bioinsecticides. The most innovative aspect of this work does not only reside in the importance of the identification of new molecules overcoming biopesticides’ resistances, but on the possibility to promote shared knowledge in the field of green chemistry through this unique in silico discipline named molecular topology.

Keywords: green chemistry, QSAR, molecular topology, biopesticide

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Authors: Alibi Kilybay, Emad Alhseinat, Ibrahim Mustafa, Abdulfahim Arangadi, Pei Shui, Faisal Almarzooqi

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In this work, the electromagnetic field has been used for improving the performance of the capacitive deionization process. The effect of electromagnetic fields on the efficiency of the capacitive deionization (CDI) process was investigated experimentally. The results showed that treating the feed stream of the CDI process using an electromagnetic field can enhance the electrosorption capacity from 20% up to 70%. The effect of the degree of time of exposure, concentration, and type of ions have been examined. The electromagnetic field enhanced the salt adsorption capacity (SAC) of the Ca²⁺ ions by 70%, while the SAC enhanced 20% to the Na⁺ ions. It is hypnotized that the electrometric field affects the hydration shell around the ions and thus reduces their effective size and enhances the mass transfer. This reduction in ion effective size and increase in mass transfer enhanced the electrosorption capacity and kinetics of the CDI process.

Keywords: capacitive deionization, desalination, electromagnetic treatment, water treatment

Procedia PDF Downloads 255