Hypothetical 3D Research Articles

Prediction by DFT and Docking Calculations of a Series of Hypothetical 3d Transition Element Isostructural Complexes [M(hfac)2(TTF)2]: A Comparative Study

AbstractThe study aims to predict and compare the structural, electronic, conductivity, and biological properties of a series of 3d transition element complexes with those of the previously studied isostructural copper complex [Cu(hfac)2(TTF)2][PF6]2 (TTF: tetrathiafulvalene, hfac: hexafluoroacetylacetonate). Because transition metals hold open electronic shells, all possible spin states for all divalent compounds have to be considered in order to determine the most stable configurations. These configurations are those corresponding to the highest spin state (5 for Mn, 4 for Fe, 3 for Co, 2 for Ni, 1 for Cu, and 0 for Zn). However, the configurations with the smallest gap are Mn(3) and Co(1), suggesting that these are the most conductive complexes. A significant metal–ligand charge transfer is observed for both Mn and Co complexes. Antifungal (CYP121 (PDB: 2IJ7) and CYP51 (PDB: 1EA1)) and antibacterial (Escherichia coli (PDB: 1KZN)) properties of the compounds studied were evaluated by molecular docking; the results obtained reveal that the following complexes show significant activity: Zn(hfac)2(TTF)2] [PF6]2 (−8.9 kcal/mol), Ni(hfac)2(TTF)2] [PF6]2 (−7.8 kcal/mol), and Cu(hfac)2(TTF)2] [PF6]2 (−8.2 kcal/mol).

The Scientific Reference Model—A Methodological Approach in the Hypothetical 3D Reconstruction of Art and Architecture

Scientific practice relies on the rigorous documentation of procedures, methods, and outcomes, governed by principles like method verification, objectivity, and source disclosure. In the computer-based hypothetical 3D reconstruction of destroyed or never realised art and architecture, adhering to these principles faces challenges due to evolving software, methods, and data types, leading to a lack of standardised documentation and publication practices for 3D models. Consequently, the traceability, accessibility, and sustainability of research outcomes are compromised. Decades after the advent of computer-aided 3D visualisation in cultural heritage, there is a critical need to define applicable methodology and comprehensive documentation standards. Web-based platforms necessitate technical infrastructures and clear scientific methodologies to ensure understandable model creation and sustainable accessibility to 3D research data. The Scientific Reference Model proposes an accessible academic framework for this kind of 3D reconstruction, aiming to facilitate broad adoption. Developed and tested in research projects and educational contexts, this model aims to establish clear, accessible 3D models on the web, serving as foundational references for future research and knowledge dissemination.

Multi-Feature Uncertainty Analysis for Urban-Scale Hypothetical 3D Reconstructions: Piazza delle Erbe Case Study

For the hypothetical reconstruction of architectural heritage, there are still no scientific standards of reference concerning their sharing and documentation. Recent international initiatives established the basis to address this problem; however, still, much work needs to be done in order to systematise good practices for the process of reconstruction and its dissemination. This contribution aims to take a step forward in the analysis and visualisation of uncertainty. Some authors have suggested various approaches to visualise uncertainty for single buildings; however, case studies at the urban scale are rarely investigated. This research proposes an improved source-based multi-feature approach aimed at analysing and visualising (through false-colour shading) the uncertainty of hypothetical 3D digital models of urban areas. The assessment of uncertainty is also quantified qualitatively by using newly defined formulas which calculate the average uncertainty weighted on the volume of the 3D model. This methodology aims to improve the objectiveness, unambiguity, transparency, reusability, and readability of hypothetical reconstructive 3D models, and its use is exemplified in the case study of the hypothetical reconstruction of Piazza delle Erbe in Verona, a project presented in the form of a docufilm at EXPO 2015 in Milan.

A simulation-optimization integrated framework for subsurface air barrier strategies to mitigate seawater intrusion in a 3D coastal aquifer

Subsurface air barrier, owing to readily accessible and sufficiently clean of injected air, is a more attractive alternative for mitigating seawater intrusion (SWI) in arid and semi-arid coastal regions, compared to hydraulic barrier. Nevertheless, it remains an enormous challenge to recognize the appropriate layout scheme of air barrier system in a 3D coastal aquifer, including the spatial structure of air-injection zone and the adopted injection pressure, simultaneously considering the environmental and economic performances. This study established a simulation–optimization (S-O) integrated framework for determining the optimal air barrier scheme with minimizing total cost while effectively controlling the extent of SWI. Within the proposed S-O framework, the liquid–gas two-phase flow and solute transport (LGST) numerical model was linked with the micro-population genetic algorithm (mGA). Layout parameters of air barriers, salinity at constraint points and air injection rates were continuously exchanged between the LGST model and mGA at each optimization step. A hypothetical 3D confined aquifer was then employed to evaluate the stability of this S-O framework. The total cost of air barriers increasingly declines to a stable minimum value with the evolutionary processes. With the optimal scheme, there forms a complete and continuous air barrier system between adjacent air-boreholes, giving rise to the intrusive seawater decreasing by 69.7 % and the 0.5 isochlor retreating by 43.4 % at 365.0 day. Furthermore, the 3D aquifer system gradually reaches a quasi-steady state with time and the air injection rate cannot indefinitely increase in response to air injection. The proposed S-O framework can therefore provide a decision support system for designing subsurface air barrier with the least cost on the promise of controlling SWI in 3D coastal aquifers.

SCIENTIFIC REFERENCE MODEL – DEFINING STANDARDS, METHODOLOGY AND IMPLEMENTATION OF SERIOUS 3D MODELS IN ARCHAEOLOGY, ART AND ARCHITECTURAL HISTORY

Abstract. In object-oriented historical research the need to combine hypotheses and textual arguments with the critical analysis based on sources – such as floor plans, sections, perspectives, and photographs – has considerably benefited from the developments in Digital Humanities (Münster, 2022). The use of digital 3D models has overcome many limitations inherent to two-dimensional records. Since the early 1990s hypothetical 3D reconstructions have therefore increasingly become routine research tools and essential means of representation capable of offering new methods of investigation, enabling new insights into the object-related research. In terms of a holistic approach to the analysis and case studies, i.e. the enhanced ability to examine and explore (Favro, 2012) serious challenges remain regarding documentation, interoperability and long-term access to 3D-based research outputs.In this context, numerous initiatives and research projects have emerged with the common objective of systematising and rationalising the various problems identified by scholars. Such projects still tend to remain isolated, lacking a significant impact on the community of potential users. 3D research outputs are not widely applicable, due to the complex prototypes of the software architecture, difficult to apply in a broad sense. Furthermore, the ‘old’ problems still exist, i.e. the traditional approaches - which do not consider a 3D model as a scholarly result, but only an investigative tool - and the reluctance to share these results and the associated procedures. Therefore, an attempt is being made to define the development and evaluation of an applicable methodology for the hypothetical 3D historical reconstruction, based on a shared theoretical approach.The working method presented here reflects many years of engagement with source-based hypothetical 3D reconstruction of no longer extant or unrealised architecture for teaching and research. Our focus is therefore on a low-threshold, application-oriented method of the Scientific Reference Model (SRM) as a documented and published basic model. The structured SRM represents an important working and knowledge state, which clarifies the essential information about the object, its components, its credibility or extent of hypothesis and copyright. Such SRM is made available for further research, edits and refinement, as well as further derivatives (special applications). Thus SRM represents a findable referential result of a scholarly investigation of a material object that physically no longer exists.

The Metaverse as a virtual form of data-driven smart cities: the ethics of the hyper-connectivity, datafication, algorithmization, and platformization of urban society

Recent advances in computing and immersive technologies have provided Meta (formerly Facebook) with the opportunity to leapfrog or expedite its way of thinking and devising a global computing platform called the “Metaverse”. This hypothetical 3D network of virtual spaces is increasingly shaping alternatives to the imaginaries of data-driven smart cities, as it represents ways of living in virtually inhabitable cities. At the heart of the Metaverse is a computational understanding of human users’ cognition, emotion, motivation, and behavior that reduces the experience of everyday life to logic and calculative rules and procedures. This implies that human users become more knowable and manageable and their behavior more predictable and controllable, thereby serving as passive data points feeding the AI and analytics system that they have no interchange with or influence on. This paper examines the forms, practices, and ethics of the Metaverse as a virtual form of data-driven smart cities, paying particular attention to: privacy, surveillance capitalism, dataveillance, geosurveillance, human health and wellness, and collective and cognitive echo-chambers. Achieving this aim will provide the answer to the main research question driving this study: What ethical implications will the Metaverse have on the experience of everyday life in post-pandemic urban society? In terms of methodology, this paper deploys a thorough review of the current status of the Metaverse, urban informatics, urban science, and data-driven smart cities literature, as well as trends, research, and developments. We argue that the Metaverse will do more harm than good to human users due to the massive misuse of the hyper-connectivity, datafication, algorithmization, and platformization underlying the associated global architecture of computer mediation. It follows that the Metaverse needs to be re-cast in ways that re-orientate in how users are conceived; recognize their human characteristics; and take into account the moral values and principles designed to realize the benefits of socially disruptive technologies while mitigating their pernicious effects. This paper contributes to the academic debates in the emerging field of data-driven smart urbanism by highlighting the ethical implications posed by the Metaverse as speculative fiction that illustrates the concerns raised by the pervasive and massive use of advanced technologies in data-driven smart cities. In doing so, it seeks to aid policy-makers in better understanding the pitfalls of the Metaverse and their repercussions upon the wellbeing of human users and the core values of urban society. It also stimulates prospective research and further critical perspectives on this timely topic.

Real‐time deep‐learning inversion of seismic full waveform data for CO2 saturation and uncertainty in geological carbon storage monitoring

ABSTRACTDeep‐learning inversion has recently drawn attention in geological carbon storage research due to its potential of imaging and monitoring carbon storage in real time, significantly improving efficiency and safety of carbon storage operations. We present a deep‐learning full waveform inversion method that after the neural network has been trained can image CO2 saturation and its uncertainty in real time. Our deep‐learning inversion method is based on the U‐Net architecture with the neural network trained on pairs of synthetic seismic data and CO2 saturation models. Accordingly, our training establishes a mapping relationship between seismic data and CO2 saturation models and once fully trained directly estimates CO2 saturation as a function of subsurface location. We further quantify uncertainties of CO2 saturation estimates using the Monte Carlo dropout method and a bootstrap aggregating method. For this proof‐of‐concept study, the CO2 training models and data are derived from the Kimberlina 1.2 model, a hypothetical 3D geological carbon storage model that is constructed based on various geological and hydrological data from the Southern San Joaquin Basin, California. We perform deep‐learning inversion experiments using noise‐free and noisy training and test data sets and compare the results. Our modelling experiments show that (1) the deep‐learning inversion can estimate 2D distributions of CO2 fairly well even in the presence of Gaussian random noise and (2) both CO2 saturation imaging and uncertainty quantification can be done in real time. Our results suggest that the deep‐learning inversion method can serve as a robust real‐time monitoring tool for geological carbon storage and/or other time‐varying reservoir/aquifer properties that result from injection, extraction, and/or other subsurface transport phenomena.

Developing and validating Next Generation Science Standards‐aligned learning progression to track three‐dimensional learning of electrical interactions in high school physical science

AbstractThe Framework for K‐12 science education (The Framework) and Next Generation Science Standards (NGSS) emphasize the usefulness of learning progressions in helping align curriculum, instruction, and assessment to organize the learning process. The Framework defines three dimensions of science as the basis of theoretical learning progressions described in the document and used to develop NGSS. The three dimensions include disciplinary core ideas, scientific and engineering practices, and crosscutting concepts. The Framework defines three‐dimensional learning (3D learning) as integrating scientific and engineering practices, crosscutting concepts, and disciplinary core ideas to make sense of phenomena. Three‐dimensional learning leads to the development of a deep, useable understanding of big ideas that students can apply to explain phenomena and solve real‐life problems. While the Framework describes the theoretical basis of 3D learning, and NGSS outlines possible theoretical learning progressions for the three dimensions across grades, we currently have very limited empirical evidence to show that a learning progression for 3D learning can be developed and validated in practice. In this paper, we demonstrate the feasibility of developing a 3D learning progression (3D LP) supported by qualitative and quantitative validity evidence. We first present a hypothetical 3D LP aligned to a previously designed NGSS‐based curriculum. We further present multiple sources of validity evidence for the hypothetical 3D LP, including interview analysis and item response theory (IRT) analysis to show validity evidence for the 3D LP. Finally, we demonstrate the feasibility of using the assessment tool designed to probe levels of the 3D LP for assigning 3D LP levels to individual student answers, which is essential for the practical applicability of any LP. This work demonstrates the usefulness of validated 3D LP for organizing the learning process in the NGSS classroom, which is essential for the successful implementation of NGSS.

Novel 3D photoactive direct bandgap perovskites CsBiPbX6: Ab initio structure and electronic properties

We present DFT study on hypothetical 3D all-inorganic metal halide perovskites CsBiPbX6 (X = Cl, Br, I). According to the calculations, the perovskites form cubic, orthorhombic, monoclinic, and trigonal phases which are all direct bandgap semiconductors. Typical of metal halide perovskites, valence bands of the considered species are composed of halide anions’ occupied p-orbitals. Their conduction bands contain about equal contributions from vacant p-orbitals of both Bi3+ and Pb2+ cations. Electronic bandgaps of the studied perovskites range from 1.05 eV to 2.10 eV, whereas estimated optical bandgaps of their cubic F43m phase equal 1.50 eV (CsBiPbI6), 1.87 eV (CsBiPbBr6), and 2.40 eV (CsBiPbCl6). The perovskites’ electronic properties can be fine-tuned by mixing of halide anions. Mixed-halides CsBiPbBrnI(6-n), (n = 1–5) are considered here as an example. Majority of these compounds are direct bandgap semiconductor as well with electronic bandgaps falling in the range [1.08–1.72] eV. Their optical bandgaps are expected to exceed the corresponding electronic ones by a few tenths of an electronvolt. Owing to relatively low lead content, direct electronic transitions, and remarkable tunability of electronic properties the proposed materials may find applications in photovoltaics.

Investigation of Wind Effects on Wave Overtopping at Sea Defences

Quantitative assessments of wind effects on wave overtopping are carried out using CFD simulations with the open source solver OpenFOAM. The desired wind speeds are achieved efficiently by introducing artificial pressure gradient terms for desired zones inside the computational domain. A new run-time post processing utility has been developed to track the overtopping water over a sea defence. Numerical results are validated using (1) a past experimental study with simple sloped defence and (2) new experiments that were conducted at HR Wallingford with a more realistic structure. Several additional calculations with both small and large water depths reveal that with a high wind speed the overtopping volume can be increased by 30% compared to that without wind. The 2D code is then extended to wave overtopping at a semi-circular beach in the plane as a hypothetical 3D sea defence in order to investigate the 3D effect of wind speeds.

Underwater augmented reality for improving the diving experience in submerged archaeological sites

The Mediterranean Sea has a vast maritime heritage which exploitation is made difficult because of the many limitations imposed by the submerged environment. Archaeological diving tours, in fact, suffer from the impossibility to provide underwater an exhaustive explanation of the submerged remains. Furthermore, low visibility conditions, due to water turbidity and biological colonization, sometimes make very confusing for tourists to find their way around in the underwater archaeological site.To this end, the paper investigates the feasibility and potentials of the underwater Augmented Reality (UWAR) technologies developed in the iMARECulture project for improving the experience of the divers that visit the Underwater Archaeological Park of Baiae (Naples). In particular, the paper presents two UWAR technologies that adopt hybrid tracking techniques to perform an augmented visualization of the actual conditions and of a hypothetical 3D reconstruction of the archaeological remains as appeared in the past. The first one integrates a marker-based tracking with inertial sensors, while the second one adopts a markerless approach that integrates acoustic localization and visual-inertial odometry. The experimentations show that the proposed UWAR technologies could contribute to have a better comprehension of the underwater site and its archaeological remains.

A Calpain-Like Protein Is Involved in the Execution Phase of Programmed Cell Death of Entamoeba histolytica.

Oxygen or nitrogen oxidative species and chemical stress induce the programmed cell death (PCD) of Entamoeba histolytica trophozoites. PCD caused by the aminoglycoside G418 is reduced by incubation with the cysteine protease inhibitor E-64; however, no typical caspases or metacaspases have been detected in this parasite. Calpain, a cysteine protease activated by calcium, has been suggested to be part of a specific PCD pathway in this parasite because the specific calpain inhibitor Z-Leu-Leu-Leu-al diminishes the PCD of trophozoites. Here, we predicted the hypothetical 3D structure of a calpain-like protein of E. histolytica and produced specific antibodies against it. We detected the protein in the cytoplasm and near the nucleus. Its expression gradually increased during incubation with G418, with the highest level after 9 h of treatment. In addition, a specific calpain-like siRNA sequence reduced the cell death rate by 65%. All these results support the hypothesis that the calpain-like protein is one of the proteases involved in the execution phase of PCD in E. histolytica. The hypothetical interactome of the calpain-like protein suggests that it may activate or regulate other proteins that probably participate in PCD, including those with EF-hand domains or other calcium-binding sites.

Surgery of complex craniofacial defects: A single-step AM-based methodology

Background and objectiveThe purpose of the present paper is to pave the road to the systematic optimization of complex craniofacial surgical intervention and to validate a design methodology for the virtual surgery and the fabrication of cranium vault custom plates. Recent advances in the field of medical imaging, image processing and additive manufacturing (AM) have led to new insights in several medical applications. The engineered combination of medical actions and 3D processing steps, foster the optimization of the intervention in terms of operative time and number of sessions needed. Complex craniofacial surgical intervention, such as for instance severe hypertelorism accompanied by skull holes, traditionally requires a first surgery to correctly “resize” the patient cranium and a second surgical session to implant a customized 3D printed prosthesis. Between the two surgical interventions, medical imaging needs to be carried out to aid the design the skull plate. Instead, this paper proposes a CAD/AM-based one-in-all design methodology allowing the surgeons to perform, in a single surgical intervention, both skull correction and implantation. MethodsA strategy envisaging a virtual/mock surgery on a CAD/AM model of the patient cranium so as to plan the surgery and to design the final shape of the cranium plaque is proposed. The procedure relies on patient imaging, 3D geometry reconstruction of the defective skull, virtual planning and mock surgery to determine the hypothetical anatomic 3D model and, finally, to skull plate design and 3D printing. ResultsThe methodology has been tested on a complex case study. Results demonstrate the feasibility of the proposed approach and a consistent reduction of time and overall cost of the surgery, not to mention the huge benefits on the patient that is subjected to a single surgical operation. ConclusionsDespite a number of AM-based methodologies have been proposed for designing cranial implants or to correct orbital hypertelorism, to the best of the authors’ knowledge, the present work is the first to simultaneously treat osteotomy and titanium cranium plaque.

Excitonic instability in optically pumped three-dimensional Dirac materials

Recently it was suggested that transient excitonic instability can be realized in optically-pumped two-dimensional (2D) Dirac materials (DMs), such as graphene and topological insulator surface states. Here we discuss the possibility of achieving a transient excitonic condensate in optically-pumped three-dimensional (3D) DMs, such as Dirac and Weyl semimetals, described by non-equilibrium chemical potentials for photoexcited electrons and holes. Similar to the equilibrium case with long-range interactions, we find that for pumped 3D DMs with screened Coulomb potential two possible excitonic phases exist, an excitonic insulator phase and the charge density wave phase originating from intranodal and internodal interactions, respectively. In the pumped case, the critical coupling for excitonic instability vanishes; therefore, the two phases coexist for arbitrarily weak coupling strengths. The excitonic gap in the charge density wave phase is always the largest one. The competition between screening effects and the increase of the density of states with optical pumping results in a reach phase diagram for the transient excitonic condensate. Based on the static theory of screening, we find that under certain conditions for the value of the dimensionless coupling constant screening in 3D DMs can be weaker than in 2D DMs. Furthermore, we identify the signatures of the transient excitonic condensate that could be probed by scanning tunneling spectroscopy, photoemission and optical conductivity measurements. Finally, we provide estimates of critical temperatures and excitonic gaps for existing and hypothetical 3D DMs.

The reconstruction of drawn architecture

Among the many cases concerning the process of digital hypothetical 3D reconstruction a particular case is constituted by never realized projects and plans. They constitute projects designed and remained on paper that, albeit documented by technical drawings, they pose the typical problems that are common to all other cases. From 3D reconstructions of transformed architectures, to destroyed/lost buildings and part of towns.This case studies start from original old drawings which has to be implemented by different kind of documentary sources, able to provide - by means evidence, induction, deduction, analogy - information characterized by different level of uncertainty and related to different level of accuracy.All methods adopted in a digital hypothetical 3D reconstruction process show us that the goal of all researchers is to be able to make explicit, or at least intelligible, through a graphical system a synthetic/communicative level representative or the value of the reconstructive process that is behind a particular result.The result of a reconstructive process acts in the definition of three areas intimately related one each other which concur to define the digital consistency of the artifact object of study: Shape (geometry, size, spatial position); Appearance (surface features); Constitutive elements (physical form, stratification of building/manufacturing systems)The paper, within a general framework aimed to use 3D models as a means to document and communicate the shape and appearance of never built architecture, as well as to depict temporal correspondence and allow the traceability of uncertainty and accuracy that characterizes each reconstructed element.

Identifying three-dimensional nested groundwater flow systems in a Tóthian basin

Abstract Nested groundwater flow systems have been revealed in Toth's theory as the structural property of basin-scale groundwater circulation but were only well known with two-dimensional (2D) profile models. The method of searching special streamlines across stagnation points for partitioning flow systems, which has been successfully applied in the 2D models, has never been implemented for three-dimensional (3D) Tothian basins because of the difficulty in solving the dual stream functions. Alternatively, a new method is developed to investigate 3D nested groundwater flow systems without determination of stagnation points. Connective indices are defined to quantify the connection between individual recharge and discharge zones along streamlines. Groundwater circulation cells (GWCCs) are identified according to the distribution of the connective indices and then grouped into local, intermediate and regional flow systems. This method requires existing solution of the flow velocity vector and is implemented via particle tracking technique. It is applied in a hypothetical 3D Tothian basin with an analytical solution of the flow field and in a real-world basin with a numerical modeling approach. Different spatial patterns of flow systems compared to 2D profile models are found. The outcrops boundaries of GWCCs on water table may significantly deviate from and are not parallel to the nearby water table divides. Topological network is proposed to represent the linked recharge–discharge zones through closed and open GWCCs. Sensitivity analysis indicates that the development of GWCCs depends on the basin geometry, hydraulic parameters and water table shape.

APPLICATION OF DSM IN OBSTACLE CLEARANCE SURVEYING OF AERODROME

Compared to the wide use of digital elevation model (DEM), digital surface model (DSM) receives less attention because that it is composed by not only terrain surface, but also vegetations and man-made objects which are usually regarded as useless information. Nevertheless, these objects are useful for the identification of obstacles around an aerodrome. The primary objective of the study was to determine the applicability of DSM in obstacle clearance surveying of aerodrome. According to the requirements of obstacle clearance surveying at QT airport, aerial and satellite imagery were used to generate DSM, by means of photogrammetry, which was spatially analyzed with the hypothetical 3D obstacle limitation surfaces (OLS) to identify the potential obstacles. Field surveying was then carried out to retrieve the accurate horizontal position and height of the obstacles. The results proved that the application of DSM could make considerable improvement in the efficiency of obstacle clearance surveying of aerodrome.

APPLICATION OF DSM IN OBSTACLE CLEARANCE SURVEYING OF AERODROME

Abstract. Compared to the wide use of digital elevation model (DEM), digital surface model (DSM) receives less attention because that it is composed by not only terrain surface, but also vegetations and man-made objects which are usually regarded as useless information. Nevertheless, these objects are useful for the identification of obstacles around an aerodrome. The primary objective of the study was to determine the applicability of DSM in obstacle clearance surveying of aerodrome. According to the requirements of obstacle clearance surveying at QT airport, aerial and satellite imagery were used to generate DSM, by means of photogrammetry, which was spatially analyzed with the hypothetical 3D obstacle limitation surfaces (OLS) to identify the potential obstacles. Field surveying was then carried out to retrieve the accurate horizontal position and height of the obstacles. The results proved that the application of DSM could make considerable improvement in the efficiency of obstacle clearance surveying of aerodrome.

Amino acid sequence determination, in silico tertiary structure prediction and anticancer activity assessment of l-glutaminase from Bacillus cereus

Microbial glutaminase has been extensively used as antitumor drug in pharmaceutical industry from past few decades. The structural analysis based on homology modeling predicted a hypothetical 3D model structure for l-glutaminase from Bacillus cereus MTCC 1305 using peptide sequence data obtained from MALDI-TOF MS and template model of X-ray crystal structure of l-glutaminase from Bacillus subtilis (PDB: 1MKI_A). The model was found more reliable with 98.8 % residues in the favored region of Ramachandran plot. The predicted model structure was further refined using ANOLEA, QMEAN score and GROMOS 96 force field with total energy of −11,636.01 kJ/Mol and Z-score value as −1.41. Active site of predicted model was found to be enriched with 11 conserved amino acid residues like Ser73, ASN125, Asn176, Val270, Gln72, Cys204, Val270, Ser271, Tyr200, Lys76, Phe105, Tyr252. The docking approach showed good binding affinity of predicted model towards l-glutamine with favorable ΔG docking score. The anticancer activity of this enzyme was confirmed against colon carcinoma (HCT-116) cell line with IC50 value of 99.79 μg/ml.

Determination of three-dimensional shape of failure in soil slopes

This paper presents the application of particle swarm optimization (PSO) in three-dimensional (3D) slope stability analysis to determine the shape and direction of failure as the critical slip surface. A detailed description of adopted PSO is presented and a rotating ellipsoidal shape is introduced as the possible failure surface in the analysis. Based on the limit equilibrium method, an equation of factor of safety (FoS) was developed with the ability to calculate the direction of sliding (DoS) in its internal process. A computer code was developed in Matlab to determine the 3D shape of the failure surface and calculate its FoS and DoS. Then, two example problems were used to verify the applicability of the presented code, the first by conducting a comparison between the results of the code and PLAXIS-3D finite element software and the second by re-analyzing an example from the literature to find the 3D failure surface. In addition, a hypothetical 3D asymmetric slope was introduced and analyzed to demonstrate the ability of the presented method to determine the shape and DOS of failure in 3D slope stability problems. Finally, a small-scale physical model of a 3D slope under vertical load was constructed and tested in the laboratory and the results were re-analyzed and compared with the code results. The results demonstrate the efficiency and effectiveness of the presented code in determining the 3D shape of the failure surface in soil slopes.