Search results for: molecular diagnosis
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 4031

Search results for: molecular diagnosis

2441 Robust Diagnosis Efficiency by Bond-Graph Approach

Authors: Benazzouz Djamel, Termeche Adel, Touati Youcef, Alem Said, Ouziala Mahdi

Abstract:

This paper presents an approach which detect and isolate efficiently a fault in a system. This approach avoids false alarms, non-detections and delays in detecting faults. A study case have been proposed to show the importance of taking into consideration the uncertainties in the decision-making procedure and their effect on the degradation diagnostic performance and advantage of using Bond Graph (BG) for such degradation. The use of BG in the Linear Fractional Transformation (LFT) form allows generating robust Analytical Redundancy Relations (ARR’s), where the uncertain part of ARR’s is used to generate the residuals adaptive thresholds. The study case concerns an electromechanical system composed of a motor, a reducer and an external load. The aim of this application is to show the effectiveness of the BG-LFT approach to robust fault detection.

Keywords: bond graph, LFT, uncertainties, detection and faults isolation, ARR

Procedia PDF Downloads 305
2440 Identification of a Lead Compound for Selective Inhibition of Nav1.7 to Treat Chronic Pain

Authors: Sharat Chandra, Zilong Wang, Ru-Rong Ji, Andrey Bortsov

Abstract:

Chronic pain (CP) therapeutic approaches have limited efficacy. As a result, doctors are prescribing opioids for chronic pain, leading to opioid overuse, abuse, and addiction epidemic. Therefore, the development of effective and safe CP drugs remains an unmet medical need. Voltage-gated sodium (Nav) channels act as cardiovascular and neurological disorder’s molecular targets. Nav channels selective inhibitors are hard to design because there are nine closely-related isoforms (Nav1.1-1.9) that share the protein sequence segments. We are targeting the Nav1.7 found in the peripheral nervous system and engaged in the perception of pain. The objective of this project was to screen a 1.5 million compound library for identification of inhibitors for Nav1.7 with analgesic effect. In this study, we designed a protocol for identification of isoform-selective inhibitors of Nav1.7, by utilizing the prior information on isoform-selective antagonists. First, a similarity search was performed; then the identified hits were docked into a binding site on the fourth voltage-sensor domain (VSD4) of Nav1.7. We used the FTrees tool for similarity searching and library generation; the generated library was docked in the VSD4 domain binding site using FlexX and compounds were shortlisted using a FlexX score and SeeSAR hyde scoring. Finally, the top 25 compounds were tested with molecular dynamics simulation (MDS). We reduced our list to 9 compounds based on the MDS root mean square deviation plot and obtained them from a vendor for in vitro and in vivo validation. Whole-cell patch-clamp recordings in HEK-293 cells and dorsal root ganglion neurons were conducted. We used patch pipettes to record transient Na⁺ currents. One of the compounds reduced the peak sodium currents in Nav1.7-HEK-293 stable cell line in a dose-dependent manner, with IC50 values at 0.74 µM. In summary, our computer-aided analgesic discovery approach allowed us to develop pre-clinical analgesic candidate with significant reduction of time and cost.

Keywords: chronic pain, voltage-gated sodium channel, isoform-selective antagonist, similarity search, virtual screening, analgesics development

Procedia PDF Downloads 123
2439 Separation of Lanthanides Ions from Mineral Waste with Functionalized Pillar[5]Arenes: Synthesis, Physicochemical Characterization and Molecular Dynamics Studies

Authors: Ariesny Vera, Rodrigo Montecinos

Abstract:

The rare-earth elements (REEs) or rare-earth metals (REMs), correspond to seventeen chemical elements composed by the fifteen lanthanoids, as well as scandium and yttrium. Lanthanoids corresponds to lanthanum and the f-block elements, from cerium to lutetium. Scandium and yttrium are considered rare-earth elements because they have ionic radii similar to the lighter f-block elements. These elements were called rare earths because they are simply more difficult to extract and separate individually than the most metals and, generally, they do not accumulate in minerals, they are rarely found in easily mined ores and are often unfavorably distributed in common ores/minerals. REEs show unique chemical and physical properties, in comparison to the other metals in the periodic table. Nowadays, these physicochemical properties are utilized in a wide range of synthetic, catalytic, electronic, medicinal, and military applications. Because of their applications, the global demand for rare earth metals is becoming progressively more important in the transition to a self-sustaining society and greener economy. However, due to the difficult separation between lanthanoid ions, the high cost and pollution of these processes, the scientists search the development of a method that combines selectivity and quantitative separation of lanthanoids from the leaching liquor, while being more economical and environmentally friendly processes. This motivation has favored the design and development of more efficient and environmentally friendly cation extractors with the incorporation of compounds as ionic liquids, membrane inclusion polymers (PIM) and supramolecular systems. Supramolecular chemistry focuses on the development of host-guest systems, in which a host molecule can recognize and bind a certain guest molecule or ion. Normally, the formation of a host-guest complex involves non-covalent interactions Additionally, host-guest interactions can be influenced among others effects by the structural nature of host and guests. The different macrocyclic hosts for lanthanoid species that have been studied are crown ethers, cyclodextrins, cucurbituryls, calixarenes and pillararenes.Among all the factors that can influence and affect lanthanoid (III) coordination, perhaps the most basic of them is the systematic control using macrocyclic substituents that promote a selective coordination. In this sense, macrocycles pillar[n]arenes (P[n]As) present a relatively easy functionalization and they have more π-rich cavity than other host molecules. This gives to P[n]As a negative electrostatic potential in the cavity which would be responsible for the selectivity of these compounds towards cations. Furthermore, the cavity size, the linker, and the functional groups of the polar headgroups could be modified in order to control the association of lanthanoid cations. In this sense, different P[n]As systems, specifically derivatives of the pentamer P[5]A functionalized with amide, amine, phosphate and sulfate derivatives, have been designed in terms of experimental synthesis and molecular dynamics, and the interaction between these P[5]As and some lanthanoid ions such as La³+, Eu³+ and Lu³+ has been studied by physicochemical characterization by 1H-NMR, ITC and fluorescence in the case of Eu³+ systems. The molecular dynamics study of these systems was developed in hexane as solvent, also taking into account the lanthanoid ions mentioned above, and the respective comparison studies between the different ions.

Keywords: lanthanoids, macrocycles, pillar[n]arenes, rare-earth metal extraction, supramolecular chemistry, supramolecular complexes.

Procedia PDF Downloads 77
2438 Auto Classification of Multiple ECG Arrhythmic Detection via Machine Learning Techniques: A Review

Authors: Ng Liang Shen, Hau Yuan Wen

Abstract:

Arrhythmia analysis of ECG signal plays a major role in diagnosing most of the cardiac diseases. Therefore, a single arrhythmia detection of an electrocardiographic (ECG) record can determine multiple pattern of various algorithms and match accordingly each ECG beats based on Machine Learning supervised learning. These researchers used different features and classification methods to classify different arrhythmia types. A major problem in these studies is the fact that the symptoms of the disease do not show all the time in the ECG record. Hence, a successful diagnosis might require the manual investigation of several hours of ECG records. The point of this paper presents investigations cardiovascular ailment in Electrocardiogram (ECG) Signals for Cardiac Arrhythmia utilizing examination of ECG irregular wave frames via heart beat as correspond arrhythmia which with Machine Learning Pattern Recognition.

Keywords: electrocardiogram, ECG, classification, machine learning, pattern recognition, detection, QRS

Procedia PDF Downloads 376
2437 Performance Evaluation of Contemporary Classifiers for Automatic Detection of Epileptic EEG

Authors: K. E. Ch. Vidyasagar, M. Moghavvemi, T. S. S. T. Prabhat

Abstract:

Epilepsy is a global problem, and with seizures eluding even the smartest of diagnoses a requirement for automatic detection of the same using electroencephalogram (EEG) would have a huge impact in diagnosis of the disorder. Among a multitude of methods for automatic epilepsy detection, one should find the best method out, based on accuracy, for classification. This paper reasons out, and rationalizes, the best methods for classification. Accuracy is based on the classifier, and thus this paper discusses classifiers like quadratic discriminant analysis (QDA), classification and regression tree (CART), support vector machine (SVM), naive Bayes classifier (NBC), linear discriminant analysis (LDA), K-nearest neighbor (KNN) and artificial neural networks (ANN). Results show that ANN is the most accurate of all the above stated classifiers with 97.7% accuracy, 97.25% specificity and 98.28% sensitivity in its merit. This is followed closely by SVM with 1% variation in result. These results would certainly help researchers choose the best classifier for detection of epilepsy.

Keywords: classification, seizure, KNN, SVM, LDA, ANN, epilepsy

Procedia PDF Downloads 520
2436 Deformed Wing Virus and Varroa Destructor in the Local Honey Bee Colonies Apis mellifera intermissa in Algeria

Authors: Noureddine Adjlane, Nizar Haddad

Abstract:

Deformed Wing Virus (DWV) is considered as the most prevalent virus that dangerous the honeybee health worldwide today. In this study we aimed to evaluate the impact of the virus on honeybees (Apis mellifera intermissa) mortality in Algeria and we conducted the study on samples collected from the central area in the country. We used PCR for the diagnoses of the (DWV) in the diagnosis. The results had shown a high infestation in the sampled colonies and it represented 42% of the total sample. In this study, we found a clear role of both Varroa destructor mite and DWV on hive mortality in the experimented apiary. Further studies need to be conducted in order to give soled recommendations to the beekeepers, decision makers and stockholders of the Algerian beekeeping sector.

Keywords: honey bee, DWV, Varroa destructor, mortality, prevalence, infestation

Procedia PDF Downloads 455
2435 Combined Odd Pair Autoregressive Coefficients for Epileptic EEG Signals Classification by Radial Basis Function Neural Network

Authors: Boukari Nassim

Abstract:

This paper describes the use of odd pair autoregressive coefficients (Yule _Walker and Burg) for the feature extraction of electroencephalogram (EEG) signals. In the classification: the radial basis function neural network neural network (RBFNN) is employed. The RBFNN is described by his architecture and his characteristics: as the RBF is defined by the spread which is modified for improving the results of the classification. Five types of EEG signals are defined for this work: Set A, Set B for normal signals, Set C, Set D for interictal signals, set E for ictal signal (we can found that in Bonn university). In outputs, two classes are given (AC, AD, AE, BC, BD, BE, CE, DE), the best accuracy is calculated at 99% for the combined odd pair autoregressive coefficients. Our method is very effective for the diagnosis of epileptic EEG signals.

Keywords: epilepsy, EEG signals classification, combined odd pair autoregressive coefficients, radial basis function neural network

Procedia PDF Downloads 346
2434 Diagnosis of Intermittent High Vibration Peaks in Industrial Gas Turbine Using Advanced Vibrations Analysis

Authors: Abubakar Rashid, Muhammad Saad, Faheem Ahmed

Abstract:

This paper provides a comprehensive study pertaining to diagnosis of intermittent high vibrations on an industrial gas turbine using detailed vibrations analysis, followed by its rectification. Engro Polymer & Chemicals Limited, a Chlor-Vinyl complex located in Pakistan has a captive combined cycle power plant having two 28 MW gas turbines (make Hitachi) & one 15 MW steam turbine. In 2018, the organization faced an issue of high vibrations on one of the gas turbines. These high vibration peaks appeared intermittently on both compressor’s drive end (DE) & turbine’s non-drive end (NDE) bearing. The amplitude of high vibration peaks was between 150-170% on the DE bearing & 200-300% on the NDE bearing from baseline values. In one of these episodes, the gas turbine got tripped on “High Vibrations Trip” logic actuated at 155µm. Limited instrumentation is available on the machine, which is monitored with GE Bently Nevada 3300 system having two proximity probes installed at Turbine NDE, Compressor DE &at Generator DE & NDE bearings. Machine’s transient ramp-up & steady state data was collected using ADRE SXP & DSPI 408. Since only 01 key phasor is installed at Turbine high speed shaft, a derived drive key phasor was configured in ADRE to obtain low speed shaft rpm required for data analysis. By analyzing the Bode plots, Shaft center line plot, Polar plot & orbit plots; rubbing was evident on Turbine’s NDE along with increased bearing clearance of Turbine’s NDE radial bearing. The subject bearing was then inspected & heavy deposition of carbonized coke was found on the labyrinth seals of bearing housing with clear rubbing marks on shaft & housing covering at 20-25 degrees on the inner radius of labyrinth seals. The collected coke sample was tested in laboratory & found to be the residue of lube oil in the bearing housing. After detailed inspection & cleaning of shaft journal area & bearing housing, new radial bearing was installed. Before assembling the bearing housing, cleaning of bearing cooling & sealing air lines was also carried out as inadequate flow of cooling & sealing air can accelerate coke formation in bearing housing. The machine was then taken back online & data was collected again using ADRE SXP & DSPI 408 for health analysis. The vibrations were found in acceptable zone as per ISO standard 7919-3 while all other parameters were also within vendor defined range. As a learning from subject case, revised operating & maintenance regime has also been proposed to enhance machine’s reliability.

Keywords: ADRE, bearing, gas turbine, GE Bently Nevada, Hitachi, vibration

Procedia PDF Downloads 146
2433 Gene Expression and Staining Agents: Exploring the Factors That Influence the Electrophoretic Properties of Fluorescent Proteins

Authors: Elif Tugce Aksun Tumerkan, Chris Lowe, Hannah Krupa

Abstract:

Fluorescent proteins are self-sufficient in forming chromophores with a visible wavelength from 3 amino acids sequence within their own polypeptide structure. This chromophore – a molecule that absorbs a photon of light and exhibits an energy transition equal to the energy of the absorbed photon. Fluorescent proteins (FPs) consisted of a chain of 238 amino acid residues and composed of 11 beta strands shaped in a cylinder surrounding an alpha helix structure. A better understanding of the system of the chromospheres and the increasing advance in protein engineering in recent years, the properties of FPs offers the potential for new applications. They have used sensors and probes in molecular biology and cell-based research that giving a chance to observe these FPs tagged cell localization, structural variation and movement. For clarifying functional uses of fluorescent proteins, electrophoretic properties of these proteins are one of the most important parameters. Sodium dodecyl sulphate polyacrylamide gel electrophoresis (SDS-PAGE) analysis is used for determining electrophoretic properties commonly. While there are many techniques are used for determining the functionality of protein-based research, SDS-PAGE analysis can only provide a molecular level assessment of the proteolytic fragments. Before SDS-PAGE analysis, fluorescent proteins need to successfully purified. Due to directly purification of the target, FPs is difficult from the animal, gene expression is commonly used which must be done by transformation with the plasmid. Furthermore, used gel within electrophoresis and staining agents properties have a key role. In this review, the different factors that have the impact on the electrophoretic properties of fluorescent proteins explored. Fluorescent protein separation and purification are the essential steps before electrophoresis that should be done very carefully. For protein purification, gene expression process and following steps have a significant function. For successful gene expression, the properties of selected bacteria for expression, used plasmid are essential. Each bacteria has own characteristics which are very sensitive to gene expression, also used procedure is the important factor for fluorescent protein expression. Another important factors are gel formula and used staining agents. Gel formula has an effect on the specific proteins mobilization and staining with correct agents is a key step for visualization of electrophoretic bands of protein. Visuality of proteins can be changed depending on staining reagents. Apparently, this review has emphasized that gene expression and purification have a stronger effect than electrophoresis protocol and staining agents.

Keywords: cell biology, gene expression, staining agents, SDS-page

Procedia PDF Downloads 194
2432 Use of Segmentation and Color Adjustment for Skin Tone Classification in Dermatological Images

Authors: Fernando Duarte

Abstract:

The work aims to evaluate the use of classical image processing methodologies towards skin tone classification in dermatological images. The skin tone is an important attribute when considering several factor for skin cancer diagnosis. Currently, there is a lack of clear methodologies to classify the skin tone based only on the dermatological image. In this work, a recent released dataset with the label for skin tone was used as reference for the evaluation of classical methodologies for segmentation and adjustment of color space for classification of skin tone in dermatological images. It was noticed that even though the classical methodologies can work fine for segmentation and color adjustment, classifying the skin tone without proper control of the aquisition of the sample images ended being very unreliable.

Keywords: segmentation, classification, color space, skin tone, Fitzpatrick

Procedia PDF Downloads 35
2431 Preparation and Evaluation of Poly(Ethylene Glycol)-B-Poly(Caprolactone) Diblock Copolymers with Zwitterionic End Group for Thermo-Responsive Properties

Authors: Bo Keun Lee, Doo Yeon Kwon, Ji Hoon Park, Gun Hee Lee, Ji Hye Baek, Heung Jae Chun, Young Joo Koh, Moon Suk Kim

Abstract:

Thermo-responsive materials are viscoelastic materials that undergo a sol-to-gel phase transition at a specific temperature and many materials have been developed. MPEG-b-PCL (MPC) as a thermo-responsive material contained hydrophilic and hydrophobic segments and it formed an ordered crystalline structure of hydrophobic PCL segments in aqueous solutions. The ordered crystalline structure packed tightly or aggregated and finally induced an aggregated gel through intra- and inter-molecular interactions as a function of temperature. Thus, we introduced anionic and cationic groups into the end positions of the PCL chain to alter the hydrophobicity of the PCL segment. Introducing anionic and cationic groups into the PCL end position altered their solubility by changing the crystallinity and hydrophobicity of the PCL block domains. These results indicated that the properties of the end group in the hydrophobic PCL blockand the balance between hydrophobicity and hydrophilicity affect thermo-responsivebehavior of the copolymers in aqueous solutions. Thus, we concluded that determinant of the temperature-dependent thermo-responsive behavior of MPC depend on the ionic end group in the PCL block. So, we introduced zwitterionic end groups to investigate the thermo-responsive behavior of MPC. Methoxypoly(ethylene oxide) and ε-caprolactone (CL) were randomly copolymerized that introduced varying hydrophobic PCL lengths and an MPC featuring a zwitterionic sulfobetaine (MPC-ZW) at the chain end of the PCL segment. The MPC and MPC-ZW copolymers were obtained formed sol-state at room temperature when prepared as 20-wt% aqueous solutions. The solubility of MPC decreased when the PCL block was increased from molecular weight. The solubilization time of MPC-2.4k was around 20 min and MPC-2.8k, MPC-3.0k increased to 30 min and 1 h, respectively. MPC-3.6k was not solubilized. In case of MPC-ZW 3.6k, However, the zwitterion-modified MPC copolymers were solubilized in 3–5 min. This result indicates that the zwitterionic end group of the MPC-ZW diblock copolymer increased the aqueous solubility of the diblock copolymer even when the length of the hydrophobic PCL segment was increased. MPC and MPC-ZW diblock copolymers that featuring zwitterionic end groups were synthesized successfully. The sol-to-gel phase-transition was formed that specific temperature depend on the length of the PCL hydrophobic segments introduced and on the zwitterion groups attached to the MPC chain end. This result indicated that the zwitterionic end groups reduced the hydrophobicity in the PCL block and changed the solubilization. The MPC-ZW diblock copolymer can be utilized as a potential injectable drug and cell carrier.

Keywords: thermo-responsive material, zwitterionic, hydrophobic, crystallization, phase transition

Procedia PDF Downloads 507
2430 Vibrational Spectra and Nonlinear Optical Investigations of a Chalcone Derivative (2e)-3-[4-(Methylsulfanyl) Phenyl]-1-(3-Bromophenyl) Prop-2-En-1-One

Authors: Amit Kumar, Archana Gupta, Poonam Tandon, E. D. D’Silva

Abstract:

Nonlinear optical (NLO) materials are the key materials for the fast processing of information and optical data storage applications. In the last decade, materials showing nonlinear optical properties have been the object of increasing attention by both experimental and computational points of view. Chalcones are one of the most important classes of cross conjugated NLO chromophores that are reported to exhibit good SHG efficiency, ultra fast optical nonlinearities and are easily crystallizable. The basic structure of chalcones is based on the π-conjugated system in which two aromatic rings are connected by a three-carbon α, β-unsaturated carbonyl system. Due to the overlap of π orbitals, delocalization of electronic charge distribution leads to a high mobility of the electron density. On a molecular scale, the extent of charge transfer across the NLO chromophore determines the level of SHG output. Hence, the functionalization of both ends of the π-bond system with appropriate electron donor and acceptor groups can enhance the asymmetric electronic distribution in either or both ground and excited states, leading to an increased optical nonlinearity. In this research, the experimental and theoretical study on the structure and vibrations of (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one (3Br4MSP) is presented. The FT-IR and FT-Raman spectra of the NLO material in the solid phase have been recorded. Density functional theory (DFT) calculations at B3LYP with 6-311++G(d,p) basis set were carried out to study the equilibrium geometry, vibrational wavenumbers, infrared absorbance and Raman scattering activities. The interpretation of vibrational features (normal mode assignments, for instance) has an invaluable aid from DFT calculations that provide a quantum-mechanical description of the electronic energies and forces involved. Perturbation theory allows one to obtain the vibrational normal modes by estimating the derivatives of the Kohn−Sham energy with respect to atomic displacements. The molecular hyperpolarizability β plays a chief role in the NLO properties, and a systematical study on β has been carried out. Furthermore, the first order hyperpolarizability (β) and the related properties such as dipole moment (μ) and polarizability (α) of the title molecule are evaluated by Finite Field (FF) approach. The electronic α and β of the studied molecule are 41.907×10-24 and 79.035×10-24 e.s.u. respectively, indicating that 3Br4MSP can be used as a good nonlinear optical material.

Keywords: DFT, MEP, NLO, vibrational spectra

Procedia PDF Downloads 221
2429 Preparation of Papers - Developing a Leukemia Diagnostic System Based on Hybrid Deep Learning Architectures in Actual Clinical Environments

Authors: Skyler Kim

Abstract:

An early diagnosis of leukemia has always been a challenge to doctors and hematologists. On a worldwide basis, it was reported that there were approximately 350,000 new cases in 2012, and diagnosing leukemia was time-consuming and inefficient because of an endemic shortage of flow cytometry equipment in current clinical practice. As the number of medical diagnosis tools increased and a large volume of high-quality data was produced, there was an urgent need for more advanced data analysis methods. One of these methods was the AI approach. This approach has become a major trend in recent years, and several research groups have been working on developing these diagnostic models. However, designing and implementing a leukemia diagnostic system in real clinical environments based on a deep learning approach with larger sets remains complex. Leukemia is a major hematological malignancy that results in mortality and morbidity throughout different ages. We decided to select acute lymphocytic leukemia to develop our diagnostic system since acute lymphocytic leukemia is the most common type of leukemia, accounting for 74% of all children diagnosed with leukemia. The results from this development work can be applied to all other types of leukemia. To develop our model, the Kaggle dataset was used, which consists of 15135 total images, 8491 of these are images of abnormal cells, and 5398 images are normal. In this paper, we design and implement a leukemia diagnostic system in a real clinical environment based on deep learning approaches with larger sets. The proposed diagnostic system has the function of detecting and classifying leukemia. Different from other AI approaches, we explore hybrid architectures to improve the current performance. First, we developed two independent convolutional neural network models: VGG19 and ResNet50. Then, using both VGG19 and ResNet50, we developed a hybrid deep learning architecture employing transfer learning techniques to extract features from each input image. In our approach, fusing the features from specific abstraction layers can be deemed as auxiliary features and lead to further improvement of the classification accuracy. In this approach, features extracted from the lower levels are combined into higher dimension feature maps to help improve the discriminative capability of intermediate features and also overcome the problem of network gradient vanishing or exploding. By comparing VGG19 and ResNet50 and the proposed hybrid model, we concluded that the hybrid model had a significant advantage in accuracy. The detailed results of each model’s performance and their pros and cons will be presented in the conference.

Keywords: acute lymphoblastic leukemia, hybrid model, leukemia diagnostic system, machine learning

Procedia PDF Downloads 187
2428 Cyclocoelids (Trematoda: Echinostomata) from Gadwall Mareca strepera in the South of the Russian Far East

Authors: Konstantin S. Vainutis, Mark E. Andreev, Anastasia N. Voronova, Mikhail Yu. Shchelkanov

Abstract:

Introduction: The trematodes from the family Cyclocoelidae (cyclocoelids) belong to the superfamily Echinostomatoidea infecting air sacs and trachea of wild birds. At present, the family Cyclocoelidae comprises nine valid genera in three subfamilies: Cyclocoelinae (type taxon), Haematotrephinae, and Typhlocoelinae. To our best knowledge, in this study, molecular genetic methods were used for the first time for studying cyclocoelids from the Russian Far East. Here we provide the data on the morphology and phylogeny of cyclocoelids from gadwall from the Russian Far East. The morphological and genetic data obtained for cyclocoelids indicated the necessity to revise the previously proposed classification within the family Cyclocoelidae. Objectives: The first objective was performing the morphological study of cyclocoelids found in M. strepera from the Russian Far East. The second objective is to reconstruct the phylogenetic relationships of the studied trematodes with other cyclocoelids using the 28S gene. Material and methods: During the field studies in the Khasansky district of the Primorsky region, 21 cyclocoelids were recovered from the air sacs of a single gadwall Mareca strepera. Seven samples of cyclocoelids were overstained in alum carmine, dehydrated in a graded ethanol series, cleared in clove oil, and mounted in Canada balsam. Genomic DNA was extracted from four cyclocoelids using the alkaline lysis method HotShot. The 28S rDNA fragment was amplified using the forward primer Digl2 and the reverse primer 1500R. Results: According to morphological features (ovary intratesticular, forming a triangle with the testes), the studied worms belong to the subfamily Cyclocoelinae Stossich, 1902. In particular, the highest morphological similarity was observed in relation to the trematodes of the genus Cyclocoelum Brandes, 1892 – genital pores are pharyngeal. However, the genetic analysis has shown significant discrepancies between the trematodes studied regarding the genus Cyclocoelum. On the phylogenetic tree, these trematodes took the sister position in relation to the genus Morishitium (previously considered in the subfamily Szidatitrematinae). Conclusion: Based on the results of the morphological and genetic studies, cyclocoelids isolated from Mareca strepera are suggested to be described in the previously unknown genus and differentiated from the type genus Cyclocoelum of the type subfamily Cyclocoelinae. Considering the available molecular data, including described cyclocoelids, the family Cyclocoelidae comprises ten valid genera in the three subfamilies mentioned above.

Keywords: new species, trematoda, phylogeny, cyclocoelidae

Procedia PDF Downloads 845
2427 Plasmablastic Lymphoma a New Entity in Patients with HIV Infections

Authors: Rojith K. Balakrishnan

Abstract:

Plasmablastic lymphoma (PBL) is an uncommon, recently described B-cell derived lymphoma that is most commonly seen in patients with Human Immunodeficiency Virus (HIV) infection. Here we report a case of PBL in a 35 year old man with HIV who presented with multiple subcutaneous swellings all over the body and oral mucosal lesions.The biopsy report was suggestive of Diffuse Large B Cell Lymphoma. Immunohistochemistry was done which showed, lymphoma cells, positive for MUM1, CD 138, and VS 38. The proliferation index (MIB) was 95%. Final report was consistent with the diagnosis of Plasmablastic Lymphoma. The lesion completely regressed after treatment with systemic chemotherapy. Up to date, only a few cases of plasmablastic lymphoma have been reported from India. Increased frequency of this lymphoma in HIV patients and rarity of the tumour, along with rapid response of the same to chemotherapy, make this case a unique one. Hence the knowledge about this new entity is important for clinicians who deal with HIV patients.

Keywords: human immunodeficiency virus (HIV), oral cavity lesion, plasmablastic lymphoma, subcutaneous swelling

Procedia PDF Downloads 274
2426 Deregulation of Thorium for Room Temperature Superconductivity

Authors: Dong Zhao

Abstract:

Abstract—Extensive research on obtaining applicable room temperature superconductors meets the major barrier, and the record Tc of 135 K achieved via cuprate has been idling for decades. Even though, the accomplishment of higher Tc than the cuprate was made through pressurizing certain compounds composed of light elements, such as for the LaH10 and for the metallic hydrogen. Room temperature superconductivity under ambient pressure is still the preferred approach and is believed to be the ultimate solution for many applications. While racing to find the breakthrough method to achieve this room temperature Tc milestone in superconducting research, a report stated a discovery of a possible high-temperature superconductor, i.e., the thorium sulfide ThS. Apparently, ThS’s Tc can be at room temperature or even higher. This is because ThS revealed an unusual property of the ‘coexistence of high electrical conductivity and diamagnetism’. Noticed that this property of coexistence of high electrical conductivity and diamagnetism is in line with superconductors, meaning ThS is also at its superconducting state. Surprisingly, ThS owns the property of superconductivity at least at room temperature and under atmosphere pressure. Further study of the ThS’s electrical and magnetic properties in comparison with thorium di-iodide ThI2 concluded its molecular configuration as [Th4+(e-)2]S. This means the ThS’s cation is composed of a [Th4+(e-)2]2+ cation core. It is noticed that this cation core is built by an oxidation state +4 of thorium atom plus an electron pair on this thorium atom that resulted in an oxidation state +2 of this [Th4+(e-)2]2+ cation core. This special construction of [Th4+(e-)2]2+ cation core may lead to the ThS’s room temperature superconductivity because of this characteristic electron lone pair residing on the thorium atom. Since the study of thorium chemistry was carried out in the period of before 1970s. the exploration about ThS’s possible room temperature superconductivity would require resynthesizing ThS. This re-preparation of ThS will provide the sample and enable professionals to verify the ThS’s room temperature superconductivity. Regrettably, the current regulation prevents almost everyone from getting access to thorium metal or thorium compounds due to the radioactive nature of thorium-232 (Th-232), even though the radioactive level of Th-232 is extremely low with its half-life of 14.05 billion years. Consequently, further confirmation of ThS’s high-temperature superconductivity through experiments will be impossible unless the use of corresponding thorium metal and related thorium compounds can be deregulated. This deregulation would allow researchers to obtain the necessary starting materials for the study of ThS. Hopefully, the confirmation of ThS’s room temperature superconductivity can not only establish a method to obtain applicable superconductors but also to pave the way for fully understanding the mechanism of superconductivity.

Keywords: co-existence of high electrical conductivity and diamagnetism, electron pairing and electron lone pair, room temperature superconductivity, the special molecular configuration of thorium sulfide ThS

Procedia PDF Downloads 50
2425 Review of Full Body Imaging and High-Resolution Automatic 3D Mapping Systems for Medical Application

Authors: Jurijs Salijevs, Katrina Bolocko

Abstract:

The integration of artificial intelligence and neural networks has significantly changed full-body imaging and high-resolution 3D mapping systems, and this paper reviews research in these areas. With an emphasis on their use in the early identification of melanoma and other disorders, the goal is to give a wide perspective on the current status and potential future of these medical imaging technologies. Authors also examine methodologies such as machine learning and deep learning, seeking to identify efficient procedures that enhance diagnostic capabilities through the analysis of 3D body scans. This work aims to encourage further research and technological development to harness the full potential of AI in disease diagnosis.

Keywords: artificial intelligence, neural networks, 3D scan, body scan, 3D mapping system, healthcare

Procedia PDF Downloads 103
2424 Remarkable Difference in Neurotoxicity Between Two Phospholipases from Russell's Viper Venom: Insight Through Molecular Approach

Authors: Kalyan S. Ghosh, B. L. Dhananjaya

Abstract:

Snake bite causes fatal injuries in multi-organs and even many deaths due to several adverse physiological effects of various phospholipases (PLA2s) present in snake venom. Though these PLA2s bear highly homologues sequences and also structure but exhibit a different extent of those pharmacological effects. In this study, we have explored the difference in the neurotoxicity of two PLA2 namely PLA2-V, PLA2-VIIIa present in the venom from Vipera russellii. Bioinformatics studies on sequences of these two proteins along with detailed structural comparison enable us to explore the differences unambiguously. The identification of the residues involved in neurotoxicity will further lead towards proper designing of inhibitors against such killing effects of the venom.

Keywords: electrostatic potential, homology modeling, hydrophobicity, neurotoxicity, Phospholipase A2

Procedia PDF Downloads 437
2423 Role-Specific Target-Systems in Professional Bureaucracies: A Qualitative Analysis in the OR

Authors: Kirsten Hoeper, Maike Kriependorf

Abstract:

This paper firstly discusses the initial situation and problems. Afterward, it defines professional bureaucracies and shows their impact for the OR-work. The OR-center and its actors are shown. Finally, the paper provides the empiric design for detecting the target systems of the different work groups within the OR, the quality criteria in qualitative research and empirical results. It is shown that different groups have different targets in their daily work and that helps for a better understanding. More precisely, by detecting the target systems of these experts, we can ‘bridge’ the different points of view to create a common basis for the work in the OR. One of the aims was to find bridges to overcome separating factors. This paper describes the situation in Germany focusing the Hannover Medical School. It can be assumed that the results can be transferred to other countries using the DRG-System (Diagnosis Related Groups).

Keywords: hospital, OR, professional bureaucracies, target systems

Procedia PDF Downloads 292
2422 Mechanical Properties of Biological Tissues

Authors: Young June Yoon

Abstract:

We will present four different topics in estimating the mechanical properties of biological tissues. First we elucidate the viscoelastic behavior of collagen molecules whose diameter is a couple of nanometers. By using the molecular dynamics simulation, we observed the viscoelastic behavior in different pulling velocity. Second, the protein layer, so called ‘sheath’ in enamel microstructure reduces the stress concentration in enamel minerals. We examined the result by using the finite element methods. Third, the anisotropic elastic constants of dentin are estimated by micromechanical analysis and estimated results are close to the experimentally measured data. Last, new formulation between the fabric tensor and the wave velocity is established for calcaneus by employing the poroelasticity. This formulation can be simply used for future experiments.

Keywords: tissues, mechanics, mechanical properties, wave propagation

Procedia PDF Downloads 372
2421 Clinical Characteristics of Autistic children Receiving Care in Rehabilitation Centers in Sana'a City, Yemen

Authors: Hamdan Hamood Aldumaini, Amjad Hussein Meqdam, Shamsaldeen kassim Ali, Hamed Mohammed Al-Yousefi, Haron Ahmed Al-Badawi

Abstract:

Background: Autism Spectrum Disorder (ASD) is a complex developmental challenge characterized by significant impairments in social interaction, communication, and behavioral patterns. Diagnosing ASD is challenging due to the lack of definitive medical tests, making early identification crucial. Therefore, increasing people's awareness about autism leads to early diagnosis and better prognosis. Objective: Our study aims to identify the initial symptoms prompting families to seek medical advice, determine the timeline between symptom onset and formal diagnosis, and explore methods for assessing the severity of ASD. Subjects and Methods: The study design employed was a descriptive cross-sectional design, which was suitable for the nature of the research. The data collection took place from March 5, 2022, to April 5, 2022, in Autism Rehabilitation Centers in Sana'a, Yemen. The study population consisted of all children who were diagnosed with autism and visited Autism rehabilitation centers in Sana'a city. The sample size was determined using Epi info version 7, and a total population of 587 autistic children attending the treatment was calculated, but only 250 children were included in this study (176 were male vs. 74 female). Result: In terms of sociability problems, it was found that a significant proportion of Yemeni children with autism experienced difficulties in this area. Specifically, 39.6% were classified as having severe sociability problems, while 28.4% were classified as having moderate issues. Sensory-cognitive awareness problems were also prevalent among the respondents, with 29.6% exhibiting severe difficulties in this domain. Health and physical problems were identified as significant concerns for Yemeni children with autism. The results indicated that 38.4% of the participants experienced severe health and physical issues. Identifying the first symptoms of autism is crucial for early detection and intervention. According to the study, speech delay was the most commonly observed first abnormality, reported by 71.3% of parents. Communication difficulties with others were the second most noticed abnormality, reported by 54.9% of parents. Repetitive movements were the third most commonly observed abnormality, reported by 18% of parents. Regarding the awareness among parents of ASD, our study showed that a significant portion (62%) of parents lack awareness about Autism Spectrum Disorder (ASD) and its causes. Surprisingly, a majority of these parents (over 80%) believe that autism is a curable condition. Additionally, more than half (51.2%) of the parents surveyed reported insufficient knowledge about medication options available to support therapy and rehabilitation for their autistic children.

Keywords: autism characteristics, rehabilitation centres, yemen, children

Procedia PDF Downloads 44
2420 Targeting Methionine Metabolism In Gastric Cancer; Promising To Improve Chemosensetivity With Non-hetrogeneity

Authors: Nigatu Tadesse, Li Juan, Liuhong Ming

Abstract:

Gastric cancer (GC) is the fifth most common and fourth deadly cancer in the world with limited treatment options at late advanced stage in which surgical therapy is not recommended with chemotherapy remain as the mainstay of treatment. However, the occurrence of chemoresistance as well as intera-tumoral and inter-tumoral heterogeneity of response to targeted and immunotherapy underlined a clear unmet treatment need in gastroenterology. Several molecular and cellular alterations ascribed for chemo resistance in GC including cancer stem cells (CSC) and tumor microenvironment (TME) remodeling. Cancer cells including CSC bears higher metabolic demand and major changes in TME involves alterations of gut microbiota interacting with nutrients metabolism. Metabolic upregulation in lipids, carbohydrates, amino acids, fatty acids biosynthesis pathways identified as a common hall mark in GC. Metabolic addiction to methionine metabolism occurs in many cancer cells to promote the biosynthesis of S-Adenosylmethionine (SAM), a universal methyl donor molecule for high rate of transmethylation in GC and promote cell proliferation. Targeting methionine metabolism found to promotes chemo-sensitivity with treatment non-heterogeneity. Methionine restriction (MR) promoted the arrest of cell cycle at S/G2 phase and enhanced downregulation of GC cells resistance to apoptosis (including ferroptosis), which suggests the potential of synergy with chemotherapies acting at S-phase of the cell cycle as well as inducing cell apoptosis. Accumulated evidences showed both the biogenesis as well as intracellular metabolism of exogenous methionine could be safe and effective target for therapy either alone or in combination with chemotherapies. This review article provides an over view of the upregulation in methionine biosynthesis pathway and the molecular signaling through the PI3K/Akt/mTOR-c-MYC axis to promote metabolic reprograming through activating the expression of L-type aminoacid-1 (LAT1) transporter and overexpression of Methionine adenosyltransferase 2A(MAT2A) for intercellular metabolic conversion of exogenous methionine to SAM in GC, and the potential of targeting with novel therapeutic agents such as methioninase (METase), Methionine adenosyltransferase 2A (MAT2A), c-MYC, methyl like transferase 16 (METTL16) inhibitors that are currently under clinical trial development stages and future perspectives.

Keywords: gastric cancer, methionine metabolism, pi3k/akt/mtorc1-c-myc axis, gut microbiota, MAT2A, c-MYC, METTL16, methioninase

Procedia PDF Downloads 48
2419 Haematological Indices of West African Dwarf Goats Fed Diets Containing Varying Levels of Sodium Humate

Authors: Ubu Isaiah, Gambo D.

Abstract:

Haematological studies are an important diagnosis of nutritional studies. The study investigated the haematological parameters of West African Dwarf (WAD) goats fed a diet containing different levels of sodium humate. Twenty (20) WAD bucks weighing between 8.154 ± 0.340 kg were used for this study. The bucks were randomly allotted to four dietary treatments containing 0, 5, 10, and 15 g/kg diet of sodium humate laid out as a completely randomized design. Data on haematological parameters were obtained and statistically analysed using the generalized linear model (GLM) of the Statistical Package for Social Sciences (SPSS) (version 23). Results showed that sodium humate supplementation (p <0.05) has no significant effect on Neutrophils, Eosinophil, Basophils, and Monocytes, respectively. It was recommended up to 15 g/kg diet supplementation of sodium humate sufficiently enhance the performance of WAD goats as well the improving their haematological indices.

Keywords: haematological indices, goat, sodium humate

Procedia PDF Downloads 98
2418 From the Fields to the Concrete: Urban Development of Campo Mourão

Authors: Caio Fialho

Abstract:

The automobile incentive policy in Brazil since the 1950s creates several problems in its cities, more visible in large centers such as São Paulo or Rio de Janeiro, but also strongly present in smaller cities, resulting in an increase in social and spatial inequality, together with a drop in the quality of life. The analyzed city, Campo Mourão, reflects these policies, a city that initially planned to be compact and walkable took other directions and currently suffers from urban mobility and social inequality in this urban environment, despite being a medium-sized city in Brazil. The research aims to understand and diagnose how these policies shaped the city and what are the results in Brazilian's inland cities. Based on historical, bibliographical, and field research in the city, the result is a diagnosis of the problem faced and how it can be reversed in search of social equality and better quality of life.

Keywords: urban mobility, quality of life, social equality, substantiable

Procedia PDF Downloads 185
2417 Implementation of Clinical Monitoring System of Physiological Parameters

Authors: Abdesselam Babouri, Ahcène Lemzadmi, M Rahmane, B. Belhadi, N. Abouchi

Abstract:

Medical monitoring aims at monitoring and remotely controlling the vital physiological parameters of the patient. The physiological sensors provide repetitive measurements of these parameters in the form of electrical signals that vary continuously over time. Various measures allow informing us about the health of the person's physiological data (weight, blood pressure, heart rate or specific to a disease), environmental conditions (temperature, humidity, light, noise level) and displacement and movements (physical efforts and the completion of major daily living activities). The collected data will allow monitoring the patient’s condition and alerting in case of modification. They are also used in the diagnosis and decision making on medical treatment and the health of the patient. This work presents the implementation of a monitoring system to be used for the control of physiological parameters.

Keywords: clinical monitoring, physiological parameters, biomedical sensors, personal health

Procedia PDF Downloads 473
2416 Application of Nuclear Magnetic Resonance (1H-NMR) in the Analysis of Catalytic Aquathermolysis: Colombian Heavy Oil Case

Authors: Paola Leon, Hugo Garcia, Adan Leon, Samuel Munoz

Abstract:

The enhanced oil recovery by steam injection was considered a process that only generated physical recovery mechanisms. However, there is evidence of the occurrence of a series of chemical reactions, which are called aquathermolysis, which generates hydrogen sulfide, carbon dioxide, methane, and lower molecular weight hydrocarbons. These reactions can be favored by the addition of a catalyst during steam injection; in this way, it is possible to generate the original oil in situ upgrading through the production increase of molecules of lower molecular weight. This additional effect could increase the oil recovery factor and reduce costs in transport and refining stages. Therefore, this research has focused on the experimental evaluation of the catalytic aquathermolysis on a Colombian heavy oil with 12,8°API. The effects of three different catalysts, reaction time, and temperature were evaluated in a batch microreactor. The changes in the Colombian heavy oil were quantified through nuclear magnetic resonance 1H-NMR. The relaxation times interpretation and the absorption intensity allowed to identify the distribution of the functional groups in the base oil and upgraded oils. Additionally, the average number of aliphatic carbons in alkyl chains, the number of substituted rings, and the aromaticity factor were established as average structural parameters in order to simplify the samples' compositional analysis. The first experimental stage proved that each catalyst develops a different reaction mechanism. The aromaticity factor has an increasing order of the salts used: Mo > Fe > Ni. However, the upgraded oil obtained with iron naphthenate tends to form a higher content of mono-aromatic and lower content of poly-aromatic compounds. On the other hand, the results obtained from the second phase of experiments suggest that the upgraded oils have a smaller difference in the length of alkyl chains in the range of 240º to 270°C. This parameter has lower values at 300°C, which indicates that the alkylation or cleavage reactions of alkyl chains govern at higher reaction temperatures. The presence of condensation reactions is supported by the behavior of the aromaticity factor and the bridge carbons production between aromatic rings (RCH₂). Finally, it is observed that there is a greater dispersion in the aliphatic hydrogens, which indicates that the alkyl chains have a greater reactivity compared to the aromatic structures.

Keywords: catalyst, upgrading, aquathermolysis, steam

Procedia PDF Downloads 110
2415 Variation of Inductance in a Switched-Reluctance Motor under Various Rotor Faults

Authors: Muhammad Asghar Saqib, Saad Saleem Khan, Syed Abdul Rahman Kashif

Abstract:

In order to have higher efficiency, performance and reliability the regular monitoring of an electrical motor is required. This article presents a novel view of the air-gap magnetic field analysis of a switched reluctance motor under rotor cracks and rotor tilt along its shaft axis. The fault diagnosis is illustrated on the basis of a 3-D model of the motor using finite element analysis (FEA). The analytical equations of flux linkages have been used to determine the inductance. The results of the 3-D finite element analysis on a 6/4 switched reluctance motor (SRM) shows the variation of mutual inductance with the tilting of the rotor shaft and cracked rotor conditions. These results present useful information regarding the detection of shaft tilting and cracked rotors.

Keywords: switched reluctance motor, finite element analysis, cracked rotor, 3-D modelling of a srm

Procedia PDF Downloads 664
2414 Precocious Puberty Due to an Autonomous Ovarian Cyst in a 3-Year-Old Girl: Case Report

Authors: Aleksandra Chałupnik, Zuzanna Chilimoniuk, Joanna Borowik, Aleksandra Borkowska, Anna Torres

Abstract:

Background: Precocious puberty is the occurrence of secondary sexual characteristics in girls before the age of 8. The diverse etiology of premature puberty is crucial to determine whether it is true precocious puberty, depending on the activation of the hypothalamic-pituitary-gonadal axis, or pseudo-precocious, which is independent of the activation of this axis. Whatever the cause, premature action of the sex hormones leads to the common symptoms of various forms of puberty. These include the development of sexual characteristics, acne, acceleration of growth rate and acceleration of skeletal maturation. Due to the possible genetic basis of the disorders, an interdisciplinary search for the cause is needed. Case report: The case report concerns a patient of a pediatric gynecology clinic who, at the age of two years, developed advanced thelarhe (M3) and started recurrent vaginal bleeding. In August 2019, gonadotropin suppression initially and after LHRH stimulation and high estradiol levels were reported at the Endocrinology Department. Imaging examinations showed a cyst in the right ovary projection. The bone age was six years. The entire clinical picture indicated pseudo- (peripheral) precocious in the course of ovarian autonomic cyst. In the follow-up ultrasound performed in September, the image of the cyst was stationary and normalization of estradiol levels and clinical symptoms was noted. In December 2019, cyst regression and normal gonadotropin and estradiol concentrations were found. In June 2020, white mucus tinged with blood on the underwear, without any other disturbing symptoms, was observed for several days. Two consecutive USG examinations carried out in the same month confirmed the change in the right ovary, the diameter of which was 25 mm with a very high level of estradiol. Germinal tumor markers were normal. On the Tanner scale, the patient scored M2P1. The labia and hymen had puberty features. The correct vaginal entrance was visible. Another active vaginal bleeding occurred in the first week of July 2020. The considered laparoscopic treatment was abandoned due to the lack of oncological indications. Treatment with Tamoxifen was recommended in July 2020. In the initiating period of treatment, no maturation progression, and even reduction of symptoms, no acceleration of growth and a marked reduction in the size of the cysts were noted. There was no bleeding. After the size of the cyst and hormonal activity increased again, the treatment was changed to Anastrozole, the effect of which led to a reduction in the size of the cyst. Conclusions: The entire clinical picture indicates alleged (peripheral) puberty. Premature puberty in girls, which is manifested as enlarged mammary glands with high levels of estrogens secreted by autonomic ovarian cysts and prepubertal levels of gonadotropins, may indicate McCune-Albright syndrome. Vaginal bleeding may also occur in this syndrome. Cancellation of surgical treatment of the cyst made it impossible to perform a molecular test that would allow to confirm the diagnosis. Taking into account the fact that cysts are often one of the first symptoms of McCune-Albrigt syndrome, it is important to remember about multidisciplinary care for the patient and careful search for skin and bone changes or other hormonal disorders.

Keywords: McCune Albrigth's syndrome, ovarian cyst, pediatric gynaecology, precocious puberty

Procedia PDF Downloads 190
2413 Characterization of Leakage Current on the Surface of Porcelain Insulator under Contaminated Conditions

Authors: Hocine Terrab , Abdelhafid Bayadi, Adel Kara, Ayman El-Hag

Abstract:

Insulator flashover under polluted conditions has been a serious threat on the reliability of power systems. It is known that the flashover process is mainly affected by the environmental conditions such as; the pollution level and humidity. Those are the essential parameters influencing the wetting process. This paper presents an investigation of the characteristics of leakage current (LC) developed on the surface of porcelain insulator at contaminated conditions under AC voltage. The study is done in an artificial fog chamber and the LC is characterized for different stages; dry, wetted and presence of discharge activities. Time-frequency and spectral analysis are adopted to calculate the evolution of LC characteristics with various stages prior to flashover occurrence. The preliminary results could be used in analysing the LC to develop more effective diagnosis of early signs of dry band arcing as an indication for insulation washing.

Keywords: flashover, harmonic components, leakage current, phase angle, statistical analysis

Procedia PDF Downloads 432
2412 DFT Study of Hoogsteen-Type Base Pairs

Authors: N. Amraoui, D. Hammoutene

Abstract:

We have performed a theoretical study using dispersion-corrected Density Functional Methods to evaluate a variety of artificial nucleobases as candidates for metal-mediated Hoogsteen-type base pairs. We focus on A-M-T Hoogsteen-type base pair with M=Co(II), Ru(I), Ni(I). All calculations are performed using (ADF 09) program. Metal-mediated Hoogsteen-type base pairs are studied as drug candidates, their geometry optimizations are performed at ZORA/TZ2P/BLYP-D level. The molecular geometries and different energies as total energies, coordination energies, Pauli interactions, orbital interactions and electrostatic energies are determined.

Keywords: chemistry, biology, density functional method, orbital interactions

Procedia PDF Downloads 284