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Articles 1 - 30 of 48
Full-Text Articles in Chemistry
Mass Spectra Of Mesonic Molecules At Finite Temperature, Arezu Jahanshir, Mohammad Reza Soltani
Mass Spectra Of Mesonic Molecules At Finite Temperature, Arezu Jahanshir, Mohammad Reza Soltani
Karbala International Journal of Modern Science
At a finite temperature, exotic hadronic systems, mass spectrum was studied using the quark structure and the radial Schrödinger equation with the Cornell interaction potential representing the hadronic interaction. The projective unitary representation has been used in the study of hadronic ground states in physics. A relativistic bound state's mass spectrum with temperature dependence is shown to have a unique feature. The resulting values are compared to experimental and theoretical values, and the study showed a high level of conformity with additional values wherever feasible.
Efficiency Of +Idonblender Photogrammetric Tool In Facial Prosthetics Rehabilitation – An Evaluation Study, Mohammed R. Falih, Fanar M. Abed, Rodrigo Salazar-Gamarra, Luciano Lauria Dib
Efficiency Of +Idonblender Photogrammetric Tool In Facial Prosthetics Rehabilitation – An Evaluation Study, Mohammed R. Falih, Fanar M. Abed, Rodrigo Salazar-Gamarra, Luciano Lauria Dib
Karbala International Journal of Modern Science
Several open-source 3D modeling software tools have recently been featured to reconstruct a 3D image-based model using Structure from Motion (SfM) algorithms such as +IDonBlender. It is, therefore, necessary to evaluate the accuracy of the models extracted from this tool to prove effectiveness for different applications. This paper aims to evaluate the +IDonBlender methodology tool in rehabilitating facial deformations. +IDonBlender is an add-on tool programmed within Blender software and designed for medical applications. In this research, two individuals from different genders have volunteered to contribute to this study, one with severe facial deformation and the other is healthy with no …
Proposed Hybrid Correlationfeatureselectionforestpanalizedattribute Approach To Advance Idss, Doaa Nteesha Mhawi, Prof. Soukaena H. Hashem
Proposed Hybrid Correlationfeatureselectionforestpanalizedattribute Approach To Advance Idss, Doaa Nteesha Mhawi, Prof. Soukaena H. Hashem
Karbala International Journal of Modern Science
NetworkIntrusionDetectionSystem(NIDS), widely used network infrastructure. Although many datamining has been used to increase the effectiveness of IDSs, current ID still struggle to perform well. therfore; proposed a new NIDS focused on feature_selection. The proposed CorrelationFeatureSelection_ForestPanalizedAttributes(CFS_FPA) used for dimensionality_reduction and selects the optimal_subset. based on two steps: first check each feature with a target(class) and choose only features that most effective by applying CFS filter using a statistical_method, then applied FPA to select only features will enhance ID and reduce_dimensionality. proposal tested with the NSLKDD experimental results of accuracy 0.997% and 0.004 FAR, wherein UNSWNB15_dataset accuracy and FAR are 0.995%, 0.008 …
Analysis Of Modern Communication Protocols For Iot Applications, Neerendra Kumar, Pragti Jamwal
Analysis Of Modern Communication Protocols For Iot Applications, Neerendra Kumar, Pragti Jamwal
Karbala International Journal of Modern Science
To facilitate increasing interactions of machines, various protocols are building up for IoT applications. Safeguarding communication among devices is necessary. In this paper, various protocols have been studied and compared using six parameters: Communication overhead, Security, Packet Loss, Throughput, Bandwidth and Support to QoS. LIDOR is found as the most successful communication protocol. A tabulated comparison of various communication protocols have been provided by comparing the parameters. Further, six star rating for the various protocols have been proposed. The study shows that LIDOR increases reliability under DoS attacks. Considering the existing literature, new research gaps and challenges have been presented.
The Effect Of Diode Laser On The Life And Appearance Of White Ant (Psammotermes Hypostoma), Estabraq Mahmood Mahdi Msc, Sahar Naji Rashid Msc., Saeed Maher Lafta Ph.D., Arshad Mahdi Hamad Msc
The Effect Of Diode Laser On The Life And Appearance Of White Ant (Psammotermes Hypostoma), Estabraq Mahmood Mahdi Msc, Sahar Naji Rashid Msc., Saeed Maher Lafta Ph.D., Arshad Mahdi Hamad Msc
Karbala International Journal of Modern Science
This work focused on studying effect of diode laser on external appearance of white ants, and finding the percentage of mortality resulting from this beam of (650nm),(5mW),exposure times (60,70,80,90,100)sec at (3,5)cm for each exposure. The results recorded showed a clear increase in death rates, and increase in deformations as laser exposure times increased (higher percentage at lower distance), where laser was used to capture results of this therapeutic effect after passage time periods (12,24,48,72)hours. These results, show laser thermal effects resulting from its interaction with tissues, thermal propagation leads to ravage to the structures, thus to an increase death rates.
Calculation And Comparison Of Certain Physical Properties Of Sample Irregular Galaxies With The Milky Way Galaxy, Hasanain Hassan Al-Dahlaki Msc
Calculation And Comparison Of Certain Physical Properties Of Sample Irregular Galaxies With The Milky Way Galaxy, Hasanain Hassan Al-Dahlaki Msc
Karbala International Journal of Modern Science
Irregular galaxies often include a mix of old and young celestial populations, as well as dust and gas. This study makes an early effort at the morphological classification of irregular galaxies. These sources have been chosen from (70) irregular galaxies data samples from a Catalogue survey. We present a statistical analysis of the physical properties for the chosen data from the database and a collection of tools that used to study the physics of galaxies and cosmology HYPERLEDA (http://atlas.obshp.fr/hyperleda/) and NASA /IPAC Extragalactic Database NED (https://ned.ipac.caltech.edu/) survey.
Seasonal Variation Of Microbiota In Shank Acanthopagrus Latus Living In Both Brackish And Fresh Water, Ali A. Al-Hisnawi Ph.D., Jassim M. Mustafa, Yass K. Yasser, Khalid A. Hussain, Ameera M. Jabur
Seasonal Variation Of Microbiota In Shank Acanthopagrus Latus Living In Both Brackish And Fresh Water, Ali A. Al-Hisnawi Ph.D., Jassim M. Mustafa, Yass K. Yasser, Khalid A. Hussain, Ameera M. Jabur
Karbala International Journal of Modern Science
The present study was conducted to monitor the microbiota in the posterior intestine of Shank fish living in the river (fresh water) and Al-Razzaza lake (salt or brackish water) in Kerbala, Iraq. Cultivable bacteria were calculated and identified from specimens obtained from the posterior intestine of mucosa (PM) and digesta (PD) during summer and winter seasons. The total culturable bacteria (TCB) of bacteria isolated from both intestinal regions from fresh water fish during summer time were higher than counterparts in winter time. In contrast, the TVC of bacteria isolated from the PM from salt water fish during winter time were …
Evaluation Of The Healing Activity Of Cucurbita Spp. Leaf And Seed Extracts On Experimental Thermal Burns, Sanaa Jameel Thamer Ph.D., Prof. Maha Khalil Ibrahim, Dr. Khalid Shanshal Alnema
Evaluation Of The Healing Activity Of Cucurbita Spp. Leaf And Seed Extracts On Experimental Thermal Burns, Sanaa Jameel Thamer Ph.D., Prof. Maha Khalil Ibrahim, Dr. Khalid Shanshal Alnema
Karbala International Journal of Modern Science
Burns are the most common skin injuries associated with many complications and high incidences of wound infections. Many compounds of plant products have been assessed to accelerate wound healing or reduce contamination. The possible healing effect of two Cucurbita spp. in skin burns was investigated. Cucurbita maxima and Cucurbita pepo leaves and seeds were extracted using ethanol and analyzed by gas chromatography–mass spectrometry. Second-degree burn wounds were made on laboratory rats, and the burn wounds were applied topically with extracts for 14 days and silver sulfadiazine (SS) for comparison. Serum vascular endothelial growth factor (VEGF) was analyzed post-treatment. Hydroxyproline content …
Energy Conservation Approach Of Wireless Sensor Networks For Iot Applications, Suha Abdulhussein Abdulzahra Msc, Ali Kadhum M. Al-Qurabat Ph.D., Prof. Dr. Ali Kadhum Idrees
Energy Conservation Approach Of Wireless Sensor Networks For Iot Applications, Suha Abdulhussein Abdulzahra Msc, Ali Kadhum M. Al-Qurabat Ph.D., Prof. Dr. Ali Kadhum Idrees
Karbala International Journal of Modern Science
Wireless Sensor Network is one of the most important contributors to IoT and performs significant role in people's lives due to its extensive use in many applications. Energy-saving is essential since sensor nodes are working by their restricted battery. In this article, data reduction method proposed to work at Gateway level of network. In GW, proposed method works as filtering via enabling GW to identify, then remove, sets of data that are redundant and produced by neighboring nodes. Principle idea of method recommended at this level is to exploit the advantage of spatial correlation between sensors to minimize energy depletion.
Biosynthesis, Characterization And Antiproliferative Activity Of Green Synthesized Gold Nanoparticles Using Lantadene A Extracted From Lantana Camara, Dawood Ali Salim Dawood, Lee Suan Chua Ph.D, Tian Swee Tan Ph.D, Ahmed F. Alshemary Ph.D
Biosynthesis, Characterization And Antiproliferative Activity Of Green Synthesized Gold Nanoparticles Using Lantadene A Extracted From Lantana Camara, Dawood Ali Salim Dawood, Lee Suan Chua Ph.D, Tian Swee Tan Ph.D, Ahmed F. Alshemary Ph.D
Karbala International Journal of Modern Science
This study was focused on the biosynthesis of gold nanoparticles loaded with lantadene A (LA-AuNPs) from Lantana camara extract and the antiproliferative effects on prostate cancer cells (LNCaP). The synthesized LA-AuNPs had smooth surface, and nearly spherical in shape (67.94 nm) with the zeta potential (-30.11±0.83 mV). LAAuNPs showed a dose dependent cytotoxic activity with IC50, 126.82 µg/mL against LNCaP, but non-cytotoxic to normal prostate cells. The intrinsic pathway of apoptosis was caused by the increase of caspases-3/7 and -9 activity and cell cycle arrest at the G0/G1 phase. Therefore, LA-AuNPs could be a potent lead to inhibit LNCaP
An Online E-Voting System Based On An Adaptive Ledger With Singular Value Decomposition Technique, Rihab Habeeb Sahib, Prof. Dr. Eman Salih Al-Shamery
An Online E-Voting System Based On An Adaptive Ledger With Singular Value Decomposition Technique, Rihab Habeeb Sahib, Prof. Dr. Eman Salih Al-Shamery
Karbala International Journal of Modern Science
Regular E-voting systems for elections may count the votes in less time,less cost,save the privacy of citizens,but still considered risky as votes can be tampered.E-voting systems based on a network distributed ledger show fast results,more trusted,save privacy,cannot be tampered,and distributed in which no central organization controls the system.This paper illustrate an e-voting system to solve the challenge of a massive ledger that is distributed among network-nodes using a data reduction technique as a security-matching-tool,singular value decomposition(SVD) that handle a copy of election results in another form and matched with the SQL-database results to announce a successful election-event representing a transparency-powerful-secured-system
Detecting Malicious Dns Queries Over Encrypted Tunnels Using Statistical Analysis And Bi-Directional Recurrent Neural Networks, Mohammad Al-Fawa'reh, Zain Ashi, Mousa Tayseer Jafar
Detecting Malicious Dns Queries Over Encrypted Tunnels Using Statistical Analysis And Bi-Directional Recurrent Neural Networks, Mohammad Al-Fawa'reh, Zain Ashi, Mousa Tayseer Jafar
Karbala International Journal of Modern Science
The exponential rise in the number of malicious threats targeting computer networks and digital services puts network infrastructure in jeopardy. Domain name protocol attacks are one of the most pervasive network attacks posing a threat to networks, whereby attackers send harmful information to the network; this type of threat is identified as DNS tunneling. The DNS protocol has recently gained increased attention from cyber-attackers, targeting organizations with a web presence or reliance on e-commerce businesses. Cyber-attackers can subtly exploit the contents of encrypted DNS packets that are sent across covert network tunnels, which are difficult for firewalls and blacklist detection …
Artificial Intelligence For Para Rubber Identification Combining Five Machine Learning Methods, Chairote Yaiprasert Ph.D.
Artificial Intelligence For Para Rubber Identification Combining Five Machine Learning Methods, Chairote Yaiprasert Ph.D.
Karbala International Journal of Modern Science
This study aims to identify Para rubber species using a combination of five machine learning techniques to classify leaf images. The learning process is defined using a dataset for each classification method. Approximately 1,472 leaf images are prepared consisting of various sizes, shapes, quality provided for the model. The classification indicators are defined with the help of an algorithm to identify at least three of the top five potential classification outcomes. The algorithm accurately predicts 100% of the five classification methods. Methods can provide precise and rapid classification of large quantities, without the need for image preprocessing prior to classification.
Synergistic Extraction Of Silver From Nitric Acid Medium With Dithizone In The Presence Of A Secondary Amine- Amberlite La-2 Using 110mag-Radioisotope, Madhusudan Mandal Ph.D.
Synergistic Extraction Of Silver From Nitric Acid Medium With Dithizone In The Presence Of A Secondary Amine- Amberlite La-2 Using 110mag-Radioisotope, Madhusudan Mandal Ph.D.
Karbala International Journal of Modern Science
Synergistic extraction of silver has been investigated in the presence of two different kinds of extractants, one of which is a chelating ligand, dithizone and the other is a long-chain secondary amine amberlite LA-2 at pH 3.0 using a radiotracer technique. The apparent formation constant, overall equilibrium constant and adduct formation constants were calculated from distribution coefficients. Interestingly, it was observed that the adduct formation constant is too high when the ligand concentration is increased by keeping the amine concentration fixed at 0.044 M compared to that obtained when the ligand concentration is kept fixed at 8.74×10-4 M.
Rapid Method For Consistency And Concentration Reporting Of Cannabidiol Using 1H-Nmr And Computer-Assisted Chemical Software, Michael A. Fernando
Rapid Method For Consistency And Concentration Reporting Of Cannabidiol Using 1H-Nmr And Computer-Assisted Chemical Software, Michael A. Fernando
University Honors Theses
An integrated computational method was demonstrated with hemp-derived Cannabidiol for an assessment of its purity and concentration. The sample was structurally verified, high purity, and 2.98 mmol/L in dissolved DMSO. The method presented is a general approach to assessing purity and concentration for any small organic molecule in CMC-Assist.
Molecular Dynamics Simulations Of Vibrational Infrared And Raman Spectra Of H5o2+, Oluwaseun Omodemi, Ivonne Meares, Gabriella Garofalo, Martina Kaledin
Molecular Dynamics Simulations Of Vibrational Infrared And Raman Spectra Of H5o2+, Oluwaseun Omodemi, Ivonne Meares, Gabriella Garofalo, Martina Kaledin
Symposium of Student Scholars
We report infrared (IR) and Raman vibrational spectra of H5O2+ protonated water dimer using computational chemistry methods, the normal mode analysis (NMA), and molecular dynamics (MD) simulations. Various computational methods and basis sets were used. We also located the H5O2+ stationary points on the potential energy surface using the Gaussian 16 program. The H5O2+ Zundel complex serves as a benchmark system to study the proton transfer process. We also investigated IR and Raman intensities of other deuterated analogs, such as D5O2+, D4 …
Statistical Potentials For Rna-Protein Interactions Optimized By Cma-Es, Takayuki Kimura, Nobuaki Yasuo, Masakazu Sekijima, Brooke Lustig
Statistical Potentials For Rna-Protein Interactions Optimized By Cma-Es, Takayuki Kimura, Nobuaki Yasuo, Masakazu Sekijima, Brooke Lustig
Faculty Research, Scholarly, and Creative Activity
Characterizing RNA-protein interactions remains an important endeavor, complicated by the difficulty in obtaining the relevant structures. Evaluating model structures via statistical potentials is in principle straight-forward and effective. However, given the relatively small size of the existing learning set of RNA-protein complexes optimization of such potentials continues to be problematic. Notably, interaction-based statistical potentials have problems in addressing large RNA-protein complexes. In this study, we adopted a novel strategy with covariance matrix adaptation (CMA-ES) to calculate statistical potentials, successfully identifying native docking poses.
Molecular Dynamics Simulations Of Self-Assemblies In Nature And Nanotechnology, Phu Khanh Tang
Molecular Dynamics Simulations Of Self-Assemblies In Nature And Nanotechnology, Phu Khanh Tang
Dissertations, Theses, and Capstone Projects
Nature usually divides complex systems into smaller building blocks specializing in a few tasks since one entity cannot achieve everything. Therefore, self-assembly is a robust tool exploited by Nature to build hierarchical systems that accomplish unique functions. The cell membrane distinguishes itself as an example of Nature’s self-assembly, defining and protecting the cell. By mimicking Nature’s designs using synthetically designed self-assemblies, researchers with advanced nanotechnological comprehension can manipulate these synthetic self-assemblies to improve many aspects of modern medicine and materials science. Understanding the competing underlying molecular interactions in self-assembly is always of interest to the academic scientific community and industry. …
Evaluation Of Wind Data Reliability By Using Logarithmic And Power Laws: A Case Study In Southern Iraq, Ahmed B. Khamees, Saif F. Yaseen, Khalid S. Heni, Mudar Ahmed Abdulsattar
Evaluation Of Wind Data Reliability By Using Logarithmic And Power Laws: A Case Study In Southern Iraq, Ahmed B. Khamees, Saif F. Yaseen, Khalid S. Heni, Mudar Ahmed Abdulsattar
Karbala International Journal of Modern Science
In this study, two sites were investigated in the southern region of Iraq: Ali AL-Gharbi and AL-Salman in Mesan and AL-Muthana provinces, respectively. A theoretical extrapolation between wind speed and height was carried out for both locations each month using the Logarithmic Law. Power Law was also applied to achieve calculations of wind shear coefficient (α) by using the actual data collected from the meteorological mast installed in each site at three levels of 10 m, 30 m, and 50 m, at an interval of ten minutes. To compare the effects of each law, two laws are employed.
Polystyrene Molecular Weight Determination Of Submicron Particles Shell, Airat Z. Sakhabutdinov, Safaa.M.R.H. Hussein, Alsu R. Ibragimova Ph.D., Vladimir Kuklin Ph.D., Maxim Petrovich Danilaev, L.Y. Zaharova
Polystyrene Molecular Weight Determination Of Submicron Particles Shell, Airat Z. Sakhabutdinov, Safaa.M.R.H. Hussein, Alsu R. Ibragimova Ph.D., Vladimir Kuklin Ph.D., Maxim Petrovich Danilaev, L.Y. Zaharova
Karbala International Journal of Modern Science
The method of determination of the molecular weight of the polystyrene, which is formed as the shell on the surfaces of submicron aluminum oxide particles is considered in the paper. This method is based on the sedimentation of submicron particles, covered by polymer molecules, in a solvent for polystyrene. It is shown that the average polystyrene molecular weight is 39500±11250 amu, when the polymer shells on the surfaces of submicron particles (Al2O3) are formed by the vapor-phase method.
Adaptive Reconstruction Of The Heterogeneous Scan Line Etm+ Correction Technique, Heba Kh. Abbas, Salema S. Salman, Rash Awad Abtan, Anwar H. Al-Saleh, Ali A. Al-Zuky
Adaptive Reconstruction Of The Heterogeneous Scan Line Etm+ Correction Technique, Heba Kh. Abbas, Salema S. Salman, Rash Awad Abtan, Anwar H. Al-Saleh, Ali A. Al-Zuky
Karbala International Journal of Modern Science
ETM+ is a land-imaging sensor with great and wide use in many fields, however, after May 2003, because of a technical defect in the sensor´s system scan line corrector SLC, it started giving images of earth containing black gap lines at a 22% rate. These gaps made the process of analyzing and extracting accurate information from these images difficult and complicated. Therefore, scientists have developed many techniques to remove the gap lines from all ETM+ band-images and complete the missing data. In this study, three different ETM+ time images with a 16-day interval between them were used to fill gap …
Two-Dimensional Quantitative Profiling Of Cell Morphology With Serous Effusion By Unsupervised Machine Learning Analysis, Safaa Al-Qaysi Ph.D., Ding Dai Md Ph.D., Heng Hong Md Ph.D., Yuhua Wen Ph.D., X.H. Hu Ph.D.
Two-Dimensional Quantitative Profiling Of Cell Morphology With Serous Effusion By Unsupervised Machine Learning Analysis, Safaa Al-Qaysi Ph.D., Ding Dai Md Ph.D., Heng Hong Md Ph.D., Yuhua Wen Ph.D., X.H. Hu Ph.D.
Karbala International Journal of Modern Science
Cytological evaluation of serous effusion specimens is an important part of cancer diagnosis. In this study we performed two-dimensional (2D) morphometric features and clustering analysis for development of useful techniques for identification and differentiation of malignant and begin cells in serous effusion specimens extracted from ten patients with clinical symptoms of pleural and peritoneal effusion. Our findings show that the two-dimensional (2D) morphometric features and clustering analysis are useful techniques for identification and differentiation of malignant and begin cells in serous effusion specimens, which can lead to development of new methods for rapid cells profiling in clinical application.
Molecular Vibrations Of Symmetric Molecules: Raman Scattering Driven Molecular Dynamics Method, Martina Kaledin, Dominick Pierre-Jacques, Ciara Tyler, Jason Dyke
Molecular Vibrations Of Symmetric Molecules: Raman Scattering Driven Molecular Dynamics Method, Martina Kaledin, Dominick Pierre-Jacques, Ciara Tyler, Jason Dyke
Symposium of Student Scholars
This project focuses on developing a novel computational technique to study molecular vibrations through infrared (IR) and Raman scattering Driven Molecular Dynamics (DMD) method. While the main criterion for IR absorption is a net change in the dipole moment in a molecule as it vibrates, presently we wish to predict and analyze vibrational spectra to study symmetric vibrational modes that are IR inactive or weakly active while strongly Raman active. A newly developed method was tested on CO2, H2O, CH4, and C20 molecules. Students optimized the molecular structures, obtained vibrational frequencies, and IR …
Probing Structure And Energetics Of Proton-Bound Complexes N2…Hco+ And N2h+…Oc Using Computational Chemistry Methods, Antonio Barrios, Dalton Boutwell, Onyi Okere, Monique Olocha, Oluwaseun Omodemi, Alexander Toledo, Antonio Barrios
Probing Structure And Energetics Of Proton-Bound Complexes N2…Hco+ And N2h+…Oc Using Computational Chemistry Methods, Antonio Barrios, Dalton Boutwell, Onyi Okere, Monique Olocha, Oluwaseun Omodemi, Alexander Toledo, Antonio Barrios
Symposium of Student Scholars
N2…HCO+ and N2H+…OC are predicted to exist in interstellar clouds. These complexes involve HCO+ and N2H+ fragments that are bound to N2 and CO, respectively using hydrogen-bonded interaction. The reason these molecules are important is that the existence of nitrogen can be measured indirectly through ion-molecular complexes studied in this work. The measured vibrational spectra of molecules is an excellent way to characterize and detect molecules. We used B3LYP, MP2, and CCSD(T) computational methods to predict the structure and vibrational frequencies of N2…HCO+ and N …
Theoretical Study On The Isomerization And Detection Of N2h+…Oc Complex In Interstellar Clouds, Dalton Boutwell, Martina Kaledin
Theoretical Study On The Isomerization And Detection Of N2h+…Oc Complex In Interstellar Clouds, Dalton Boutwell, Martina Kaledin
Symposium of Student Scholars
In this study, we characterize N2H+…OC linear complex using Driven Molecular Dynamics (DMD) and Vibrational Self-Consistent Field Theory (VSCF) methods due to its relevance in astrochemistry. A central challenge is the detection of the molecular complex in interstellar media (ISM). Computational chemistry approaches can predict vibrational spectra, hence facilitate prediction of its existence and stability in the ISM. N2H+…OC involves the proton transfer process via hydrogen bonding interaction. Proton motion is highly anharmonic, therefore facing a significant challenge to characterize it accurately. Quantum mechanical variational methods are popular among many theoretical chemists …
Computational Approaches For Screening Drugs For Bioactivation, Reactive Metabolite Formation, And Toxicity, Noah Flynn
Computational Approaches For Screening Drugs For Bioactivation, Reactive Metabolite Formation, And Toxicity, Noah Flynn
Arts & Sciences Electronic Theses and Dissertations
Cytochrome P450 enzymes aid in the elimination of a preponderance of small molecule drugs, but can generate reactive metabolites that may adversely conjugate to protein and DNA, in a process known as bioactivation, and prompt adverse reaction, drug candidate attrition, or market withdrawal. Experimental assays are low-throughput and expensive to perform, so they are often reserved until later stages of the drug development pipeline when the drug candidate pools are already significantly narrowed. Reactive metabolites also elude in vivo detection, as they are transitory and generally do not circulate. In contrast, computational methods are high-throughput and cheap to screen millions …
Automated Parsing Of Flexible Molecular Systems Using Principal Component Analysis And K-Means Clustering Techniques, Matthew J. Nwerem
Automated Parsing Of Flexible Molecular Systems Using Principal Component Analysis And K-Means Clustering Techniques, Matthew J. Nwerem
Computational and Data Sciences (MS) Theses
Computational investigation of molecular structures and reactions of biological and pharmaceutical interests remains a grand scientific challenge due to the size and conformational flexibility of these systems. The work requires parsing and analyzing thousands of conformations in each molecular state for meaningful chemical information and subjecting the ensemble to costly quantum chemical calculations. The current status quo typically involves a manual process where the investigator must look at each conformation, separating each into structural families. This process is time-intensive and tedious, making this process infeasible in some cases, and limiting the ability of theoreticians to study these systems. However, the …
Identification Of Chemical Structures And Substructures Via Deep Q-Learning And Supervised Learning Of Ftir Spectra, Joshua D. Ellis
Identification Of Chemical Structures And Substructures Via Deep Q-Learning And Supervised Learning Of Ftir Spectra, Joshua D. Ellis
MSU Graduate Theses
Fourier-transform infrared (FTIR) spectra of organic compounds can be used to compare and identify compounds. A mid-FTIR spectrum gives absorbance values of a compound over the 400-4000 cm-1 range. Spectral matching is the process of comparing the spectral signature of two or more compounds and returning a value for the similarity of the compounds based on how closely their spectra match. This process is commonly used to identify an unknown compound by searching for its spectrum’s closes match in a database of known spectra. A major limitation of this process is that it can only be used to identify …