Chemistry Commons^™

Kinetic Study For The Effect Of New Inhibitors On The Activity Of Purified Gpt From Blood Of Cardiovascular Patients, Firas Maher

Karbala International Journal of Modern Science

In this study several biochemical parameters for cardiovascular patients have been measured CK-MB ,LDH ,GPT and GOT in addition to lipid profile , MDA ,Vitamin C and Vitamin E . New derivatives of ascorbic acid have been synthesized and tested to inhibit the purified GPT from the blood of cardiovascular patients Glutamate pyruvate transaminase (GPT) was purified from cardiovascular patients using ammonium sulphate salt for precipitation then dialysed using 0.1 M Tris-HCL buffer pH7.8 , then filtrated by gel filtration chromatography using Sephadex G-100 , followed by electrophoresis using poly acrylamide – bis acrylamide and sodium dodecyl sulphate (SDS). Derivatives …

Neighborhoods And Partial Sums Of A New Class Of Meromorphic Multivalent Functions Defined By Fractional Calculus, Aqeel Ketab Al-Khafaji, Waggas Galib Atshan, Salwa Salman Abed

Karbala International Journal of Modern Science

In this paper, we introduce and study a new class A^* (λ,μ,ν,η,p,ζ,τ) of meromorphic multivalent functions defined by fractional calculus operator of the punctured unit disc U^*. On this class we obtain several results like, coefficient inequality, modified Hadamard product, (N,δ)- neighborhood, partial sums, convex linear combination and integral operator.

Biomedical Applications Of Chasmanthera Dependens Stem Extract Mediated Silver Nanoparticles As Antimicrobial, Antioxidant, Anticoagulant, Thrombolytic, And Larvicidal Agents, Daniel Ayandiran Aina, Oluwafayoke Owolo, Agbaje Lateef, Folasade O. Aina, Abbas Saeed Hakeem, Morenike Adeoye-Isijola, Victor Okon, Tesleem B. Asafa, Joseph Adetunji Elegbede, Olumide D. Olukanni, Isaac Adediji

Karbala International Journal of Modern Science

The stem extract of Chasmanthera dependens was used in the biofabrication of silver nanoparticles (AgNPs) in this study. The AgNPs was characterised using UV-visible spectroscopy, Field Emission Scanning Electron Microscope (FESEM), EDX, and the Fourier Transform Infrared Spectroscopy (FTIR). Antibacterial, antioxidant, anticoagulant, thrombolytic and larvicidal activities of the biosynthesised nanoparticles were carried out. There was a peak at 418 nm with a strong silver peak observed around 2.7KeV when the EDX analysis was carried out. The FESEM showed a large number of cubically shaped nanoparticles with sizes ranging from 24.53 to 92.38 nm. CDE-AgNPs was effective against Klebsiella pneumoniae at …

Editorial Board

Karbala International Journal of Modern Science

No abstract provided.

Using Forensics To Introduce Ir Spectroscopy & Molecular Modeling, Joseph T. Golab

Faculty Publications & Research

A student activity is reported that analyzes “medical evidence” with experimental and computational methods. The lesson demonstrates benefits of solving practical problems with integrated tools.

Reduction Of Order: Analytical Solution Of Film Formation In The Electrostatic Rotary Bell Sprayer, Mark Doerre, Nelson Akafuah

Institute of Research for Technology Development Faculty Publications

This brief paper explains the slight differences in governing equations for a fluid film in a spinning cone, and the mechanism that reduces the order of a solution. Spinning cones with a centrally supplied fluid that spreads over its inner surface as a thin film have been the subject of interest for many years. Though often cast as a mathematical analysis, understanding this process is important, especially in the application of automotive painting. The analysis consists of a system of equations obtained from the Navier–Stokes equations along with simple boundary conditions that describe radial and tangential momentum conservation. Solutions to …

Integration Of Random Forest Classifiers And Deep Convolutional Neural Networks For Classification And Biomolecular Modeling Of Cancer Driver Mutations, Steve Agajanian, Odeyemi Oluyemi, Gennady M. Verkhivker

Mathematics, Physics, and Computer Science Faculty Articles and Research

Development of machine learning solutions for prediction of functional and clinical significance of cancer driver genes and mutations are paramount in modern biomedical research and have gained a significant momentum in a recent decade. In this work, we integrate different machine learning approaches, including tree based methods, random forest and gradient boosted tree (GBT) classifiers along with deep convolutional neural networks (CNN) for prediction of cancer driver mutations in the genomic datasets. The feasibility of CNN in using raw nucleotide sequences for classification of cancer driver mutations was initially explored by employing label encoding, one hot encoding, and embedding to …

Implementation Of Multivariate Artificial Neural Networks Coupled With Genetic Algorithms For The Multi-Objective Property Prediction And Optimization Of Emulsion Polymers, David Chisholm

Master's Theses

Machine learning has been gaining popularity over the past few decades as computers have become more advanced. On a fundamental level, machine learning consists of the use of computerized statistical methods to analyze data and discover trends that may not have been obvious or otherwise observable previously. These trends can then be used to make predictions on new data and explore entirely new design spaces. Methods vary from simple linear regression to highly complex neural networks, but the end goal is similar. The application of these methods to material property prediction and new material discovery has been of high interest …

Peppytides, Dave Zwicky

2019 Symposium on Electronic Theses and Dissertations

Lightning talk for Symposium on Electronic Theses and Dissertations (ETD) at Purdue University on May 23, 2019.

A Robust And Automated Deconvolution Algorithm Of Peaks In Spectroscopic Data, William Johan Burke Iv

Theses and Dissertations

The huge amount of spectroscopic data in use in metabolomic experiments requires an algorithm that can process the data in an autonomous fashion while providing quality of analysis comparable to manual methods. Scientists need an algorithm that effectively deconvolutes spectroscopic peaks automatically and is resilient to the presence of noise in the data. The algorithm must also provide a simple measure of quality of the deconvolution. The deconvolution algorithm presented in this thesis consists of preprocessing steps, noise removal, peak detection, and function fitting. Both a Fourier Transform and Continuous Wavelet Transform (CWT) method of noise removal were investigated. The …

Hartree-Fock Implementation For Pedagogical & Research Purposes, Gary Zeri, Jerry Larue

Student Scholar Symposium Abstracts and Posters

Often during the process of innovation and scientific advancement, experimentation is the key to increasing the current knowledge of body. Unfortunately, experimentation can often require extended periods of time as well as monetary resources to perform. The use of computational chemistry can increase the rate of scientific advancement by simulating experimental results, allowing researchers to focus on experiments whose computational counterparts show the greatest promise. Students new to the sciences are often not exposed to these methods due to their complexities. The purpose of this project is to implement the Hartree-Fock method, one type of computational chemistry method, whose programming …

2019 Petersheim Academic Exposition Schedule Of Events, Seton Hall University

Petersheim Academic Exposition

2019 Petersheim Academic Exposition

Pyscan: Interfacing Laboratory Instruments With Python, Julian N. Payne, Peter E. Timperman

18th Annual Celebration of Undergraduate Research and Creative Activity (2019)

Laboratory instruments can be interfaced with and controlled from personal computers. Several programs to scan lasers and acquire data have been written by students in the Polik Lab. However, computer hardware and software change more rapidly (3-5 years) than instrument lifetime (20 years). Thus, programs must be replaced to run on modern computers and operating systems. This can be done to minimize dependence on specific hardware and software. PyScan is a laser instrument interface program intended to replace the Polik Lab’s current software. It allows the user to control the laser, setup a scan, acquire data, and store the data …

Editorial Board

Karbala International Journal of Modern Science

No abstract provided.

Electrochemical Amperometric Biosensor Applications Of Nanostructured Metal Oxides: A Review, Bünyamin Sahin, Tolga Kaya

School of Computer Science & Engineering Faculty Publications

Biological sensors have been extensively investigated during the last few decades. Among the diverse facets of biosensing research, nanostructured metal oxides (NMOs) offer a plethora of potential benefits. In this article, we provide a thorough review on the sensor applications of NMOs such as glucose, cholesterol, urea, and uric acid. A detailed analysis of the literature is presented with organized tables elaborating the fundamental characteristics of sensors including the sensitivity, limit of detection, detection range, and stability parameters such as duration, relative standard deviation, and retention. Further analysis was provided through an innovative way of displaying the sensitivity and linear …

Volume 11, Jacob Carney, Ryan White, Joseph Hyman, Jenny Raven, Megan Garrett, Ibrahim Kante, Summer Meinhard, Lauren Johnson, William "Editha" Dean Howells, Laura Gottschalk, Christopher Siefke, Pink Powell, Natasha Woodmancy, Katharine Colley, Abbey Mays, Charlotte Potts

Incite: The Journal of Undergraduate Scholarship

Table of Contents:

Introduction, Dr. Roger A. Byrne, Dean

From the Editor, Dr. Larissa "Kat" Tracy

From the Designers, Rachel English, Rachel Hanson

Synthesis of 3,5-substituted Parabens and their Antimicrobial Properties, Jacob Coarney, Ryan White

Chernobyl: Putting "Perestroika" and "Glasnot" to the Test, Joseph Hyman

Art by Jenny Raven

Watering Down Accessibility: The Issue with Public Access to Alaska's Federal Waterways, Meagan Garrett

Why Has the Democratic Republic of the Congo outsourced its Responsibility to Educate its Citizens? Ibrahim Kante

Art by Summer Meinhard

A Computational Study of Single Molecule Diodes, Lauren Johnson

Satire of …

Neuroprotective Effects Of Melatonin And Celecoxib Against Ethanol-Induced Neurodegeneration: A Computational And Pharmacological Approach, Lina T. Al Kury, Alam Zeb, Zain Ul Abidin, Nadeem Irshad, Imran Malik, Arooj Mohsin Alvi, Atif Ali Khan Khalil, Sareer Ahmad, Muhammad Faheem, Arif Ullah Khan, Fawad Ali Shah, Shupeng Li

All Works

© 2019 Al Kury et al. This work is published and licensed by Dove Medical Press Limited. Purpose: Melatonin and celecoxib are antioxidants and anti-inflammatory agents that exert protective effects in different experimental models. In this study, the neuroprotective effects of melatonin and celecoxib were demonstrated against ethanol-induced neuronal injury by in silico, morphological, and biochemical approaches. Methods: For the in silico study, 3-D structures were constructed and docking analysis performed. For in vivo studies, rats were treated with ethanol, melatonin, and celecoxib. Brain samples were collected for biochemical and morphological analysis. Results: Homology modeling was performed to build 3-D …

1h And 13c Nmr Assignments For (N-Methyl)-(−)-(Α)-Isosparteinium Iodide And (N-Methyl)-(−)-Sparteinium Iodide, Kavoos Kolahdouzan, O. Maduka Ogba, Daniel J. O'Leary

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

(‒)-Sparteine (1) and (–)-(α)-isosparteine (2) are members of the lupine alkaloid family.^[1-2] Sparteine has found extensive use in asymmetric organic transformations, including lithiations^[3] and Pd-catalyzed oxidations.^[4-7] (α)-Isosparteine, which can be made from sparteine, has been utilized as a chiral ligand for a limited number of stereoselective reactions.^[8-9] The two compounds differ in that 1 displays an exo-endo arrangement of the bridgehead hydrogens at C-11 and C-6, respectively, while 2 retains an exo-exo arrangement of these atoms (Figure 1). This study is focused on assigning 1H chemical shifts and coupling constants and 13C chemical shifts for N-methyl …

Bayesian Analytical Approaches For Metabolomics : A Novel Method For Molecular Structure-Informed Metabolite Interaction Modeling, A Novel Diagnostic Model For Differentiating Myocardial Infarction Type, And Approaches For Compound Identification Given Mass Spectrometry Data., Patrick J. Trainor

Electronic Theses and Dissertations

Metabolomics, the study of small molecules in biological systems, has enjoyed great success in enabling researchers to examine disease-associated metabolic dysregulation and has been utilized for the discovery biomarkers of disease and phenotypic states. In spite of recent technological advances in the analytical platforms utilized in metabolomics and the proliferation of tools for the analysis of metabolomics data, significant challenges in metabolomics data analyses remain. In this dissertation, we present three of these challenges and Bayesian methodological solutions for each. In the first part we develop a new methodology to serve a basis for making higher order inferences in metabolomics, …

Quantum Chemical Analysis Of Stable Noble Gas Cations For Astrochemical Detection, Carlie M. Novak

Honors College Theses

The search for possible, natural, noble gas molecules has led to quantum chemical, spectroscopic analysis of NeCCH+, ArNH+ ArCCH+, and ArCN+. Each of these systems have been previously shown to be a stable minimum on its respective potential energy surface. However, no spectroscopic data are available for laboratory detection or interstellar observation of these species, and the interstellar medium may be the most likely place, in nature, where these noble gas cations are found. The bent shape of NeCCH+ is confirmed here with a fairly large dipole moment and a bright C -- H stretching frequency at 3101.9 cm^{-1 …}

Volume 10, Taylor Hogg, Tiffany Carter, Brandyn Johnson, Haleigh James, Josh Baker, Tyler Cernak, Kirsten Bauer, Allie Snavely, Mary Zell Galen, Eric Powell, Thomas Wise, Katie Kinsey, Beth Barbolla, Maeleigh Ferlet, Rebecca Morra, Michala Day, Alexandra Evangelista, Max Flores, Harley Hodges, Clardene Jones, Harrison Samaniego, Jamesha Watson, Abby Gargiulo, Heather Green, Haley Klepatzki, Juan Guevara, Dani Bondurant, Michael Joseph Link Jr., Pamela Dahl, Maeve Losen, Charlotte Murphey

Incite: The Journal of Undergraduate Scholarship

Introduction Dr. Roger A. Byrne

An Analysis of Media Framing in Cases of Violence Against Women by Taylor Hogg

Writing in the Discipline of Nursing by Tiffany Carter

Photography by Brandyn Johnson

The Hidden Life of Beef Cattle: A Study of Cattle Welfare on Traditional Ranches and Industrial Farms by Haleigh James

Bloodworth's by Josh Baker and Tyler Cernak

Prosimians: Little Bodies, Big Significance by Kirsten Bauer

Skinformed by Allie Snavely

Coopertition and Gracious Professionalism: The Effects of First Robotics Folklore and Culture on the Stem Community by Mary Zell Galen

Tilt by Eric Powell And Thomas Wise

The Millennial …

Automating Data Analysis For Two-Dimensional Gas Chromatography/Time-Of-Flight Mass Spectrometry Non-Targeted Analysis Of Comparative Samples, Ivan A. Titaley, O. Maduka Ogba, Leah Chibwe, Eunha Hoh, Paul H.-Y. Cheong, Staci L. Massey Simonich

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Non-targeted analysis of environmental samples, using comprehensive two‐dimensional gas chromatography coupled with time-of-flight mass spectrometry (GC × GC/ToF-MS), poses significant data analysis challenges due to the large number of possible analytes. Non-targeted data analysis of complex mixtures is prone to human bias and is laborious, particularly for comparative environmental samples such as contaminated soil pre- and post-bioremediation. To address this research bottleneck, we developed OCTpy, a Python™ script that acts as a data reduction filter to automate GC × GC/ToF-MS data analysis from LECO^® ChromaTOF^® software and facilitates selection of analytes of interest based on peak area …

Wildfire Emissions In The Context Of Global Change And The Implications For Mercury Pollution, Aditya Kumar

Dissertations, Master's Theses and Master's Reports

Wildfires are episodic disturbances that exert a significant influence on the Earth system. They emit substantial amounts of atmospheric pollutants, which can impact atmospheric chemistry/composition and the Earth’s climate at the global and regional scales. This work presents a collection of studies aimed at better estimating wildfire emissions of atmospheric pollutants, quantifying their impacts on remote ecosystems and determining the implications of 2000s-2050s global environmental change (land use/land cover, climate) for wildfire emissions following the Intergovernmental Panel on Climate Change (IPCC) A1B socioeconomic scenario.

A global fire emissions model is developed to compile global wildfire emission inventories for major atmospheric …

Guidelines And Considerations For The Use Of System Suitability And Quality Control Samples In Mass Spectrometry Assays Applied In Untargeted Clinical Metabolomic Studies, David Broadhurst, Royston Goodacre, Stacey N. Reinke, Julia Kuligowski, Ian Wilson, Matthew Lewis, Warwick Dunn

Research outputs 2014 to 2021

Background

Quality assurance (QA) and quality control (QC) are two quality management processes that are integral to the success of metabolomics including their application for the acquisition of high quality data in any high-throughput analytical chemistry laboratory. QA defines all the planned and systematic activities implemented before samples are collected, to provide confidence that a subsequent analytical process will fulfil predetermined requirements for quality. QC can be defined as the operational techniques and activities used to measure and report these quality requirements after data acquisition.

Aim of review

This tutorial review will guide the reader through the use of system …

Spectroscopic And Computational Characterization Of Lanthanum-Mediated C-H And N-H Bond Activation Of Amines, Silver Nyambo, Yuchen Zhang, Dong-Sheng Yang

Commonwealth Computational Summit

Metal-mediated bond activation of small organic and inorganic molecules plays critical roles in chemical transformation of small molecules into value-added products.

This is because few of such chemical reactions would occur under mild conditions without the metal activation.

In this work, lanthanum atom reactions with alkylamines are carried out in a laser-ablation supersonic molecular beam source; C-H and N-H bond activation in these species is investigated.

The reaction products are observed with photoionization time-of-flight mass spectrometry and characterized by mass-analyzed threshold ionization (MATI) spectroscopy and theoretical calculations.

Adiabatic ionization energy and metal-ligand and ligand-based vibrational frequencies of several short-lived lanthanum …

Applying Machine Learning To Computational Chemistry: Can We Predict Molecular Properties Faster Without Compromising Accuracy?, Hanjing Xu, Pradeep Gurunathan, Lyudmila Slipchenko

The Summer Undergraduate Research Fellowship (SURF) Symposium

Non-covalent interactions are crucial in analyzing protein folding and structure, function of DNA and RNA, structures of molecular crystals and aggregates, and many other processes in the fields of biology and chemistry. However, it is time and resource consuming to calculate such interactions using quantum-mechanical formulations. Our group has proposed previously that the effective fragment potential (EFP) method could serve as an efficient alternative to solve this problem. However, one of the computational bottlenecks of the EFP method is obtaining parameters for each molecule/fragment in the system, before the actual EFP simulations can be carried out. Here we present a …

Parallelization Of Molecular Docking Algorithms Using Cuda For Use In Drug Discovery, Brandon Stewart, Jonathan Fine, Gaurav Chopra Phd

The Summer Undergraduate Research Fellowship (SURF) Symposium

Traditional drug discovery methodology uses a multitude of software packages to design and evaluate new drug-like compounds. While software packages implement a wide variety of methods, the serial (i.e. single core) implementation for many of these algorithms, prohibit large scale docking, such as proteome-wide docking (i.e. thousands of compounds with thousands of proteins). Several docking algorithms can be parallelized, significantly reducing the runtime of the calculations, thus enabling large-scale docking. Implementing algorithms that take advantage of the distributed nature of graphical processing units (GPUs) via the Compute Unified Device Architecture (CUDA) enables us to efficiently implement massively parallel algorithms. Two …

2017 Petersheim Academic Exposition Schedule Of Events, Seton Hall University

Petersheim Academic Exposition

2017 Petersheim Academic Exposition

Inelastic Rate Coefficients For Collisions Of C₆Hˉ With H₂ And He, Kyle M. Walker, François Lique, Fabien Dumouchel, Richard Dawes

Chemistry Faculty Research & Creative Works

The recent detection of anions in the interstellar medium has shown that they exist in a variety of astrophysical environments -- circumstellar envelopes, cold dense molecular clouds and star-forming regions. Both radiative and collisional processes contribute to molecular excitation and de-excitation in these regions so that the ‘local thermodynamic equilibrium’ approximation, where collisions cause the gas to behave thermally, is not generally valid. Therefore, along with radiative coefficients, collisional excitation rate coefficients are needed to accurately model the anionic emission from these environments. We focus on the calculation of state-to-state rate coefficients of the C₆H^- molecule in …

A Statistical Analytical Model For Hydrophilic Electropore Characterization: A Comparison Study, P. Marracino, M. Liberti, P.T. Vernier, F. Apollonio

Bioelectrics Publications

Molecular dynamics (MD) simulations have proved to be a useful tool for unveiling many aspects of pore formation in lipid membranes under the influence of external electric fields. In order to compare the size-related properties of pores in bilayers of various compositions, generated and maintained under different physical and chemical conditions, reference metrics are needed for characterizing pore geometry and its evolution over time. In the present paper three different methodologies for evaluating electropore geometrical behavior will be compared: (i) the first allows analysis of the dimensions of the pore through an algorithm that uses a Monte Carlo simulated annealing …