Chemistry Commons^™

05. Chemistry, University Of Central Oklahoma

Oklahoma Research Day Abstracts

No abstract provided.

10. Forensic Science, University Of Central Oklahoma

Oklahoma Research Day Abstracts

No abstract provided.

12. Kinesiology, University Of Central Oklahoma

Oklahoma Research Day Abstracts

No abstract provided.

15. Pharmacy, University Of Central Oklahoma

Oklahoma Research Day Abstracts

No abstract provided.

18. Statistics, University Of Central Oklahoma

Oklahoma Research Day Abstracts

No abstract provided.

Computational Approaches For Structure Based Drug Design And Protein Structure-Function Prediction, Sai Lakshmana Kumar Vankayala

USF Tampa Graduate Theses and Dissertations

This dissertation thesis consists of a series of chapters that are interwoven by solving interesting biological problems, employing various computational methodologies. These techniques provide meaningful physical insights to promote the scientific fields of interest. Focus of chapter 1 concerns, the importance of computational tools like docking studies in advancing structure based drug design processes. This chapter also addresses the prime concerns like scoring functions, sampling algorithms and flexible docking studies that hamper the docking successes. Information about the different kinds of flexible dockings in terms of accuracy, time limitations and success studies are presented. Later the importance of Induced fit …

Dinosolve: A Protein Disulfide Bonding Prediction Server Using Context-Based Features To Enhance Prediction Accuracy, Ashraf Yaseen, Yaohang Li

Computer Science Faculty Publications

Background: Disulfide bonds play an important role in protein folding and structure stability. Accurately predicting disulfide bonds from protein sequences is important for modeling the structural and functional characteristics of many proteins.

Methods: In this work, we introduce an approach of enhancing disulfide bonding prediction accuracy by taking advantage of context-based features. We firstly derive the first-order and second-order mean-force potentials according to the amino acid environment around the cysteine residues from large number of cysteine samples. The mean-force potentials are integrated as context-based scores to estimate the favorability of a cysteine residue in disulfide bonding state as well as …

Theoretical Approaches To The Characterization Of Water, Aqueous Interfaces, And Improved Sampling Of Protein Conformational Changes, Alexis J. Lee

LSU New Orleans Theses and Dissertations

Methods to advance the understanding of water and other aqueous systems are devel- oped. This work falls into three areas: The creation of better interaction potentials for water, improved methods for sampling configurational space, and the applications of these methods to understand systems of interest. Charge transfer has been shown by ab initio methods to be important in the water–water and water–ion interactions. A model for treating charge transfer in liquid water and aqueous systems is presented in this manuscript. The model is called Discrete Charge Transfer (DCT) and is based on the commonly-used TIP4P/2005 model, which represents the charge …

Data Mining Of Protein Databases, Christopher Assi

School of Computing: Dissertations, Theses, and Student Research

Data mining of protein databases poses special challenges because many protein databases are non-relational whereas most data mining and machine learning algorithms assume the input data to be a relational database. Protein databases are non-relational mainly because they often contain set data types. We developed new data mining algorithms that can restructure non-relational protein databases so that they become relational and amenable for various data mining and machine learning tools. We applied the new restructuring algorithms to a pancreatic protein database. After the restructuring, we also applied two classification methods, such as decision tree and SVM classifiers and compared their …

Transition States Of Dbt Molecule At The Mos2/Co9s8 Interface: First Principles, Svetlana Gelpi, Alvaro S. Laham, Gilles Berhault, Brenda Torres, Russel R. Chianelli, Manuel Ramos *

COURI Symposium Abstracts, Summer 2012

Sulfur removal in crude oil, is one of most important application when designing catalytic material to target hydrodesulphurization reactions. This particular study comprehends the quantum computational calculations for the transitional states during the HDS reaction in the molecular model of MoS₂/Co₉S₈, which is a theoretical molecular model to describe the synergic contact between both crystallographic structures. Results produced using the exchange correlation Perdew-Burke-Ernzerhof(PBE) functional indicate the existence of endothermic and exothermic transitions during the attachment of DBT molecules. In addition, it proves that promotion (addition of Co, Ni) provokes the electronic configuration of electron …

Challenging Disciplinary Boundaries In The First Year: A New Introductory Integrated Science Course For Stem Majors, Lisa Gentile, Lester Caudill, Mirela Fetea, April L. Hill, Kathy Hoke, Barry Lawson, Ovidiu Z. Lipan, Michael Kerckhove, Carol A. Parish, Krista J. Stenger, Doug Szajda

Department of Math & Statistics Faculty Publications

To help undergraduates make connections among disciplines so they are able to approach, evaluate, and contribute to the solutions of important global problems, our campus has been focused on interdisciplinary research and education opportunities across the science, technology, engineering, and mathematics (STEM) disciplines. This paper describes the mobilization, planning, and implementation of a first-year interdisciplinary course for STEM majors that integrates key concepts found in traditional first-semester biology, chemistry, computer science, mathematics, and physics courses. This team-taught course, Integrated Quantitative Science (IQS), is half of a first-year student’s schedule in both semesters and is composed of a double lecture and …

Challenging Disciplinary Boundaries In The First Year: A New Introductory Integrated Science Course For Stem Majors, Lisa Gentile, Lester Caudill, Mirela Fetea, April L. Hill, Kathy Hoke, Barry Lawson, Ovidiu Z. Lipan, Michael Kerckhove, Carol A. Parish, Krista J. Stenger, Doug Szajda

Biology Faculty Publications

To help undergraduates make connections among disciplines so they are able to approach, evaluate, and contribute to the solutions of important global problems, our campus has been focused on interdisciplinary research and education opportunities across the science, technology, engineering, and mathematics (STEM) disciplines. This paper describes the mobilization, planning, and implementation of a first-year interdisciplinary course for STEM majors that integrates key concepts found in traditional first-semester biology, chemistry, computer science, mathematics, and physics courses. This team-taught course, Integrated Quantitative Science (IQS), is half of a first-year student’s schedule in both semesters and is composed of a double lecture and …

Structure-Reactivity Studies Of Simple 4-Hydroxyprolinamide Organocatalysts In The Asymmetric Michael Addition Reaction Of Aldehydes To Nitroolefins, Fintan Kelleher, John Watts, Lien Luu, Vickie Mckee, Ed Carey

Articles

A series of simple 4-hydroxyprolinamides was synthesised and they were found to act as organocatalysts for the asymmetric conjugate addition of aldehydes to nitroolefins in excellent yields (98%), with complete diastereoselectivity (99:1, syn:anti) and enantioselectivity (98% e.e. for syn). Furthermore, the use of low catalyst loadings (5 mol%) and a low aldehyde molar excess (1.5 equivalents) were achieved.

An Exhibit Wordle, Allison Marsh

Handouts

No abstract provided.

A Crossword Puzzle For Kids, Allison Marsh

Handouts

No abstract provided.

Word Find, Allison Marsh

Handouts

No abstract provided.

Images From The Exhibit, Page 1, Allison Marsh

Handouts

No abstract provided.

Lesson Plans, Activities, And Further Reading, Allison Marsh

Handouts

No abstract provided.

Title Panel, Allison Marsh

Section 1: Introduction

No abstract provided.

Features For Non-Targeted Cross-Sample Analysis With Comprehensive Two-Dimensional Chromatography, Stephen E. Reichenbach, Xue Tian, Chiara Cordero, Qingping Tao

School of Computing: Faculty Publications

This review surveys different approaches for generating features from comprehensive two-dimensional chromatography for non-targeted cross-sample analysis. The goal of non-targeted cross-sample analysis is to discover relevant chemical characteristics (such as compositional similarities or differences) from multiple samples. In non-targeted analysis, the relevant characteristics are unknown, so individual features for all chemical constituents should be analyzed, not just those for targeted or selected analytes. Cross-sample analysis requires matching the corresponding features that characterize each constituent across multiple samples so that relevant characteristics or patterns can be recognized. Non-targeted, cross-sample analysis requires generating and matching all features across all samples. Applications of …

Images From The Exhibit, Page 2, Allison Marsh

Handouts

No abstract provided.

Volume 04, Matt Szemborski, Phillip Van Ness, Sarah Croughwell, Sarah Mayfield, Alyssa Strackbein, Marley Kimmel, Stephanie Skipp, Jamie Yurasits, Katherine Taggart, Alex Leonhart, Kristen Rawls, Andrew Armes, Amanda Haymens, Allison Paqlowski, Erica May, Stephanie Lane, Luke Acree, Cassandra L. Wilson, Stephanie Pishock, Erica Hopson, K. Juston Osborne, Katheryn Grayson, Kyle Fowlkes, Jessica Cox, Kaity Byrum, John-Harwood Scott, Ashley Johnson, Samantha Hockman, Emily Staskiel, Nancy Macdonald, R. Kruger Bressin, Benjamin P. Bilodeau, Andrea Irby, Kristin Macquarrie, Sarah Bietsch, Elizabeth Bednar

Incite: The Journal of Undergraduate Scholarship

Please note that part of pages 92-95 are redacted, in the digital copy, due to a misprint of the original printed article.

Introduction from Dean Dr. Charles Ross

The Internal Other: Transculturation and Postcolonial Magical Realism in Rushdie’s Midnight’s Children by Matt Szemborski

Photography by Phillip Van Ness

Photography “Waterfall” by Sarah Croughwell

Romancing the Bite: Statistical Analysis of Young Adult Vampire Novels by Sarah Mayfield

Photography by Alyssa Strackbein

Photography by Marley Kimmel

Wine and Society in the Viceroyalty of Peru by Stephanie Skipp

Analysis of Claud Monet’s Impression, Sunrise by Jamie Yurasits

Exploring Meaning: The Lindisfarne Gospels by …

Continuous Analysis Of Photocatalytic Activity In Thin-Films And Coatings, Steven Michael Allee

Master's Theses

Materials that undergo photocatalytic reactions create evolved gases due to ultraviolet light decomposition. Current methods of measuring these gases typically result in destruction of the sample. A test fixture was developed to measure evolved gases in a nondestructive manner through the utilization of a flow-through sensor array system. Preliminary testing indicates responsive measurements down to parts-per-billion sensitivity for some gases and will be compared with mass spectrometry measurements. Further development of this process could lead to the ability to measure photocatalytic reaction gases on a continuous basis without interruption of the process or destruction of materials introduced to the system.

Detection Of Hydrogen In A Two-Phase Cryogen Flow Stream With Thermal Protection Design Configurations, Anton Dmitrievitch Netchaev

Master's Theses

All commercial liquid-propelled rockets use hydrogen as means to reach outer space. These rocket boosters are tested on the ground and use hydrogen as means of purging the remaining explosive gasses left in the test tanks. To conserve helium, a non-renewable resource, a test fixture was developed to characterize and test sensors that could improve the accuracy and response of the current system. By improving response time of the system, helium waste during the purge process can be minimized. The test fixture was constructed to simulate temperatures and pressures that are encountered at the testing facilities. The test fixture is …

Comparative Analysis Of Peak-Detection Techniques For Comprehensive Two-Dimensional Chromatography, Indu Latha, Stephen E. Reichenbach, Qingping Tao

School of Computing: Faculty Publications

Comprehensive two-dimensional gas chromatography (GC×GC) is a powerful technology for separating complex samples. The typical goal of GC×GC peak detection is to aggregate data points of analyte peaks based on their retention times and intensities. Two techniques commonly used for two-dimensional peak detection are the two-step algorithm and the watershed algorithm. A recent study [4] compared the performance of the two-step and watershed algorithms for GC×GC data with retention-time shifts in the second-column separations.In that analysis,the peak retention-time shifts were corrected while applying the two-step algorithm but the watershed algorithm was applied without shift correction. The results indicated that the …

Dicarbonyldichloridobis(Trimethylphosphane)Iron(Ii)–Carbonyldichloridotris(Trimethylphosphane)Iron(Ii)–Tetrahydrofuran (1/1/2), Nigam Rath, Meghan Stouffer, Matthew Janssen, John Bleeke

Chemistry & Biochemistry Faculty Works

The asymmetric unit of the title crystal, [FeCl2(C3H9P)3(CO)]·[FeCl2(C3H9P)2(CO)2]·2C4H8O, contains half mol­ecules of the two closely related FeII complexes lying on mirror planes and a tetra­hydro­furan solvent mol­ecule, one C atom of which is disordered over two sets of sites with site occupancy factors 0.633 (9) and 0.367 (9). In both FeII complex mol­ecules, a distorted octa­hedral coordination geometry has been observed around the Fe atoms. Weak intermolecular C-H...O inter­actions are observed in the crystal structure.

Interdisciplinary Computational Projects Utilizing The Hpc Cluster, Demos Athanasopoulos

Cornerstone 3 Reports : Interdisciplinary Informatics

No abstract provided.

Diffusion And Random Walks, Lewis Ludwig, Annabel Edwards

Faculty Publications

No abstract provided.

(1e,3e)-1,4-Bis(4-Methoxyphenyl)Buta1,3-Diene, Gopinathan Narayan, Nigam Rath, Suresh Das

Chemistry & Biochemistry Faculty Works

The title compound, C18H18O2, which exhibits blue emission in the solid state, is an inter­mediate in the preparation of liquid crystals and polymers. The mol­ecule is located on an inversion centre. In the crystal, mol­ecules are arranged in a herringbone motif.

Impact Of Interdisciplinary Undergraduate Research In Mathematics And Biology On The Development Of A New Course Integrating Five Stem Disciplines, Lester Caudill, April L. Hill, Kathy Hoke, Ovidiu Z. Lipan

Biology Faculty Publications

Funded by innovative programs at the National Science Foundation and the Howard Hughes Medical Institute, University of Richmond faculty in biology, chemistry, mathematics, physics, and computer science teamed up to offer first- and second-year students the opportunity to contribute to vibrant, interdisciplinary research projects. The result was not only good science but also good science that motivated and informed course development. Here, we describe four recent undergraduate research projects involving students and faculty in biology, physics, mathematics, and computer science and how each contributed in significant ways to the conception and implementation of our new Integrated Quantitative Science course, a …