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Quantum Chemical Methods And Multiscale Modeling In Computer-Aided Drug Design, Hunter W. La Force

Chemistry Theses and Dissertations

Computer-Aided Drug Design (CADD) leverages a diverse toolkit of computational methods to accelerate the discovery and development of novel therapeutics. Among these, quantum chemical calculations provide unparalleled accuracy in understanding molecular interactions, albeit at a higher computational cost. This accuracy is crucial for identifying and quantifying fundamental interactions that dictate drug efficacy and selectivity, as exemplified by our investigation of ruthenium polypyridyl complexes. These metal-based compounds are model systems for studying covalent coordination bonds between ruthenium and its ligands and noncovalent interactions with DNA and protein targets. Local Mode Vibrational Theory emerges as a powerful lens within this framework, enabling …

Causes Of Heterozygosity Excess: The Case Of Mexican Populations Of Populus Tremuloides, Javier Hernández-Velasco, José Ciro Hernández-Díaz, Sergio Leonel Simental-Rodríguez, Juan P. Jaramillo-Correa, David S. Gernandt, José Jesús Vargas-Hernández, Ilga Porth, Roos Goessen, M. Socorro Gonzáles-Elizondo, Matthias Fladung, Cuauhtémoc Sáenz-Romero, José Guadalupe Martínez-Ávalos, Artemio Carrillo-Parra, Eduardo Mendoza-Maya, Arnulfo Blanco-García, Christian Wehenkel

Aspen Bibliography

The presence of heterozygous individuals in a population is crucial for maintaining genetic diversity, which can positively affect fitness and adaptability to environmental changes. While inbreeding generally reduces the proportion of heterozygous individuals in a population, polyploidy tends to increase the proportion. North American Populus tremuloides is one of the most widely distributed and ecologically important tree species in the Northern Hemisphere. However, genetic variation in Mexican populations of P. tremuloides, including the genetic signatures of their adaptation to a variety of environments, remains largely uncharacterized. The aim of this study was to analyze how inbreeding coefficient (F …

The Lre Provision Of Idea's Impact On Deaf Students' Socio-Emotional Satisfaction In K-12th Grade Education, Shealyn Junge

Undergraduate University Honors Capstones

The education of Deaf and Hard of Hearing (DHH) students represents a unique challenge in implementing inclusive practices that balance physical integration with meaningful language and communication access. The Individuals with Disabilities Education Act’s Least Restrictive Environment (LRE) provision reflects a federal commitment to educating students with disabilities alongside their non-disabled peers whenever possible. This mixed-methods study examined how mainstream, co-enrollment settings, and Deaf schools shape the socio-emotional development of DHH students, including those transitioning between settings. While participants across placements reported increasing DHH identity pride, their social experiences diverged markedly: mainstream-educated participants universally reported loneliness by high school. Deaf …

Hybrid Graph-Recurrent Architecture For Citation Recommendation Via Future Embedding Forecasting, Mohammad Ausaf Ali Haqqani

Computer Science and Engineering Theses and Dissertations

The rapid expansion of scientific literature has intensified the challenge of identifying relevant citations, particularly for newly published or under-cited papers. Traditional citation recommendation systems typically model static relationships or respond to past citation activity, offering limited predictive power for emerging works. In response, this thesis presents a temporal modeling framework for citation recommendation that anticipates future scholarly relevance by forecasting the latent representations of academic papers.

Building on prior work that utilized Temporal Graph Networks (TGNs) to model dynamic citation flows, we propose Graph-Time, a hybrid architecture that integrates a Graph Transformer with a GRU-based time series predictor. The …

Undergraduate Commencement Exercises Program, May 17, 2025

Bryant University Commencements

No abstract provided.

Computational Identification Of Infiltrating T Lymphocytes Into Solid Tumor, Lin Zhong

Statistical Science Theses and Dissertations

T cells play a central role in cancer immunity. Successful anti-tumor immunotherapy relies on the effective infiltration of cytotoxic T cells. However, the tumor microenvironment presents physical and immunosuppressive barriers to prevent T cell entry. Here, we developed two novel computational tools, ReMITT and SIBERT, to search for migrating T cells and T cell entry regions (TERs) into the tumor core. SIBERT combines a novel change point detection method and a spatial imputation model to detect regions with signatures of recent T cell entry using the spatial transcriptomics data. Applying SIBERT to multiple human cancer samples revealed several TERs for …

A Comparative, Quantitative Analysis Of Birth Outcomes Among Women With Intellectual Or Developmental Disabilities, Jocelyn T. Reddix

MUSC Theses and Dissertations

Women who are pregnant or planning to give birth deserve equitable resources, respect, and assurances to ensure a healthy and safe pregnancy, including women of childbearing age who are diagnosed with intellectual or developmental disabilities (IDD). These women are more likely to experience negative perinatal, delivery, and postpartum health outcomes (Tarasoff et al., 2020). Healthcare providers, clinicians, and the family and friends of those with IDD must understand the impact and implications of the prenatal and postpartum journey for this group of women. This comparative research examined 2021 birth outcomes of women in the United States with IDD compared to …

Control Of Invasive Plants At High Latitudes With Persistent Herbicides: Understanding Persistence, To Manage Pesticide Residues And Achieve Effective Control, Gino Graziano

Natural Resources

Invasive plants are considered a problem in management of natural resources and maintenance of ecosystem services in Alaska. Persistent herbicides are often used to control invasive plants because of increased duration and efficacy of control; however, applicators must understand that persistence impacts rotations to sensitive crops or restoration to sensitive desirable species. The purpose of this study was to define and document the impacts of aminopyralid and clopyralid degradation and movement in boreal ecosystems when used in agricultural settings or applied to Prunus padus, a problematic invasive tree in the boreal ecosystem. In laboratory microcosms clopyralid did not adsorb to …

Sea-Ice Bloom Dynamics, Putative Parasitoids, And Crude-Oil Impacts To Microbiota Modified By Irradiance, Kyle Dilliplaine

Oceanography

Arctic sea ice serves as a critical habitat for microbial communities, supporting, in part, the Arctic food web and influencing global biogeochemical cycles. However, climate change is rapidly altering this environment leading to a shorter ice-covered period and increased light transmittance. Greater accessibility due to less ice coverage is increasing industrial and commercial activities which raises the risk of crude oil spills that threaten sea-ice microbial communities. This dissertation explores the seasonal dynamics of prokaryotes and unicellular eukaryotes during the spring algal bloom, and the impacts of potential light stress in combination with crude oil exposure on Arctic sea-ice diatoms …

Comparison Of Student Success Between Asynchronous Online And In-Person Sections Of Calculus 1 Using Multiple Statistical Methods, Everett Masterman

Mathematics and Statistics

This observational study compares outcomes for students taking the in-person and asynchronous online sections of Calculus 1 at the University of Alaska Fairbanks. Propensity score covariate models, propensity score stratification, propensity score matching, and multiple logistic regression were used to predict student pass rates in the course and on the final exam after accounting for demographic variables, student engagement, and student preparation. Propensity score methods showed no difference between asynchronous and in-person students. Multiple logistic regression showed that students in the in-person modality performed better after accounting for covariates.

Modeling The Effects Of Socioeconomic And Environmental Factors On Child Malnutrition And Contamination Risk Using Generalized Estimating Equations, Samuel Amoateng

Mathematics and Statistics

Malnutrition and environmental contamination remain critical public health problems among children under five years old, particularly in developing environments. This paper investigates the sociodemographic, environmental, and behavioral factors that influence the risk of contamination and child malnutrition using Generalized Estimating Equations (GEE) in order to adjust correlations across repeated observations. Two multivariate binary response variables were taken into consideration: SWUbinary comprised of three binary indicators of whether the child was stunted, wasted, or underweight; and RTbinary comprised of two binary indicators of contamination exposure based on the presence of Relative Light Unit (RLU) and Total Coliform Analysis (TCA) contamination in …

Addressing Socioeconomic Disparities In The Treatment Of Antimicrobial-Resistant Infections: The Role Of Pharmacists In Mitigating Barriers, Arin Wade, Danielle Egbujor, Anna Spalvieri, Owen Fox, Marisa Petrunich, Joshua Honaker, Samantha Mccord, Kasie Landin

Pharmacy and Wellness Review

Antimicrobial resistance is an escalating global threat driven by inappropriate antibiotic use and shaped by socioeconomic disparities. Social determinants of health, including limited healthcare access, poverty, low health literacy, and environmental conditions, contribute to higher rates of resistant infections and poorer treatment outcomes in underserved populations. Barriers such as pharmacy deserts, self-medication, and inadequate stewardship infrastructure amplify these risks. Pharmacists, as accessible and highly trained healthcare professionals, play a critical role in combating antimicrobial resistance by optimizing antibiotic use, delivering culturally competent education, and leading antimicrobial stewardship programs across settings. Community and clinical pharmacists are especially well positioned to bridge …

Hyperspectral Remote Sensing Of Potential Mineral Resources At Elephant Mountain, Interior Alaska, Khawaja Ahad Javed

Geosciences

This study explores the application of hyperspectral remote sensing for mineral mapping purposes at Elephant Mountain, Interior Alaska, focusing on airborne and laboratory-based spectroscopic techniques. Hyperspectral imaging (HSI) was conducted using the HySpex imaging system, acquiring airborne hyperspectral imagery over an area of proven mineral resources. The research aimed to evaluate the effectiveness of HSI in identifying alteration minerals, considering the impact of spatial resolution, sensor altitude, and spatial resampling on mineral detection accuracy. A spectral feature-fitting algorithm within the USGS-developed PRISM software was employed to compare airborne-derived spectra with USGS spectral library standards. Laboratorybased spectrometric analyses of rock samples …

Assessing The Efficiency Of Methotrexate (Mtx) As An Antiviral Drug Against Gammaherpes Virus Replication, Yennifer A. Gaspar Garcia

Honors Projects

It is estimated that ~15% of all cancers are caused by oncogenic virus infections. Two of the top seven cancer-causing human viruses are members of the gammaherpesvirus family: Epstein Barr Virus (EBV) and Kaposi’s Sarcoma Herpesvirus (KSHV). Our lab uses Murine Herpesvirus 68 (MHV-68), a mouse gammaherpesvirus with shares significant genetic homology to KSHV and EBV, as a model system to understand how gammaherpesviruses alter the metabolism of their host during lytic infection to promote their replication. We recently metabolically profiled MHV-68 infected host cells at various time points during the lytic infectious cycle. Our data showed nucleotide metabolism is …

Guidelines For The Creation And Implementation Of A School-Based Vision Program For The Greater Seattle Area, Suzanna P. Gill

Honors Projects

Proper vision care contributes to a child’s ability to perform academically as well as their overall health and wellbeing. Pediatric vision care begins with vision screening, which occurs in public schools in Washington state. These vision screenings allow for possible vision issues to be identified in children. They are not, however, a replacement for eye examinations that help determine what is causing the problem and provide treatment. A substantial proportion of children that are recommended to receive the exams will not, partially because Washington does not require parents to take their children to eye care professionals. These children are more …

Noise-Embedded Image Processing Based On Quantum Data Encodings, Yayu Mo

Multidisciplinary Studies Theses and Dissertations

Advancements in quantum information have significantly impacted the field of image processing, although challenges remain. Especially in the edge detection and image encoding area, distorted feature and noises would affect the further classification or super resolution tasks. In our work, we conduct researches on two stages to both evaluate the potential of Quantum-based Convolutional Structure in extracting distorted feature and further explore the effects of quantum noise channels on quantum image encodings.

In the first stage, we propose a method to extract distorted edge features by applying shallow layers in quantum convolutional neural networks (QCNN). By combining the advantages of …

Sex, Skulls, And Selection: An Exploration Of Blakely Island's Deer Population And Their Ecology Through Genetic Sex Differentiation Of Juvenile Crania, Blair P. Graves

Honors Projects

As an isolated landmass with no natural predators, Blakely Island serves as an effective study site for the study of evolutionary factors relating to insular populations of large mammals. A disparity in the adult sex ratio of local deer has been observed, but the demographics of juveniles must still be ascertained through genetic methods. This study aims to further research concerning the development of a replicable and non-toxic procedure through which undergraduate students can identify the sex of numerous juvenile deer crania. Specifically, differing decalcification lengths, DNA extraction kit methods, and amelogenin primer sets were evaluated for relative success in …

How The Integration Of Bosnian Refugees In Saint Louis Is A Model For Success For Current Afghan Refugees And Future Resettlements In The U.S., Indira Kar

Senior Theses

Refugee resettlement and integration are vital in fostering inclusive communities, enriching local economies, and promoting cultural diversity while also offering displaced individuals the opportunity to rebuild their lives in safety. Considering the successful resettlement of Bosnian refugees in St. Louis, Missouri, starting in the 1990s, I explored what factors could be attributed to their positive integration outcomes. I found a combination of (1) policy, (2) social compatibility, and (3) cultural values that can be attributed to their thriving community and applied these factors to the recent resettlement of Afghan refugees in St. Louis. While Afghan refugees have found success in …

“Stories That Are Silenced For Way Too Long” Silence On Sexual Violence During The Holocaust And The Importance Of Accurate Depiction Of It, Adele Blokh

Senior Theses

The purpose of this thesis is to explore and analyze the depiction of sexual violence during the Holocaust in scholarly research literature. Until recently, the topic of sexual violence during the Holocaust has been underrepresented or even silenced altogether. Although the Holocaust has been widely studied, due to the immense trauma and the stigmatization of sexual violence as a social taboo, sexual violence during the Holocaust has not been widely discussed, leaving a gap - sexual violence - in our collective memory of the Holocaust. This paper seeks to identify gaps in the representation of sexual violence in existing scholarship, …

Evaluating The Opportunities And Limitations Of Social Enterprises In Addressing Period Poverty In Rural India, Abigael Hartlieb

Senior Theses

Social enterprises play a significant role in advancing social justice and global health by employing innovative strategies to address health disparities within underserved communities. Period poverty, defined as the lack of access to feminine hygiene products, represents a global health challenge. Social enterprises have emerged as a tool to combat this issue in several countries, including India, but face barriers in widespread implementation in rural areas. This study evaluates the opportunities and limitations social enterprises have in combating period poverty in rural India with a focus on Goonj, a New-Delhi based social enterprise dedicated to bridging the gaps of resources …

Endophenotype-Informed Association Analyses For Liver Fat Accumulation And Metabolic Dysfunction In The Fels Longitudinal Study, Ariana L. Garza, John Blangero, Miryoung Lee, Cici X. Bauer, Stefan A. Czerwinski, Audrey Choh

School of Medicine Publications

The identification of causal genomic regions for liver fat accumulation in the context of metabolic dysfunction remains a challenging goal. This study aimed to identify potential endophenotypes for liver fat content and employ them in bivariate linkage searches for pleiotropic genetic regions where targeted association analysis is more likely to reveal significant variants. Multiple metabolic risk and adiposity distribution traits were assessed using the endophenotype ranking value. The top-ranked endophenotypes were then used in a bivariate linkage analysis, paired with liver fat content. Quantitative trait loci (QTLs) identified as significant or suggestive were targeted for measured genotype association analyses. The …

2025 Ursinus College Commencement Progam, Ursinus College

Ursinus College Commencement Programs

This Ursinus College Commencement program from 2025 contains the list of speakers, honors, awards and order of events for the day.

Prevention Of Post-Mastectomy Seroma In Breast Cancer Patients: A Comparative Analysis Of The Effectiveness Of Fibrin Glue Versus Quilting, Ibrahim A. Umar, Bello M. Bashir

Sultan Qaboos University Medical Journal

Objectives: This study aimed to evaluate the effectiveness of fibrin glue versus quilting in preventing post-mastectomy seroma formation in breast cancer patients. Methods: This study was a prospective, randomised interventional trial conducted between July 2021 and June 2022 at Usmanu Danfodiyo University Teaching Hospital, Sokoto, Nigeria. It involving patients with breast cancer undergoing modified radical mastectomy. Patients were randomly assigned to Group A (fibrin glue) or Group B (quilting). The level of statistical significance was set at P < 0.05, corresponding to a 95% confidence interval. Results: A total of 42 patients were recruited for the study. The total volume of drainage for Group A was …

Spring Commencement: May 17, 2025, University Of North Dakota

UND Commencement Programs

UND Spring Commencement program from May 17, 2025.

Women In The Traditional Gender System Through Sexualized And Inappropriate Performances In The Modern Advertisements, Ruoning Xia

Communication ETDs

This study examined the body and gender identity performances and narratives of women in different Chinese advertisements, and deconstructed the motivation and representation of humiliation, sexual harassment, and gender offside toward women in public spaces. The study takes feminism, patriarchal capitalism, and rhetorical criticism to analyze the situation of Chinese women’s identity and gender in the traditional gender system, as well as the status of women’s situations with patriarchy and capitalism discourses. Through the analysis of the advertisements, the study criticized the gender (mis)representation of women’s gender identity and bodies among women's identities, bodies, and patriarchy, and deconstructs the gender …

Asymmetric, Carboxy And Ester Functionalized Fluorophthalocyanines: Synthesis, Adsorption, And Reactivity, Sean J. Scally

Seton Hall University Dissertations and Theses (ETDs)

Strong electron-deficient compounds, fluorinated metal phthalocyanines (F_xPcM), exhibit enhanced photosensitizing properties, making them optimal candidates for photocatalytic studies. Perfluoroalkyl-substituted phthalocyanines are notably thermally robust materials that are chemically inert and resistant to electrophilic, nucleophilic, and radical, including reactive oxygen species (ROS) attacks. These properties can be attributed to their ‘Teflon-like’ inert organic shield that surrounds a reactive metal center, as well as their complete (x = 16, 40, 64), or almost complete (x = 48) lack of C-H bonds. Third-generation, functionalized, asymmetric phthalocyanines are of interest due to their ability to bind to oxidic supports via a carboxyl …

A Computational Method For Detecting Compound Promiscuity In Early-Stage Pharmaceutical Discovery, John Allen Ringer

Computer Science ETDs

Modern drug discovery and chemical biology research relies heavily on analyzing bioassay data. One of the many challenges in bioassay data analysis is identifying false trails, i.e., chemical compounds which initially appear to have desirable activity but are found to be problematic upon further investigation. Badapple (the BioAssay-Data Associative Promiscuity Pattern Learning Engine) was created over ten years ago to help researchers identify promiscuous compounds and thus avoid a common source of these false trails. Through an effort involving software engineering, cheminformatics, and biomedical data science we have developed Badapple 2.0, which incorporates updated assay records and expanded data semantics. …

A Highly Sensitive Electrochemical Immunosensor For Cortisol Detection, Pritu Sarkar, Ali Ashraf, Ahmed Hasnain Jalal, Fahmida Alam, Nazmul Islam

Mechanical Engineering Faculty Publications

In this research, an interdigitated gear-shaped working electrode is presented for cortisol sensing. Overall, the sensor was designed in a three-electrode system and was fabricated using direct laser scribing. A synthesized conductive ink based on graphene and polyaniline was further employed to enhance the electrochemical performance of the sensor. Scanning electron microscopy (SEM) and Fourier transform infrared (FTIR) spectroscopy were employed for physicochemical characterization of the laser-induced graphene (LIG) sensor. Cortisol, a biomarker essential in detecting stress, was detected both in phosphate-buffered saline (PBS, pH = 7.4) and human serum within a linear range of 100 ng/mL to 100 µg/mL. …

Functional Analysis Of Pathogenic Variants In Lamb1-Related Leukoencephalopathy Reveals Genotype-Phenotype Correlations And Suggests Its Role In Glial Cells, Rei Yasuda, Hirokazu Hashimoto, Mikiko Oka, Jung-Wan Mok, Marium Waqar, Brigitte Dauwalder, Oguz Kanca, Toshiki Mizuno, Shinya Yamamoto

Faculty, Staff and Students Publications

Laminin B1 (LAMB1) is one of the extracellular matrix (ECM) proteins that make up the basement membrane. Early frameshift, late frameshift, and missense variants in LAMB1 have been reported to cause rare monogenic neurological disorders that are collectively known as LAMB1-related leukoencephalopathy. Although there is some genotype-phenotype correlation, functional consequences of pathogenic LAMB1 variants are largely unknown. In this study, we aimed to elucidate function of the fly ortholog of this gene (LanB1) in the nervous system and to further study the functional consequences of the LAMB1 variants using Drosophila melanogaster. We found that the LanB1 gene is expressed on …

E-Cigarette Or Vaping Product Use-Associated Lung Injury: A Comprehensive Review, Mohammad Asim Amjad, Daniel Ocazionez Trujillo, Rosa M Estrada-Y-Martin, Sujith V Cherian

Faculty, Staff and Student Publications

E-cigarette or vaping product use-associated lung injury (EVALI) is a critical and potentially fatal form of lung injury that gained considerable public health concern in 2019. The use of e-cigarettes and vaping products is causally associated with EVALI, a condition characterized by a constellation of respiratory symptoms, such as coughing, shortness of breath, and chest pain. This comprehensive narrative literature review explores the complexities of EVALI, including its association with the structure and composition of e-cigarettes and its epidemiology, pathogenesis, clinical and radiological manifestations, management strategies, and public health implications. Moreover, it uncovers the long-term repercussions of EVALI and underscores …