Physical Sciences and Mathematics Commons^™

Incorporating Solvation Thermodynamic Mapping In Computer-Aided Drug Design, Yeonji Ji

Dissertations, Theses, and Capstone Projects

Advancements in computational techniques have revolutionized structure-based drug design, substantially improving the efficiency and effectiveness of the drug discovery process by reducing time, costs, and labor requirements. These advancements include various methods, such as investigating small molecule ligands binding to proteins, exploring alternative protein conformations, and solvation mapping on the protein surfaces. Among these methods, understanding the correlation between protein-ligand binding and the role of solvation is important.

A fundamental concept in protein-ligand binding is shape and electrostatic complementarity, which is complicated by the inherent flexibility of proteins. In the absence of small molecule ligands, proteins are complementary to surface …

The Core Of It All: From The Forest To The Concrete Jungle, Ayo Andra J. Deas

Dissertations, Theses, and Capstone Projects

The Core of It All is a component of principle within Fasaha. The mission of Fasaha is to implement programming directed toward development of one’s Core through self-actualization. Self-Actualization is defined as bringing forth the total essential qualities of one’s own consciousness, character, and identity through positive behavior. Throughout this manuscript, principle is defined as the standard of natural essential qualities determining intrinsic consciousness, character and identity. Programming is defined as providing with intrinsic instructions for the automatic performance of a task.

Fasaha is a support service that enhances the existing organization’s service. Throughout this dissertation, it will be apparent …

Positron Emission Tomography In Oncology And Environmental Science, Samantha Delaney

Dissertations, Theses, and Capstone Projects

The last half century has played witness to the onset of molecular imaging for the clinical assessment of physiological targets. While several medical imaging modalities allow for the visualization of the functional and anatomical properties of humans and living systems, few offer accurate quantitation and the ability to detect biochemical processes with low-administered drug mass doses. This limits how physicians and scientists may diagnose and treat medical issues, such as cancer, disease, and foreign agents.

A promising alternative to extant invasive procedures and suboptimal imaging modalities to assess the nature of a biological environment is the use of positron emission …

Towards A New Role Of Mitochondrial Hydrogen Peroxide In Synaptic Function, Cliyahnelle Z. Alexander

Student Theses and Dissertations

Aerobic metabolism is known to generate damaging ROS, particularly hydrogen peroxide. Reactive oxygen species (ROS) are highly reactive molecules containing oxygen that have the potential to cause damage to cells and tissues in the body. ROS are highly reactive atoms or molecules that rapidly interact with other molecules within a cell. Intracellular accumulation can result in oxidative damage, dysfunction, and cell death. Due to the limitations of H₂O₂ (hydrogen peroxide) detectors, other impacts of ROS exposure may have been missed. HyPer7, a genetically encoded sensor, measures hydrogen peroxide emissions precisely and sensitively, even at sublethal levels, during …

Rational Design Of Peptide-Based Materials Informed By Multiscale Molecular Dynamics Simulations, Dhwanit Rahul Dave

Dissertations, Theses, and Capstone Projects

The challenge of establishing a sustainable and circular economy for materials in medicine and technology necessitates bioinspired design. Nature's intricate machinery, forged through evolution, relies on a finite set of biomolecular building blocks with through-bond and through-space interactions. Repurposing these molecular building blocks requires a seamless integration of computational modeling, design, and experimental validation. The tools and concepts developed in this thesis pioneer new directions in peptide-materials design, grounded in fundamental principles of physical chemistry. We present a synergistic approach that integrates experimental designs and computational methods, specifically molecular dynamics simulations, to gain in-depth molecular insights crucial for advancing the …

A Causal Inference Approach For Spike Train Interactions, Zach Saccomano

Dissertations, Theses, and Capstone Projects

Since the 1960s, neuroscientists have worked on the problem of estimating synaptic properties, such as connectivity and strength, from simultaneously recorded spike trains. Recent years have seen renewed interest in the problem coinciding with rapid advances in experimental technologies, including an approximate exponential increase in the number of neurons that can be recorded in parallel and perturbation techniques such as optogenetics that can be used to calibrate and validate causal hypotheses about functional connectivity. This thesis presents a mathematical examination of synaptic inference from two perspectives: (1) using in vivo data and biophysical models, we ask in what cases the …

Towards Sociobiogeochemistry: Critical Perspectives On Anthropogenic Alterations To Soil Nitrogen Chemistry Via U.S. Urban And Suburban Development, Christopher D. Ryan

Dissertations, Theses, and Capstone Projects

The ecological impacts of changes to land use are relevant to concerns about climate change, eutrophication of waterbodies, and reductions in biodiversity. As a foundational component of ecosystem functioning, changes to soil biogeochemistry have significant effects on overall ecosystem health. With cities continuing to grow and develop in extent, the impacts of urbanization and suburbanization on soils are of particular concern. Despite a wide range of natural climatic and geologic conditions, several factors have driven similar patterns of land transformation and management across the United States. In particular, federal initiatives including the Home Owners Loan Corporation, the Federal Housing Administration, …

Celestial Bodies, Rebecca L. Rand, Mark Popinchalk

Capstones

Most of us will never come close to touching space. But space touches us every day. On Celestial Bodies, journalist Rebecca Rand and astronomer Mark Popinchalk explore the ways outer space interacts with life on earth.

In Episode 1, hosts Rebecca Rand and Mark Popinchalk explore how, for millions of years, trees have been recording celestial events in space. Within the rings of their trunks, trees store radiation from solar flares, supernovae, and changes in the earth’s magnetic field. The hosts talk to Dr. Ben Pope to learn more about what we can discover by looking at radioactive molecules …

Out-Of-Distribution Generalization Of Deep Learning To Illuminate Dark Protein Functional Space, Tian Cai

Dissertations, Theses, and Capstone Projects

Dark protein illumination is a fundamental challenge in drug discovery where majority human proteins are understudied, i.e. with only known protein sequence but no known small molecule binder. It's a major road block to enable drug discovery paradigm shift from single-targeted which looks to identify a single target and design drug to regulate the single target to multi-targeted in a Systems Pharmacology perspective. Diseases such as Alzheimer's and Opioid-Use-Disorder plaguing millions of patients call for effective multi-targeted approach involving dark proteins. Using limited protein data to predict dark protein property requires deep learning systems with OOD generalization capacity. Out-of-Distribution (OOD) …

Construction And Performance Optimization Of Bioconjugated Nanosensors For Early Detection Of Breast Cancer And Pro-Inflammatory Diseases, Pooja Gaikwad

Dissertations, Theses, and Capstone Projects

In recent years, nanosensors have emerged as a tool with strong potential in medical diagnostics. Single-walled carbon nanotube (SWCNT) based optical nanosensors have notably garnered interest due to the unique characteristics of their near-infrared fluorescence emission, including tissue transparency, photostability, and various chiralities with discrete absorption and fluorescence emission bands. Additionally, the optoelectronic properties of SWCNT are sensitive to the surrounding environment, which makes them suitable for in vitro and in vivo biosensing. Single-stranded (ss) DNA-wrapped SWCNTs have been reported as optical nanosensors for cancers and metabolic diseases. Breast cancer and cardiovascular diseases are the most common causes of death …

Optimization And Application Of Graph Neural Networks, Shuo Zhang

Dissertations, Theses, and Capstone Projects

Graph Neural Networks (GNNs) are widely recognized for their potential in learning from graph-structured data and solving complex problems. However, optimal performance and applicability of GNNs have been an open-ended challenge. This dissertation presents a series of substantial advances addressing this problem. First, we investigate attention-based GNNs, revealing a critical shortcoming: their ignorance of cardinality information that impacts their discriminative power. To rectify this, we propose Cardinality Preserved Attention (CPA) models that can be applied to any attention-based GNNs, which exhibit a marked improvement in performance. Next, we introduce the Directional Node Pair (DNP) descriptor and the Robust Molecular Graph …

Statistical And Biological Analyses Of Acoustic Signals In Estrildid Finches, Moises Rivera

Dissertations, Theses, and Capstone Projects

Acoustic communication is a process that involves auditory perception and signal processing. Discrimination and recognition further require cognitive processes and supporting mechanisms in order to successfully identify and appropriately respond to signal senders. Although acoustic communication is common across birds, classical research has largely disregarded the perceptual abilities of perinatal altricial taxa. Chapter 1 reviews the literature of perinatal acoustic stimulation in birds, highlighting the disproportionate focus on precocial birds (e.g., chickens, ducks, quails). The long-held belief that altricial birds were incapable of acoustic perception in ovo was only recently overturned, as researchers began to find behavioral and physiological evidence …

The Development Of Novel Radioimmunoconjugates For The Pet Imaging And Radioimmunotherapy Of Cancer, Samantha M. Sarrett

Dissertations, Theses, and Capstone Projects

Antibodies have long played a vital role in nuclear medicine for both the diagnosis and therapy of various malignancies. The role and development of antibodies in nuclear medicine can be broadly separated into three different categories: 1) bioconjugation strategies, 2) immunoPET imaging, and 3) radioimmunotherapy. This dissertation will attempt to comprehensively cover each of these categories through a series of studies, protocols, and reviews. For the bioconjugation strategies, we will describe the development of a novel site-selective bioconjugation strategy using an innovative lysine-targeting reagent, PFP-bisN₃, to prepare [⁸⁹Zr]Zr-^SSKDFO-pertuzumab for visualizing HER2+ breast cancer. Further, …

Characterization Of Boreal-Arctic Vegetation Growth Phases And Active Soil Layer Dynamics In The High-Latitudes Of North America: A Study Combining Multi-Year In Situ And Satellite-Based Observations, Michael G. Brown

Dissertations, Theses, and Capstone Projects

This dissertation examined the seasonal freeze/thaw activity in boreal-Arctic soils and vegetation physiology in Alaska, USA and Alberta, Canada, using in situ environmental measurements and passive microwave satellite observations. The boreal-Arctic high-latitudes have been experiencing ecosystem changes more rapidly in comparison to the rest of Earth due to the presently warming climatic conditions having a magnified effect over Polar Regions. Currently, the boreal-Arctic is a carbon sink; however, recent studies indicate a shift over the next century to become a carbon source. High-latitude vegetation and cold soil dynamics are influenced by climatic shifts and are largely responsible for the regions …

Engineered Plga Nanofibers For Drug Delivery, Andrew Mancuso

Dissertations, Theses, and Capstone Projects

Poly-lactic-co-glycolic acid (PLGA) polymers are rapidly gaining momentum as a platform for next-generation drug delivery systems due to their ease and low cost of synthesis, favorable biocompatibility and biodegradability, and lack of toxicity. In particular, the application of drug-loaded PLGA nanofibers directly to a target tissue may represent a promising alternative to traditional routes of drug administration (e.g., oral, injectable) as they offer the potential to greatly improve bioavailability, increase efficacy, and reduce off-target toxicity. Furthermore, the use of such a system may potentially allow for greater flexibility in clinical drug development, by enabling the use of compounds which have …

Shallow Water Coral Distribution And Its Response To Climate Change, Amaury De Jesus

Dissertations and Theses

Shallow water corals are one of the main reef-building organisms that secrete carbonates as their skeletons, and therefore, are one of the major sinks of CO2 in the ocean. These reef builders are also very crucial to marine environments and human society. As the global energy demand continues rising, fossil fuel burning increases at a faster pace despite the increase in energy supply using clean and renewable energy. The increase of CO2 in the atmosphere has been shown to exacerbate global warming and may cause ocean acidification, threatening the habitat of shallow-water corals. Many recent observations show alarming signs of …

Fine Characterization Of Leafing Phenology In The Brazilian Atlantic Forest By Optical And Microwave Remote Sensing, James B. Bell

Dissertations and Theses

Tropical forests provide important ecosystem functions in the global biosphere, but they remain among the most poorly understood elements of land surface models, especially with regard to their seasonal dynamics. For instance, in seasonally dry forests, the pattern of the annual green-up in their canopies closely follows annual patterns of rainfall. The same, however, does not occur in wet forest canopies which are dominated by evergreen trees. In the latter, water is not scarce enough to limit leaf photosynthetic function. Canopy leafing phenology in these forests is therefore poorly characterized by optical remote sensing methods which are not sensitive to …

Machine Learning Approach To Predict Tdcs-Induced Electric Current In The Human Brain, Chikako Olsen

Dissertations and Theses

Background: Transcranial direct current stimulation (tDCS) is a promising non-invasive method for treating neurological and psychiatric disorders and enhancing cognitive function. However, the underlying mechanisms of tDCS are not fully understood, and there is no ground truth for determining, non-invasively, where in the brain tDCS electrical currents flow. At the same time, effective neuronal engagement from tDCS requires accurate localization of the induced currents to specific brain target regions. Machine Learning (ML) has the potential to significantly improve the accuracy and precision of tDCS current prediction. This study aims to develop a novel approach using ML to predict the location …

Methods For Drone Trajectory Analysis Of Bottlenose Dolphins (Tursiops Truncatus), Jillian D. Bliss

Theses and Dissertations

With the increase in the use of UAS (Unmanned Aerial Systems) for marine mammal research, there is a need for the development of methods of analysis to transform UAS high resolution video into quantitative data. This study sought to develop a preliminary method of analysis that would quantify and present a way to visualize the dynamics and relative spatial distribution and changes in distribution of bottlenose dolphins (Tursiops truncatus) in the waters of Turneffe Atoll, Belize. This approach employs a previously developed video tracking program ‘Keypoint Tracking’ that enables manual tracking of individual dolphins and the creation of …

The Microscopical Evidence Traces Analysis Of Household Dust And Its Statistical Significance As A Definitive Identification Technique, Stephanie Polifroni

Dissertations, Theses, and Capstone Projects

Evidence found at crime scenes is used to assist in creating a link the suspect, the victim, and the scene. As stated by the Locard’s Principle, every contact leaves a trace, that evidence can be used to link together an investigation. Traces are collected in hopes that they can be identified and associated to an individual or individuals to help solve that particular crime. However, the strongest conclusion for evidence traces is an association to a source, and unless a physical match of some kind is found, an individualization cannot be established even when known sample is available. However, having …

Nutrient Dynamics And Ecosystem Development Of Urban Forests, Gisselle A. Mejía

Dissertations, Theses, and Capstone Projects

Urban growth and expansion are a major component of global environmental change, with impacts on climate, air and water quality, biodiversity, and human well-being. Forests embedded in urban landscapes are critical in mitigating these impacts at local, regional, and continental scales. However, assessing urban forests is difficult because cities are heterogenous in physical, chemical, biological, and social dimensions. This heterogeneity has constrained how urban forests are defined, and therefore, how they are studied. The objective of this dissertation is to determine how these biophysical and social factors drive ecological processes in urban forests and will address three outstanding challenges in …

Conformation Of The U12-U6atac Snrna Complex Of The Minor Spliceosome And Binding By Ntc-Related Protein Rbm22, Joanna Ciavarella

Dissertations, Theses, and Capstone Projects

Splicing of precursor messenger (pre-m)RNA is a critical process in eukaryotes in which the non-coding regions, called introns, are removed and coding regions, or exons, are ligated to form a mature mRNA. This process is catalyzed by the spliceosome, a multi-mega Dalton ribonucleoprotein complex assembled from five small nuclear ribonucleoproteins (snRNP) in the form of small nuclear (sn)RNA-protein complexes (U1, U2, U4, U5 and U6) and >100 proteins. snRNA components catalyze the two transesterification reactions while proteins perform critical roles in assembly and rearrangement. U2 and U6 snRNAs are the only snRNAs directly implicated in catalyzing the splicing of pre-mRNA. …

Quantifying Aboveground Biomass In A Tropical Forest Using A Lidar Waveform Weighted Allometric Model, Alejandro Rojas

Theses and Dissertations

Our knowledge of the distribution and amount of terrestrial above ground biomass (AGB) has increased using lidar technology. Recent advancements in satellite lidar has enabled global mapping of forest biomass and structure. However, there are large biases in satellite lidar estimates which impacts our understanding of carbon dynamics, particularly in tropical forests.

Ni-Meister et al. (2022) developed a lidar full waveform weighted height-based allometric model which produced very good results in temperate deciduous/conifer forest in the continental US. The purpose of this study was to evaluate this biomass model in an African tropical forest using the Land Vegetation and Ice …

Investigation Of The Association Of Exposures To Fire-Related Hazards With Pulmonary Function Of Firefighters, David G. Goldfarb

Dissertations and Theses

Background. Firefighters are habitually exposed to hazardous toxicants which place them at an elevated risk for numerous adverse health outcomes. An example of this is the associations observed in other works between inhalation of combustion byproducts from urban structural fires and both acute and chronic pulmonary dysfunction. To-date, the characterization of firefighters’ exposures to dangerous chemicals in smoke from non-wildfire incidents, both directly through personal monitoring and indirectly from work-related records is scarce. Prior works investigating the association between routine firefighting and pulmonary function have relied on crude metrics such as years of service and numbers of responses to …

Development Of Optical Nanomaterial For Enhanced Cerenkov Imaging, Qize Zhang

Dissertations, Theses, and Capstone Projects

Cancer is a significant public health problem worldwide and is the second leading cause of death in the United States. Imaging has increasingly been used over the last two decades to improve the diagnosis and guidance of tumor tissue removal surgery. Among the most widely used techniques for in vivo imaging are planar and tomographic fluorescence imaging and bioluminescence imaging. Despite their utility, these techniques are primarily restricted to preclinical use. Factors that have prevented translation from the bench to the bedside include depth-penetration considerations, regulatory issues, and toxicity. A recent development in nuclear imaging has been the ability to …

Symmetry-Inspired Analysis Of Biological Networks, Ian Leifer

Dissertations, Theses, and Capstone Projects

The description of a complex system like gene regulation of a cell or a brain of an animal in terms of the dynamics of each individual element is an insurmountable task due to the complexity of interactions and the scores of associated parameters. Recent decades brought about the description of these systems that employs network models. In such models the entire system is represented by a graph encapsulating a set of independently functioning objects and their interactions. This creates a level of abstraction that makes the analysis of such large scale system possible. Common practice is to draw conclusions about …

The Significance Of Sonic Branding To Strategically Stimulate Consumer Behavior: Content Analysis Of Four Interviews From Jeanna Isham’S “Sound In Marketing” Podcast, Ina Beilina

Student Theses and Dissertations

Purpose:
Sonic branding is not just about composing jingles like McDonald’s “I’m Lovin’ It.” Sonic branding is an industry that strategically designs a cohesive auditory component of a brand’s corporate identity. This paper examines the psychological impact of music and sound on consumer behavior reviewing studies from the past 40 years and investigates the significance of stimulating auditory perception by infusing sound in consumer experience in the modern 2020s.

Design/methodology/approach:
Qualitative content analysis of audio media was used to test two hypotheses. Four archival oral interview recordings from Jeanna Isham’s podcast “Sound in Marketing” featuring the sonic branding experts …

Water-Based Lead Generation, Brian Olson

Dissertations, Theses, and Capstone Projects

Water-based Lead Generation. The opioid epidemic and the SARS-CoV-2 pandemic are current serious challenges whose devastating effects could be assuaged through the development of new drugs. Opioids that are functional painkillers, that are less likely to cause overdose, and small molecule drugs that could inhibit the life cycle of SARS-CoV-2 would be useful. The work herein investigated the use of water molecules for lead generation in drug development against opioid receptors and SARS-CoV-2 viral proteins. In opioid receptor binding sites, purported bridging waters were obtained from crystal waters or from molecular dynamics simulations, as Hydration Site Analysis was used to …

Connecting Communities To Coastal Resilience: Enhancing Sustainability Through Public Participation In Salt Marsh Management And Restoration In Suffolk County, Ny, Jennifer L. Mcgivern

Dissertations, Theses, and Capstone Projects

Coastal resiliency is becoming significantly more critical to the livelihood of coastal communities as the frequency and intensity of storm events increases and is exacerbated by rising sea levels due to climate change. In October 2012 Superstorm Sandy impacted the New York-New Jersey area costing over $70 billion in storm damages and 147 lives lost, as storm surges surpassed record highs for the region. Protruding more than 100 miles into the Atlantic Ocean with over 1,000 miles of shoreline, Long Island is particularly vulnerable to the increasingly ferocious and numerous storms as well as the rising sea levels that climate …

Don't Sell Them Short, There's More To Bacterial Natural Products Than Antibiotics, Alison Clare Domzalski

Dissertations, Theses, and Capstone Projects

Recent genomic studies of microbiomes have revealed an overwhelming number of biosynthetic genes of unknown function. Most of these “cryptic” biosynthetic genes are not expressed in laboratory monocultures of individual microbes. Thus, there remains tremendous untapped potential for natural products discovery. Here we employ mixed microbial culture (MMC) as a simple yet powerful approach to awaken cryptic biosynthetic gene clusters. Our preliminary studies demonstrated that arrays of metabolites could be induced in MMCs upon environmental cues, such as surface adhesion. Using this system, we have screened, identified, and isolated bioactive bacterial metabolites, which were characterized structurally and biologically. Of the …