Physical Sciences and Mathematics Commons^™

Development Of An Enhanced Sampling Workflow To Accelerate Molecular Docking With Sparse Biophysical Information, Zachary Stichter

Masters Theses & Specialist Projects

Rapid docking of flexible biological macromolecules remains a significant open challenge in protein structure determination. While rigid docking is relatively simple with toolkits such as TagDock, a key obstacle to rapid flexible docking is the complexity and roughness of the free energy surface associated with protein conformational motion (often termed the many-minima problem), meaning conventional molecular dynamics methods do not effectively sample protein conformations near the interaction complex in accessible timescales. Methods such as metadynamics and replica exchange molecular dynamics exist to ameliorate this obstacle, yet these methods use nonphysical biases or random swaps to enhance sampling. In contrast, high …

A Reliable Diabetic Retinopathy Grading Via Transfer Learning And Ensemble Learning With Quadratic Weighted Kappa Metric, Sai Venkatesh Chilukoti, Liqun Shan, Vijay Srinivas Tida, Anthony S. Maida, Xiali Hei

Computer Science Faculty Publications

The most common eye infection in people with diabetes is diabetic retinopathy (DR). It might cause blurred vision or even total blindness. Therefore, it is essential to promote early detection to prevent or alleviate the impact of DR. However, due to the possibility that symptoms may not be noticeable in the early stages of DR, it is difficult for doctors to identify them. Therefore, numerous predictive models based on machine learning (ML) and deep learning (DL) have been developed to determine all stages of DR. However, existing DR classification models cannot classify every DR stage or use a computationally heavy …

Convolutional Neural Network-Based Gene Prediction Using Buffalograss As A Model System, Michael Morikone

Complex Biosystems PhD Program: Dissertations

The task of gene prediction has been largely stagnant in algorithmic improvements compared to when algorithms were first developed for predicting genes thirty years ago. Rather than iteratively improving the underlying algorithms in gene prediction tools by utilizing better performing models, most current approaches update existing tools through incorporating increasing amounts of extrinsic data to improve gene prediction performance. The traditional method of predicting genes is done using Hidden Markov Models (HMMs). These HMMs are constrained by having strict assumptions made about the independence of genes that do not always hold true. To address this, a Convolutional Neural Network (CNN) …

Motif-Cluster: A Spatial Clustering Package For Repetitive Motif Binding Patterns, Mengyuan Zhou

Department of Computer Science and Engineering: Dissertations, Theses, and Student Research

Previous efforts in using genome-wide analysis of transcription factor binding sites (TFBSs) have overlooked the importance of ranking potential significant regulatory regions, especially those with repetitive binding within a local region. Identifying these homogenous binding sites is critical because they have the potential to amplify the binding affinity and regulation activity of transcription factors, impacting gene expression and cellular functions. To address this issue, we developed an open-source tool Motif-Cluster that prioritizes and visualizes transcription factor regulatory regions by incorporating the idea of local motif clusters. Motif-Cluster can rank the significant transcription factor regulatory regions without the need for experimental …

Exploring The Genotypic And Phenotypic Differences Distinguishing Lactobacillus Jensenii And Lactobacillus Mulieris, Adriana Ene, Swarnali Banerjee, Alan J. Wolfe, Catherine Putonti

Mathematics and Statistics: Faculty Publications and Other Works

Lactobacillus crispatus, Lactobacillus gasseri, Lactobacillus iners, and Lactobacillus jensenii are dominant species of the urogenital microbiota. Prior studies suggest that these Lactobacillus species play a significant role in the urobiome of healthy females. In our prior genomic analysis of all publicly available L. jensenii and Lactobacillus mulieris genomes at the time (n = 43), we identified genes unique to these two closely related species. This motivated our further exploration here into their genotypic differences as well as into their phenotypic differences. First, we expanded genome sequence representatives of both species to 61 strains, including publicly available …

Hydropower To The People: Implications Of A Comparative Macroinvertebrate Study On Either Side Of The Central Hidroeléctrica Topo In Tungurahua, Ecuador, Grace Mazur

Independent Study Project (ISP) Collection

This study uses macroinvertebrates as bioindicators to assess the water quality upstream and downstream of a hydroelectric project in Ecuador’s eastern cloud forest. Ecuador has increasingly turned to hydropower to supply its energy needs as pressure mounts to turn away from fossil fuels. This transition has been realized on the Río Topo, located in the province of Tungurahua. This study aims to determine how the Central Hidroeléctrica Topo (CHT), a diversion hydroelectric project (HEP) constructed on the Río Topo in the 2010s, has affected the water quality of the river. Samples were taken of benthic (bottom-dwelling) macroinvertebrates in the Río …

A Growth Model For Arctica Islandica: The Performance Of Tanaka And The Temptation Of Von Bertalanffy—Can The Two Coexist?, John M. Klinck, Eric N. Powell, Kathleen M. Hemeon, Jillian R. Sower, Daniel R. Hennen

CCPO Publications

Organisms increase in size over time (age) due to excess assimilation over metabolic (respiration) energy demands. Most organisms reach a maximum size with increasing age as gain and loss balance. The von Bertalanffy length-at-age relationship, which is commonly used in fishery assessment calculations, imposes such a maximum size. However, some fished species, such as ocean quahogs, Arctica islandica, are long lived and continue to grow at old age. The Tanaka age-at-length relationship has continued growth at old age, but is rarely used in stock assessment models. A modified form of the von Bertalanffy model is presented, which mimics the …

Teloportwrapper: A New Tool For Understanding The Dynamic World Of Fungal Telomere Ends, Trey Stansfield

Mahurin Honors College Capstone Experience/Thesis Projects

Telomeres are repetitive DNA sequence motifs found at eukaryote chromosome ends. Telomeres help protect chromosome ends from DNA damage and promote chromosome stability. Chromosomes play important roles in aging, mutation, and cancer. Eukaryotic pathogens also use telomeres to mutate and manage virulence genes. In response to chromosome end breakage newly formed telomeres, called de novo telomeres, are formed to recreate the lost telomere and sub-telomeric regions.

Magnaporthe oryzae is a fungal pathogen which causes wheat blast, a deadly plant disease in wheat. Magnaporthe oryzae is also known for its highly variable sub-regions which show high amounts of induced variability due …

Ubjective Information And Survival In A Simulated Biological System, Tyler S. Barker, Massimiliano Pierobon, Peter J. Thomas

School of Computing: Faculty Publications

Information transmission and storage have gained traction as unifying concepts to characterize biological systems and their chances of survival and evolution at multiple scales. Despite the potential for an information-based mathematical framework to offer new insights into life processes and ways to interact with and control them, the main legacy is that of Shannon’s, where a purely syntactic characterization of information scores systems on the basis of their maximum information efficiency. The latter metrics seem not entirely suitable for biological systems, where transmission and storage of different pieces of information (carrying different semantics) can result in different chances of survival. …

Assessing The Threat Of Coral Decline On Fish Diversity In Response To Temperature, Ryland Talmadge

Independent Study Project (ISP) Collection

Misali, a PECCA-protected island off the east coast of Pemba, Tanzania, is considered to be a marine biodiversity hotspot with a protected Non-Extractive Zone (NEZ) and remaining Extractive Zone (EZ). Upon protection, the island’s fringe reefs faced severe coral bleaching during the 1998 bleaching event, estimated to kill up to 70% of corals. Since the event, several others have occurred in addition to restructuring the management plan in 2006 to expand the region to 1000km. While the damage from the most recent coral bleaching event in 2020 has yet to be surveyed, this study investigates the current reef health in …

The Development Of Inhibitors For Sars-Cov-2 Orf8, My Thanh Thao Nguyen

CSB and SJU Distinguished Thesis

An unexpected outbreak of SARS-CoV-2 caused a worldwide pandemic in 2020. Many repurposed drugs were tested, but there are currently only three FDA approved antivirals (Merck’s antiviral Molnupiravir, Pfizer’s antiviral Paxlovid, and Remdisivir).1 Most of the antiviral drugs tested SARS-CoV-2 main protease and RNA-dependent RNA polymerase. However, it is important to explore different drug targets of SARS-CoV-2 to prepare for the virus mutations of the future. This research looks at an alternative approach in which SARSCoV- 2 Open Reading Frame 8 (ORF8), which has been shown to be a rapidly evolving hypervariable gene, was chosen to be the protein of …

A Machine Learning Framework For Identifying Molecular Biomarkers From Transcriptomic Cancer Data, Md Abdullah Al Mamun

FIU Electronic Theses and Dissertations

Cancer is a complex molecular process due to abnormal changes in the genome, such as mutation and copy number variation, and epigenetic aberrations such as dysregulations of long non-coding RNA (lncRNA). These abnormal changes are reflected in transcriptome by turning oncogenes on and tumor suppressor genes off, which are considered cancer biomarkers.

However, transcriptomic data is high dimensional, and finding the best subset of genes (features) related to causing cancer is computationally challenging and expensive. Thus, developing a feature selection framework to discover molecular biomarkers for cancer is critical.

Traditional approaches for biomarker discovery calculate the fold change for each …

The Online Ordering Behaviors Among Participants In The Oklahoma Women, Infants, And Children Program: A Cross-Sectional Analysis, Qi Zhang, Kayoung Park, Junzhou Zhang, Chuanyi Tang

Department of Marketing Faculty Scholarship and Creative Works

The Special Supplemental Nutrition Program for Women, Infants, and Children (WIC) is a nutrition assistance program in the United States (U.S.). Participants in the program redeem their prescribed food benefits in WIC-authorized grocery stores. Online ordering is an innovative method being pilot-tested in some stores to facilitate WIC participants’ food benefit redemption, which has become especially important in the COVID-19 pandemic. The present research aimed to examine the online ordering (OO) behaviors among 726 WIC households who adopted WIC OO in a grocery chain, XYZ (anonymous) store, in Oklahoma (OK). These households represented approximately 5% of WIC households who redeemed …

Upregulation Of Cd36, A Fatty Acid Translocase, Promotes Colorectal Cancer Metastasis By Increasing Mmp28 And Decreasing E-Cadherin Expression, James Drury, Piotr G. Rychahou, Courtney O. Kelson, Mariah E. Geisen, Yuanyuan Wu, Daheng He, Chi Wang, Eun Y. Lee, B. Mark Evers, Yekaterina Y. Zaytseva

Surgery Faculty Publications

Altered fatty acid metabolism continues to be an attractive target for therapeutic intervention in cancer. We previously found that colorectal cancer (CRC) cells with a higher metastatic potential express a higher level of fatty acid translocase (CD36). However, the role of CD36 in CRC metastasis has not been studied. Here, we demonstrate that high expression of CD36 promotes invasion of CRC cells. Consistently, CD36 promoted lung metastasis in the tail vein model and GI metastasis in the cecum injection model. RNA-Seq analysis of CRC cells with altered expression of CD36 revealed an association between high expression of CD36 and upregulation …

Genetic Contributors Of Incident Stroke In 10,700 African Americans With Hypertension: A Meta-Analysis From The Genetics Of Hypertension Associated Treatments And Reasons For Geographic And Racial Differences In Stroke Studies, Nicole D. Armstrong, Vinodh Srinivasasainagendra, Amit Patki, Rikki M. Tanner, Bertha A. Hidalgo, Hemant K. Tiwari, Nita A. Limdi, Ethan M. Lange, Leslie A. Lange, Donna K. Arnett, Marguerite R. Irvin

Epidemiology and Environmental Health Faculty Publications

Background: African Americans (AAs) suffer a higher stroke burden due to hypertension. Identifying genetic contributors to stroke among AAs with hypertension is critical to understanding the genetic basis of the disease, as well as detecting at-risk individuals.

Methods: In a population comprising over 10,700 AAs treated for hypertension from the Genetics of Hypertension Associated Treatments (GenHAT) and Reasons for Geographic and Racial Differences in Stroke (REGARDS) studies, we performed an inverse variance-weighted meta-analysis of incident stroke. Additionally, we tested the predictive accuracy of a polygenic risk score (PRS) derived from a European ancestral population in both GenHAT and REGARDS AAs …

Characterizing Long Covid: Deep Phenotype Of A Complex Condition, Rachel R. Deer, Madeline A. Rock, Nicole Vasilevsky, Leigh Carmody, Halie Rando, Alfred J. Anzalone, Marc D. Basson, Tellen D. Bennett, Timothy Bergquist, Eilis A. Boudreau, Carolyn T. Bramante, James Brian Byrd, Tiffany J. Callahan, Lauren E. Chan, Haitao Chu, Christopher G. Chute, Ben D. Coleman, Hannah E. Davis, Joel Gagnier, Casey S. Greene, Ramakanth Kavuluru

Institute for Biomedical Informatics Faculty Publications

BACKGROUND: Numerous publications describe the clinical manifestations of post-acute sequelae of SARS-CoV-2 (PASC or "long COVID"), but they are difficult to integrate because of heterogeneous methods and the lack of a standard for denoting the many phenotypic manifestations. Patient-led studies are of particular importance for understanding the natural history of COVID-19, but integration is hampered because they often use different terms to describe the same symptom or condition. This significant disparity in patient versus clinical characterization motivated the proposed ontological approach to specifying manifestations, which will improve capture and integration of future long COVID studies.

METHODS: The Human Phenotype Ontology …

Verrucous Carcinoma Of The Vulva: Patterns Of Care And Treatment Outcomes., Sara M. Dryden, Leonid B. Reshko, Jeremy T. Gaskins, Scott R. Silva

Faculty Scholarship

Background: Verrucous vulvar carcinoma (VC) is an uncommon and distinct histologic subtype of squamous cell carcinoma (SCC). The available literature on VC is currently limited to case reports and small single institution studies. Aims: The goals of this study were to analyze data from the National Cancer Database (NCDB) to quantitate the incidence of VC and to investigate the effects of patient demographics, tumor characteristics, and treatment regimens on overall survival (OS) in women with verrucous vulvar carcinoma. Methods and results: Patients diagnosed with vulvar SCC or VC between the years of 2004 and 2016 were identified in the NCDB. …

Investigating The Impact Of Land Use On Avian Diversity And Abundance In Areas Surrounding Mabamba Swamp, Uganda, Sydney Marie Jones

Independent Study Project (ISP) Collection

The primary objective of this study was to investigate the impact of wetland-adjacent land use on avian species richness and abundance areas surrounding Mabamba Swamp, Uganda. Four types of land use were investigated: Eucalyptus plantations, wetland-edge agricultural fields, residential areas, and mature secondary forests. A total of 40-morning point counts were conducted for ten days in late November and late December of 2021. One-way ANOVA tests and Tukey’s HSD tests revealed significant differences in mean avian richness and abundance between all sites except residential areas and Nkima Forest. Additionally, Nkima Forest was found to contain the most number of specialist …

Bone Quality And Fractures In Women With Osteoporosis Treated With Bisphosphonates For 1 To 14 Years, Hartmut H. Malluche, Jin Chen, Florence Lima, Lucas J. Liu, Marie-Claude Monier-Faugere, David A. Pienkowski

Internal Medicine Faculty Publications

Oral bisphosphonates are the primary medication for osteoporosis, but concerns exist regarding potential bone-quality changes or low-energy fractures. This cross-sectional study used artificial intelligence methods to analyze relationships among bisphosphonate treatment duration, a wide variety of bone-quality parameters, and low-energy fractures. Fourier transform infrared spectroscopy and histomorphometry quantified bone-quality parameters in 67 osteoporotic women treated with oral bisphosphonates for 1 to 14 years. Artificial intelligence methods established two models relating bisphosphonate treatment duration to bone-quality changes and to low-energy clinical fractures. The model relating bisphosphonate treatment duration to bone quality demonstrated optimal performance when treatment durations of 1 to 8 …

Graph-Theoretic Partitioning Of Rnas And Classification Of Pseudoknots-Ii, Louis Petingi

Publications and Research

Dual graphs have been applied to model RNA secondary structures with pseudoknots, or intertwined base pairs. In previous works, a linear-time algorithm was introduced to partition dual graphs into maximally connected components called blocks and determine whether each block contains a pseudoknot or not. As pseudoknots can not be contained into two different blocks, this characterization allow us to efficiently isolate smaller RNA fragments and classify them as pseudoknotted or pseudoknot-free regions, while keeping these sub-structures intact. Moreover we have extended the partitioning algorithm by classifying a pseudoknot as either recursive or non-recursive in order to continue with our research …

Pattern Of Use Of Electronic Health Record (Ehr) Among The Chronically Ill: A Health Information National Trend Survey (Hints) Analysis, Rose Calixte, Sumaiya Islam, Zainab Toteh Osakwe, Argelis Rivera, Marlene Camacho-Rivera

Publications and Research

Effective patient–provider communication is a cornerstone of patient-centered care. Patient portals provide an effective method for secure communication between patients or their proxies and their health care providers. With greater acceptability of patient portals in private practices, patients have a unique opportunity to manage their health care needs. However, studies have shown that less than 50% of patients reported accessing the electronic health record (EHR) in a 12-month period. We used HINTS 5 cycle 1 and cycle 2 to assess disparities among US residents 18 and older with any chronic condition regarding the use of EHR for secure direct messaging …

Taxonomic Annotation Of Near-Coral Seawater Microbiota In Kilifi, Kenya, Megan Ruoff

Independent Study Project (ISP) Collection

The general objective of this study was to analyze the microbiome of seawater above a coral reef in Kilifi, Kenya. Specific objectives included establishing a baseline microbiota profile, classifying the identified organisms at various taxonomic levels, and conjecturing about reef health from the presence or absence of bioindicator species including Vibrio bacteria. Sequenced 16S rRNA gene sequences from seawater samples at Kuruwitu Conservancy in Kilifi, Kenya were taxonomically classified by exact matching employing the Dada2 software package and the naïve Bayesian classifier method with 97% similarity cut off. The seawater microbiota contained mostly Proteobacteria (73.28%), followed by Bacteroidetes (14.08%) and …

Assessing And Mapping The Spatial-Temporal Change In Forest Phenology Of Arabuko-Sokoke Forest Using Moderate Resolution Satellite, Bailey Ytterdahl

Independent Study Project (ISP) Collection

This study focuses on coastal forests in Kenya that have some of the highest variety of flora and fauna, specifically Arabuko Sokoke Forest. Arabuko Sokoke Forest is located 110 miles north of Mombasa and 18 kilometers south of Malindi. This forest is known to be a worldwide biodiversity hotspot that is home to endemic and rare plants and animals. Within the Arabuko Sokoke Forest ecosystem, there are two main issues that challenge the conservation of the area. First, there has been more competition for land, primarily for agriculture and development. Second, there is an increase demand for forest resources due …

Real World Clinicopathologic Observations Of Patients With Metastatic Solid Tumors Receiving Immune Checkpoint Inhibitor Therapy: Analysis From Kentucky Cancer Registry, Aasems Jacob, Jianrong Wu, Jill M. Kolesar, Eric B. Durbin, Aju Mathew, Susanne Arnold, Aman Chauhan

Biostatistics Faculty Publications

The state of Kentucky has the highest cancer incidence and mortality in the United States. High‐risk populations such as this are often underrepresented in clinical trials. The study aims to do a comprehensive analysis of molecular landscape of metastatic cancers among these patients with detailed evaluation of factors affecting response and outcomes to immune checkpoint inhibitor (ICI) therapy. We performed a retrospective analysis of metastatic solid tumor patients who received ICI and underwent molecular profiling at our institution.

Sixty nine patients with metastatic solid tumors who received ICI were included in the study. Prevalence of smoking and secondhand tobacco exposure …

Red Drum And Spotted Seatrout Live-Release Tournament Mortality And Dispersal, T. Reid Nelson, Crystal Hightower, Sean P. Powers

University Faculty and Staff Publications

Although catch-and-release fishing tournaments undoubtedly reduce mortality of target species, postrelease mortality and fish stockpiling at release sites remain common concerns related to these tournaments. The impacts of liverelease tournaments on freshwater species have been widely studied. However, research on estuarine sport fishes is lacking even though catch-and-release tournaments targeting these species are prevalent and popular recreational fisheries exist. Therefore, we estimated the post-weigh-in mortality and dispersal of Red Drum Sciaenops ocellatus and Spotted Seatrout Cynoscion nebulosus released from the 2016–2018 Alabama Deep Sea Fishing Rodeo live-weigh-in categories using acoustic telemetry. To concurrently estimate overall post-weigh-in mortality and dispersal, we …

Extending Import Detection Algorithms For Concept Import From Two To Three Biomedical Terminologies, Vipina K. Keloth, James Geller, Yan Chen, Julia Xu

Publications and Research

Background: While enrichment of terminologies can be achieved in different ways, filling gaps in the IS-A hierarchy backbone of a terminology appears especially promising. To avoid difficult manual inspection, we started a research program in 2014, investigating terminology densities, where the comparison of terminologies leads to the algorithmic discovery of potentially missing concepts in a target terminology. While candidate concepts have to be approved for import by an expert, the human effort is greatly reduced by algorithmic generation of candidates. In previous studies, a single source terminology was used with one target terminology.

Methods: In this paper, we are extending …

Connections In The Underworld: A Morphological And Molecular Study Of Diversity And Connectivity Among Anchialine Shrimp., Robert Eugene Ditter

FIU Electronic Theses and Dissertations

This research investigates the distribution and population structure of crustaceans, endemic to anchialine systems in the tropical western Atlantic focusing on cave-dwelling shrimp from the family Barbouriidae. Taxonomic and molecular tools (genetic and genomic) are utilized to examine population dynamics and the presence of phenotypic hypervariation (PhyV) of the critically endangered species Barbouria cubensis (von Martens, 1872). The presence of PhyV and its geographic distribution is investigated among anchialine populations of B. cubensis from 34 sites on Abaco, Eleuthera, and San Salvador, Bahamas. Examination of 54 informative morphological characters revealed PhyV present in nearly 90% (n=463) of specimens with no …

Development Of A Dna Methylation Multiplex Assay For Body Fluid Identification And Age Determination, Quentin Gauthier

FIU Electronic Theses and Dissertations

For forensic laboratories, the determination of body fluid origin of samples collected at a crime scene are typically presumptive and often destructive. However, given that in certain cases the presence of DNA is not in dispute and rather where the DNA came from is of primary concern, new methodologies are needed. Epigenetic modifications, such as DNA methylation, affect gene expression in every cell of every mammal. These DNA methylation patterns typically are observed as the addition of a methyl group on the 5’ carbon of a cytosine followed by guanine (CpG). Methylation patterns have been observed to change in response …

Deepfrag-K: A Fragment-Based Deep Learning Approach For Protein Fold Recognition, Wessam Elhefnawy, Min Li, Jianxin Wang, Yaohang Li

Computer Science Faculty Publications

Background: One of the most essential problems in structural bioinformatics is protein fold recognition. In this paper, we design a novel deep learning architecture, so-called DeepFrag-k, which identifies fold discriminative features at fragment level to improve the accuracy of protein fold recognition. DeepFrag-k is composed of two stages: the first stage employs a multi-modal Deep Belief Network (DBN) to predict the potential structural fragments given a sequence, represented as a fragment vector, and then the second stage uses a deep convolutional neural network (CNN) to classify the fragment vector into the corresponding fold.

Results: Our results show that DeepFrag-k yields …

Literature Retrieval For Precision Medicine With Neural Matching And Faceted Summarization, Jiho Noh, Ramakanth Kavuluru

Institute for Biomedical Informatics Faculty Publications

Information retrieval (IR) for precision medicine (PM) often involves looking for multiple pieces of evidence that characterize a patient case. This typically includes at least the name of a condition and a genetic variation that applies to the patient. Other factors such as demographic attributes, comorbidities, and social determinants may also be pertinent. As such, the retrieval problem is often formulated as ad hoc search but with multiple facets (e.g., disease, mutation) that may need to be incorporated. In this paper, we present a document reranking approach that combines neural query-document matching and text summarization toward such retrieval scenarios. Our …