Chemistry Commons^™

Probing Shielding Tensor Components Of Amino Acids Using Nuclear Magnetic Resonance, Shiva Agarwal

Dissertations

Chirality is fundamental to terrestrial life. While most amino acids exist as nonsuperimposable mirror images, amino acids in terrestrial life are homochiral, with the L-enantiomer being ubiquitous. The detection of an excess of L-amino acids in carbonaceous meteorites suggests that extraterrestrial processes may have contributed to this enantiomeric excess (ee). One proposed mechanism, the magnetochiral model, provides a potential explanation for this phenomenon in stellar environments characterized by strong magnetic and electric fields and the presence of relativistic leptons. According to this model, subtle differences in the electronic environments of chiral amino acids under such conditions …

The Influence Of Black Soldier Fly Residue On Watermelon Growth And The Properties Of A Coarse-Textured Ultisol, Benedict Onyebuchi Unagwu, Chidiebere Fransica Odu, Chinedu Felix Amuji, Michael Onyedika Eze, Nancy Ekene Ebido, Chidike Ude Abara, Chioma Rosita Igboka, Uchechukwu Paschal Chukwudi

Chemistry Faculty Research & Creative Works

Improving the fertility status of nutrient-depleted soils is critical to achieving food security. The negative effects of chemical fertilizers on soils necessitate the global quest for eco-friendly, effective, and sustainable alternatives. This work assessed the effect of black soldier fly (BSF) residue application on soil properties and watermelon growth. The study was set up in a completely randomized design with six replications. The treatments were BSF1 (BSF applied at 10 t ha⁻¹), BSF2 (20 t ha⁻¹), BSF3 (30 t ha⁻¹), and control. The plant data collected in this study were vine length, leaf width, …

Unveiling Exosomal Biomarkers In Neurodegenerative Diseases: Lc-Ms-Based Profiling, Yue Bi, Liang Wang, Chunyan Li, Zhiying Shan, Lanrong Bi

Michigan Tech Publications

Exosomes, small extracellular vesicles secreted by various cell types, play a critical role in intercellular communication and are increasingly recognized as key players in the progression of neurodegenerative diseases (NDs). Their ability to carry and propagate pathogenic proteins such as amyloid-beta, tau, and alpha-synuclein have established exosomal biomarkers as both key players in disease pathology and promising indicators for early diagnosis. Liquid chromatography-mass spectrometry (LC-MS) has emerged as a powerful tool for the comprehensive analysis of exosomal cargo, enabling the identification of proteins, metabolites, and other molecules associated with neurodegeneration. This review explores the structural composition, biogenesis, and role of …

Characterizing Electrospray Performance Of Hydroxylammonium Nitrate (Han) And 2-Hydroxyethylhydrazinium Nitrate (Hehn) Ionic Liquids By Mass Spectrometry And Dynamics Simulations, Wenjing Zhou

Dissertations, Theses, and Capstone Projects

Dual-mode propulsion combines chemical and electric propulsion methods into a single compact system by sharing hardware and propellant for both modes, offering complementary advantages tailored to specific mission needs. A promising propellant candidate for dual-mode propulsion is a binary mixture of hydroxylammonium nitrate (HAN) and 2-hydroxyethylhydrazinium nitrate (HEHN) ionic liquids (ILs). Each of the two ILs was developed as a greener alternative to the traditional, yet toxic, hydrazine monopropellant used in chemical propulsion. Recently, their potentials in electrospray propulsion have garnered attention. This thesis focused on the investigation of reaction dynamics and kinetics of HAN, HEHN and their binary mixture …

An Inquiry Into The Physics Of Mixing And Floc Filtration, Andrew P. Pennock

Dissertations

Flocculation and clarification are two essential processes to deliver safe water at a reasonable cost to consumers. There are two major thrusts to the research presented in this dissertation. The first is to better characterize the physics and mixing parameters used for the design of hydraulic flocculators in the context of drinking water treatment plants. The second major thrust is to investigate floc filtration as a mechanism for the removal of primary particles during floc blanket clarification.

The intensity of mixing in environmental and chemical engineering applications is often characterized by the Camp and Stein velocity gradient. This parameter has …

Identifying Antimalarials That Disrupt Malaria Parasite Transmission When Fed To The Mosquito, Sarah N. Farrell, Anton Cozijnsen, Vanessa Mollard, Papireddy Kancharla, Rozalia A. Dodean, Jane X. Kelly, Geoffrey I. Mcfadden, Christopher D. Goodman

Chemistry Faculty Publications and Presentations

A decade-long decline in malaria cases has plateaued, primarily due to parasite drug resistance and mosquito resistance to insecticides used in bed nets and indoor residual spraying. Here, we explore the innovative control strategy targeting Plasmodium with antimalarials during the mosquito stages. This strategy has the potential to reduce the risk of resistance emerging because a relatively small population of parasites within the mosquito is subject to selection. After validating mosquito feeding strategies, we screened a range of parasiticidal compounds by feeding them to mosquitoes already infected with mouse malaria (P. berghei). Three antimalarials showed activity against P. berghei in …

Strongly Confined Bi2se3 Quantum Dots Via Pulsed Laser Ablation In Liquids, Gregory Guisbiers, Rajendra Subedi, Burningham Burningham, Francisco Francisco Ruiz-Zepeda, Qiaohui Zhou, Xin Lu

Faculty Scholarship

Bismuth selenide (Bi2Se3) is a binary compound displaying a strong spin−orbit coupling, resulting in a narrow bulk bandgap material with a gapless metallic surface. By shrinking the size of Bi2Se3 within the strong confinement regime, its optoelectronic properties changed drastically. To achieve this goal, strongly confined Bi2Se3 quantum dots (QDs) were produced by pulsed laser ablation in liquids (PLAL). The laser used for the synthesis was a nanosecond Nd/YAG laser emitting at 1064 nm and pulsing at ∼13 mJ/pulse. The irradiation of the bulk target was performed at 1 kHz in acetone and lasted 5 min. Finally, the Bi2Se3 QDs …

Preparation And Modification Of Mxene Composites For Application In Electrochemical Energy Storage, Zhang-Hai You, Ding-Ze Lu, Kiran Kumar Kondamareddy, Wen-Ju Gu, Peng-Fei Cheng, Jing-Xuan Yang, Rui Zheng, Hong-Mei Wang

Journal of Electrochemistry

With the acceleration of advanced industrialization and urbanization, the environment is deteriorating rapidly, and non-renewable energy resources are depleted. The gradual advent of potential clean energy storage technologies is particularly urgent. Electrochemical energy storage technologies have been widely used in multiple fields, especially supercapacitors and rechargeable batteries, as vital elements of storing renewable energy. In recent years, two-dimensional material MXene has shown great potential in energy and multiple application fields thanks to its excellent electrical properties, large specific surface area, and tunability. Based on the layered materials of MXene, researchers have successfully achieved the dual functions of energy storage and …

Three-Dimensional Melamine Carbon Sponge/Nai As Cathode Materials For Sodium-Ion Batteries, Qian-Ying Huang, Yue Liu, Zi-Xin Lin, Shu-Yi Zheng, Ting-Ting Mei, Yu-Ting Tang, Ying-He Zhang, Jun Liu

Journal of Electrochemistry

The sodium-iodine (Na-I) battery exhibits significant potential as an alternative energy storage device to the lithium-ion battery. However, its development is hindered by inadequate electrical and thermal stability, as well as the dissolution and shuttling of polyiodide. In this study, we report a preparation method for melamine carbon sponge (MC) via carbonizing a commercially available kitchen sponge. It was revealed that the as-prepared MC, composed of unique self-growing carbon nanotubes, could provide both physical and chemical adsorption capabilities for intermediate polyiodides to improve the electrochemical performance of NaI. Consequently, the NaI/MC electrode effectively minimized polyiodide dissolution and reduced the electrochemical …

Understanding The Morphology And Mass Transport Resistance Of Mesoporous Carbon-Supported Pemfc Based On Modeling Analysis, Hao Deng, Jia Liu, Zhong-Jun Hou

Journal of Electrochemistry

Mesoporous carbon supports mitigate Pt sulfonic poisoning through nanopore-confined Pt deposition, yet their morphological impacts on oxygen transport remain unclear. This study integrates carbon support morphology simulation with an enhanced agglomerate model to establish a mathematical framework elucidating pore evolution, Pt utilization, and oxygen transport in catalyst layers. Results demonstrate dominant local mass transport resistance governed by three factors: (1) active site density dictating oxygen flux; (2) ionomer film thickness defining shortest transport path; (3) ionomer-to-Pt surface area ratio modulating practical pathway length. At low ionomer-to-carbon (I/C) ratios, limited active sites elevate resistance (Factor 1 dominant). Higher I/C ratios improve …

Benchtop-Scale High Temperature Molten Salt Electrochemical Reactors: Experimental Setup And Considerations, Haley Hoover, Ivy Wu, Oluwatamilore Olushina, Robert Bell, Kerry Rippy

Reviews, Analyses, and Instructional Studies in Electrochemistry (RAISE)

Molten salt electrochemical reduction (MSER) is the dominant production method for aluminum and titanium, and emerging technologies for producing other commodity metals with these highly electrified techniques have demonstrated promising results. However, the scale up of MSER of materials such as iron and silicon are limited by the challenging issues of materials compatibility and impurity control. This work describes an experimental MSER setup using both chloride and carbonate salts. This setup is designed for operations outside of a glovebox, which is practical from an industrial perspective, but creates unique challenges. This work serves as a practical guide to discuss some …

Optimization Of Renewable Energy Systems: Comparative Analysis Of Advanced Algorithms And Photovoltaic-Electrolyzer Performance For Cost Reduction And Efficiency Enhancement, Mohamed-Amine Babay, Mustapha Adar, Ahmed Chebak, Mustapha Mabroukia

Journal of Electrochemistry

The increasing demand for cost-effective and efficient renewable energy solutions presents significant optimization challenges in hybrid energy systems. This paper addresses these challenges by conducting a comparative analysis of three advanced optimization algorithms—Lévy Flight Optimization (LFO), Archimedean Optimization (AO), and Quantum Gorilla Optimization (QGO)—to minimize the Total Net Present Cost (TNPC) and Levelized Cost of Energy (LCOE) in hybrid renewable energy systems. The study integrates critical cost parameters such as Capital Expenditure (CAPEX), Operational Expenditure (OPEX), replacement costs, and salvage values into an advanced optimization framework. Three system configurations are evaluated: Wind Turbines and Fuel Cells (WT/FC), Photovoltaic Systems and …

Theoretical Insights Into The Atomic And Electronic Structures Of Polyperyleneimide: On The Origin Of Photocatalytic Oxygen Evolution Activity, Yi-Qing Wang, Zhi Lin, Ming-Tao Li, Shao-Hua Shen

Journal of Electrochemistry

Polymeric perylene diimide (PDI) has been evidenced as a good candidate for photocatalytic water oxidation, yet the origin of the photocatalytic oxygen evolution activity remains unclear and needs further exploration. Herein, with crystal and atomic structures of the self-assembled PDI revealed from the X-ray diffraction pattern, the electronic structure is theoretically illustrated by the first-principles density functional theory calculations, suggesting the suitable band structure and the direct electronic transition for efficient photocatalytic oxygen evolution over PDI. It is confirmed that the carbonyl O atoms on the conjugation structure serve as the active sites for oxygen evolution reaction by the crystal …

The Nitrogen-Vacancy-Nitrogen Color Center: A Ubiquitous Visible And Near-Infrared-Ii Quantum Emitter In Nitrogen-Doped Diamond, Brett C. Johnson, Mitchell O. De Vries, Alexander J. Healey, Marco Capelli, Anjay Manian, Giannis Thalassinos, Amanda N. Abraham, Harini Hapuarachchi, Tingpeng Luo, Vadym N. Mochalin, Jan Jeske, Jared H. Cole, Salvy Russo

Chemistry Faculty Research & Creative Works

Photoluminescent defects in diamond, such as the nitrogen-vacancy (NV) color center, are at the forefront of emerging optical quantum technologies. Most emit in the visible and near-infrared spectral region below 1000 nm (NIR-I), limiting their applications in photonics, fiber communications, and biology. Here, we show that the nitrogen-vacancy-nitrogen (N2V) center, which emits in the visible and near-infrared-II (NIR-II, 1000-1700 nm), is ubiquitous in as-synthesized and processed nitrogen-doped diamond, ranging from bulk samples to nanoparticles. We demonstrate that N2V is also present in commercially available state-of-the-art NV diamond sensing chips made via chemical vapor deposition (CVD). In high-pressure high-temperature (HPHT) diamonds, …

Color Tests For The Presumptive Identification Of A Range Of Benzodiazepines, Regan Mulvin

Honors Projects

Color tests are presumptive chemical tests that determine the class of drug in both laboratory and field settings. Despite the rising popularity of benzodiazepines and the usefulness of color tests, there is no widely accepted color test for identifying them. This study tested six different color tests against five benzodiazepines, including diazepam, clonazepam, lorazepam, alprazolam, and flualprazolam, to identify which of the tests would work most generally across all benzodiazepines. Of the six tests, the McKibben test, the Janovsky test, and the Zimmerman test all showed potential usefulness as a presumptive color test. More studies should be done on a …

Nuclear Magnetic Resonance Dynamics Of Pyrazole-Litfsi Eutectic Solvents As Promising Electrolytes, Emilia Pelegano-Titmuss, Giselle De Araujo Lima E Souza, Muhammad Zulqarnain, Ramez Elgammal, Thomas Zawodzinski, Steven Greenbaum

Undergraduate Research

Deep Eutectic Solvents (DESs) have emerged as promising candidates to replace conventional organic solvents in various technological applications due to their low vapor pressure, non-flammability, and ease of preparation at low costs. In particular, Type IV DESs, which are composed of metal salts and hydrogen bond donors, are possible replacements for lithium-ion battery electrolytes due to their potential of having high lithium transference numbers. In this study, we investigated solvents of Pyrazole and LiTFSI at varying molar ratios using Fast Field Cycling (FFC) NMR Relaxometry. Notably, the 1:2 LiTFSI: Pyrazole sample shows distinct behavior, exhibiting enhanced relaxation rates for ^{1 …}

Characterization Of Sars-Cov-2 Replication And Transcription Complexes Via Structural And Evolutionary Approaches, Amelie Ghirardo, Ben Shabatian, Avishai Aghelian, Kyle Tau, Eleonora Gianti

Undergraduate Research

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) caused around 700M cases and over 7M COVID-19-related deaths recorded worldwide (World Health Organization, March 2025). Aiming to effectively combat this and other disease-causing Coronaviruses (CoV), unprecedented research efforts led to the development of new vaccines and antiviral therapies. Due to emergence of variants of concern (VOCs) with increased transmissibility, immune evasion from vaccination, and potential to resist the available treatments, SARS-CoV-2 continues to represent a major threat to global health. Hence, there is a pressing need to discover new antivirals with broad-spectrum efficacy against multiple SARS-CoV-2 variants and related CoVs. This project …

Transformer Decoder-Enhanced Swin Unetr For Multi-Organ Semantic Segmentation On Openkbp: Improving Radiotherapy Planning Accuracy, Zainab Adnan Jwad, Israa Hadi Ali

Karbala International Journal of Modern Science

Accurate segmentation of organs-at-risk (OARs) in head and neck CT scans is crucial for radiotherapy planning. The CNN-based decoder limitation of Swin UNETR hinders its capacity to process meaningful information from multiple organ positions essential for accurate medical segmentation. The proposed Transformer Decoder-enhanced Swin UNETR model targets the OpenKBP dataset multi-organ segmentation through its dedicated design for this purpose. The model utilizes transformers along with cross-attention approaches in its decoder to improve segmentation mask outputs through analysis of extensive global information. The model gets additional feature representation power through the addition of squeeze-and-excitation (SE) blocks linked with spatial attention mechanisms …

Computational Approach: 3d-Qsar, Molecular Docking, Molecular Dynamics Simulation Investigations, Drug- Like-Ness, And Dft Score Evaluation Of A Potential Novel And Retrosynthesis Of Some Tr-H Derivatives As Streptococcus Pneumoniae Drug., Belaidi Mustapha, Tchouar Noureddine, Djelilate Mohammed, Saleh Bufarwa, Dalal K. Thbayh

Karbala International Journal of Modern Science

Streptococcus pneumoniae is the main source of hospital-acquired pneumonia and meningococcal pneumonia in children, adults, and the elderly, especially the immunocompromised. Recently, it has attracted the attention of many research studies around the world as a potential target for remediation. TR-H are considered SP antibacterial agents, as they can inhibit. To describe their mode of action and to identify new antibacterial drugs against Streptococcus pneumoniae exhibiting the TR-H scaffold, the present work included 3D-QSAR, in- silico pharmacokinetic evaluation and molecular simulation modelling of TR-H. Using an atom-based method for quantitative structure-activity relationship (QSAR) study, a comprehensive 3D-QSAR model …

Conformational Change In A Four-Tetrad Dna G-Quadruplex Upon Intercalation Of A Small-Molecule Ligand Pydh2, Kailey N. Martin, Gwendolyn Lam , '24, O. Reznichenko, K. E. Brunner, M. J. Zdilla, Sawyer E. Mccarthy, Liliya A. Yatsunyk

Chemistry & Biochemistry Faculty Works

G-quadruplexes (G4s) are non-canonical DNA structures implicated in a number of biological processes. Small-molecule ligands can alter stability and folding of G4s, which can potentially be exploited for therapeutic purposes. In this work, we investigate the interaction of telomeric DNA fragment from Tetrahymena thermophila (TET25, 5′-G(TTGGGG)₄-3′) with a G4 ligand PyDH2 belonging to the bisquinolinium family. When alone, TET25 adopts a mixture of three conformations, with the most abundant being a four-tetrad hybrid G4. In the presence of PyDH2, surprisingly, TET25 folds into an antiparallel chair G4, with PyDH2 intercalated between G-tetrads 2 and 3, according to our crystal structure. …

Integrative Computational Modeling Of Distinct Binding Mechanisms For Broadly Neutralizing Antibodies Targeting Sars-Cov-2 Spike Omicron Variants: Balance Of Evolutionary And Dynamic Adaptability In Shaping Molecular Determinants Of Immune Escape, Mohammed Alshahrani, Vedant Parikh, Brandon Foley, Gennady M. Verkhivker

Mathematics, Physics, and Computer Science Faculty Articles and Research

In this study, we conducted a comprehensive analysis of the interactions between the receptor-binding domain (RBD) of the SARS-CoV-2 spike protein and four neutralizing antibodies—S309, S304, CYFN1006, and VIR-7229. Using integrative computational modeling that combined all-atom molecular dynamics (MD) simulations, mutational scanning, and MM-GBSA binding free energy calculations, we elucidated the structural, energetic, and dynamic determinants of antibody binding. Our findings reveal distinct dynamic binding mechanisms and evolutionary adaptation driving the broad neutralization effect of these antibodies. We show that S309 targets conserved residues near the ACE2 interface, leveraging synergistic van der Waals and electrostatic interactions, while S304 focuses on …

Utilization Of Flow Cytometry, Metabolomic Analyses And A Feline Infectious Peritonitis Case Study To Evaluate The Physiological Impact Of Polyprenyl Immunostimulant, Irene Lee, Amar Desai, Akshay Patil, Yan Xu, Kelley Pozza-Adams, Anthony J. Berdis

Chemistry Faculty Publications

Measles, hepatitis C, and COVID-19 are significant human diseases caused by RNA viruses. While vaccines exist to prevent infections, there are a small number of currently available therapeutic agents that can effectively treat these diseases after infection occurs. This study explores a new therapeutic strategy using a small molecule designated polyprenyl immunostimulant (PI) to increase innate immune responses and combat viral infections. Using a multi-disciplinary approach, this study quantifies the effects of PI in mice and THP-1 cells using flow cytometry to identify immune phenotypic markers and mass spectroscopy to monitor the metabolomic profiles of immune cells perturbed by PI …

Application Of Quechers Extraction Method For Optimization Of Organic Matters In Oil Sand By Ultrahigh Fourier Transform Infrared Orbitrap-Mass Spectrometry, Gbenga Aladekoyi, Emmanuel G. Olumayede, Samuel O. Olusanya, Simeon Schum

Michigan Tech Publications

This work focuses on the performance of composite solvents using the QuEchERs extraction (quick, easy, cheap, effective, rugged, and safe) method in bitumen recovery and determination of organic matters present in the oil sands of the Okitipupa area of southwestern Nigeria. Different correlated parameters, such as extraction time (h), stirring time (r/ min), change in temperature (°C), and type of solvent (heptane—toluene and dichloromethane—toluene), solvent ratios (2: 8, 3: 7, 5: 5, 7: 3, and 8: 2) were used to optimize dissolved organic matters from the oil sands using QuEchERs extraction method. Ratios 1 g/2.5 ml for each solvent mix …

Protein Stability Retention Under Harsh Conditions, Kaylen Su

Student Theses and Dissertations

Plastic waste is a growing environmental concern due to its resistance to natural degradation, leading to long-term accumulation in landfills and oceans. One potential solution is enzymatic degradation, where specific enzymes break down plastic into smaller, biodegradable components. However, enzymes often lose their effectiveness under the extreme conditions plastics experience during manufacturing, such as high temperatures, mechanical stress, and dehydration. This study explores whether small molecules, known as ligands, can help stabilize enzymes and improve their ability to break down plastics.

Using molecular dynamics simulations, we tested four ligands—poly(ethylene glycol) (PEG), 6-hydroxyhexanoic acid (HHA), benzalkonium chloride (BC), and 6-aminohexanoic acid …

Ph Dependent Structural Characterization Of Ich Ensembles Needed For Catalysis, Kevin C. Prososki

Honors Program: Senior Projects (Public)

No abstract provided.

A Catalytic Pathway For The Formation Of Cyanobenzene In Nitrogen-Rich Environments And The Spectroscopy Of The Reactive Intermediates, Vincent J. Esposito, Silvia Alessandrini, David Dubois, Ryan Fortenberry

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

The catalytic reaction of isocyanobenzene (C₆H₅NC) with NCN⁻ produces cyanobenzene (C₆H₅NC) through various highly stable reactive intermediate species. Nitrogen-rich environments such as Titan’s atmosphere serve as favorable locations to study reaction pathways involving nitrogenated species contributing to organic growth. Formation pathways of cyanobenzene have been characterized, but none with the contribution of anions or phenyl groups. In regions with a high abundance of nitrogen anions, such as Titan’s atmosphere, reactions with species such as NCN⁻ may play a role in the formation of cyanobenzene. Highly accurate computational methods are used …

Sequence Conservation Of Suppressor Of Ikk Epsilon Phosphorylation Sites, Kaydence M. Isaacs

Undergraduate Honors Theses

Suppressor of IKK epsilon (SIKE) is a protein that is implicated in immune response signaling pathways. SIKE interaction networks suggest roles in cell motility and macromolecular complexes mediating kinase/phosphatase activity. In this project, we aim to better understand the function of SIKE by analyzing amino acid sequences across different species. In human SIKE, viral infection leads to phosphorylation of SIKE at defined serine residues. Comparing SIKE sequences, and specifically these phosphorylation sites, allows us to discover its ancestral connections to innate immune function. This has particular applications in bridging the evolutionary gap between fungi and metazoa SIKE sequences. Multiple sequence …

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 …

Complementary Design Of Optical And Photochemical Systems, Joshua Plank

Chemistry Theses and Dissertations

The ability to manipulate chemical systems has been prized through history as the bridge between the macroscopic and microscopic worlds. As an example, the camera obscura has arguably existed since the earliest days of humanity; however, it was the discovery of early silver halide chemistry that lead to the ability to fix these images into the earliest photographs. In modern photolithography employed in electronics manufacturing, the primary resolution limits arise not from the chemistry of the molecules involved, but from the limits of the systems used to project light. Thus, as much as photochemistry advances, optical imaging and projection techniques …

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 …