Chemistry Commons^™

Molecular-Level Design Of Heterometallic Precursors For Rechargeable Battery Cathode Materials, Yuxuan Zhang

Electronic Theses & Dissertations (2024 - present)

The synthetic methods for rechargeable battery cathodes are rapidly evolving along with the continuous advancement of the materials themselves. Utilizing precursors for the synthesis of Li- and Na-ion cathode materials are known to ensure a phase-pure product with isotropic element distribution, thereby further enhancing the electrochemical properties of the cathode material. As more cathode materials with complex compositions continue to emerge, the strategies for designing the corresponding precursors are also getting diversified. One of the most promising directions is the employment of single-source precursors (SSPs), defined as molecules that contain all necessary elements in the proper ratio and decomposable under …

Stabilizing Bulk Lead-Free Tin Halide Perovskites, William Rice

Electronic Theses & Dissertations (2024 - present)

Tin halide perovskites are a growing candidate in the semiconducting materials field due to their band gap, and ability to be doped (specifically p-type doped). Halide perovskites are sensitive to light and air which causes the degradation of the material from its preferred cubic perovskite lattice. This thesis introduces a way of stabilizing bulk CsSnCl3 through the Goldschmidt tolerance factor. It will also introduce potential new ways to p-type dope halide perovskites. We attempted to p-type dope our halide perovskite by substitutional, interstitial, and vacancy doping to increase the carrier concentration to compete with current perovskites. During our trials of …

Structural Biology Of Diaphanous-1 And Its Role In Human Pathology, Gregory G. Theophall

Electronic Theses & Dissertations (2024 - present)

DIAPH1 is diaphanous related formin which polymerizes actin into filaments and is important to cytoskeleton dynamics.[1, 2] The dysregulation and aberrant activation of DIAPH1 is known to cause deafness[3, 4] and clotting disorders,[5] and is recently implicated in the inflammatory responses associated with cardiovascular and diabetic pathology.[6-9] Despite this, activation of the full length structure and its regulation are poorly understood.[10-12] Therefore, the main objective of this dissertation is to explore the structural, autoinhibitory, and regulatory properties of DIAPH1 in the context of disease pathology. Herein, I show that DIAPH1 has a dynamic structure which is regulated through negative cooperativity, …

Mixed Quantum/Classical Calculations Of Rotationally Inelastic Scattering In The Co + Co System: A Comparison With Fully Quantum Results, Dulat Bostan, Bikramaditya Mandal, Carolin Joy, Michał Żółtowski, François Lique, Jérôme Loreau, Ernesto Quintas-Sánchez, Adrian Batista-Planas, Richard Dawes, Dmitri Babikov

Chemistry Faculty Research and Publications

An updated version of the CO + CO potential energy surface from [R. Dawes, X. G. Wang and T. Carrington, J. Phys. Chem. A 2013, 117, 7612] is presented, that incorporates an improved treatment of the asymptotic behavior. It is found that this new surface is only slightly different from the other popular PES available for this system in the literature [G. W. M. Vissers, P. E. S. Wormer and A. Van Der Avoird, Phys. Chem. Chem. Phys. 2003, 5, 4767]. The differences are quantified by expanding both surfaces over a set of analytic functions and comparing the behavior of …

Scattering In Extreme Environments: General Discussion, Dmitri Babikov

Chemistry Faculty Research and Publications

No abstract provided.

Scattering Of Larger Molecules – Part 1: General Discussion, Dmitri Babikov

Chemistry Faculty Research and Publications

No abstract provided.

Scattering At Condensed-Phase Surfaces: General Discussion, Dmitri Babikov

Chemistry Faculty Research and Publications

No abstract provided.

Synthesis And Evaluation Of 5-(Heteroarylmethylene)Hydantoins As Glycogen Synthase Kinase-3Β Inhibitors, Nicholas O. Schneider, Keandra Gilreath, Daniel J. Burkett, Martin St. Maurice, William A. Donaldson

Chemistry Faculty Research and Publications

Glycogen synthase kinase-3 (GSK-3) is a serine/threonine kinase which plays a center role in the phosphorylation of a wide variety of proteins, generally leading to their inactivation. As such, GSK-3 is viewed as a therapeutic target. An ever-increasing number of small organic molecule inhibitors of GSK-3 have been reported. Phenylmethylene hydantoins are known to exhibit a wide range of inhibitory activities including for GSK-3β. A family of fourteen 2-heterocycle substituted methylene hydantoins (14, 17–29) were prepared and evaluated for the inhibition of GSK-3β at 25 μM. The IC50 values of five of these compounds was determined; the two best inhibitors …

Efficient Synthesis Of Thiazole-Fused Bisnoralcohol Derivatives As Potential Therapeutic Agents, Subrata Roy, Hansa Raj Kc, Sanjay Adhikary, Alexander N. Erickson, Mohammad Abrar Alam

Chemistry Faculty Research and Publications

Thiazole derivatives are known for a wide range of therapeutic properties. Bisnoralcohol is an inexpensive natural product obtained by the biodegradation of sterols. This article describes an efficient synthesis of a library of thiazole-fused bisnoralcohol derivatives. These novel compounds have been studied for their antineoplastic and antibacterial properties, which led to the discovery of hit compounds with therapeutic potential. The antibacterial compound is noncytotoxic and nonhemolytic against cancer cell lines and sheep red blood cells, respectively. Several of the antineoplastic compounds showed activity against human cancer cell lines with growth inhibition at submicromolar concentration.

Coordination Chemistry Using Strategic Design Of Ligands For Switchable Properties, Delara Joekar

Theses and Dissertations (Comprehensive)

Coordination-driven self-assemblies are multifunctional molecular systems that provide an efficient method for miniaturization towards functional devices with diverse applications. Herein, the synthesis of novel pyrazole-based ligands suitable for construction of coordination assemblies is reported. These were designed using a strategy that incorporates the presence of both cationic and anionic coordination sites, and a third site for further functionalization. This design strategy has been used because there is still a knowledge gap for controlling the directionality of weak molecular forces in the presence of stronger competing forces. The structural characterization of these ligands, their Hirshfeld surface analysis, and select coordination complexes …

Mixed Quantum/Classical Theory For Rotationally Inelastic Scattering Of Identical Collision Partners: Revised, Dulat Bostan, Bikramaditya Mandal, Dmitri Babikov

Chemistry Faculty Research and Publications

Mixed quantum/classical theory (MQCT) for the treatment of rotationally inelastic transitions during collisions of two identical molecules, described either as indistinguishable or distinguishable partners, is reviewed. The treatment of two molecules as indistinguishable includes symmetrization of rotational wavefunctions, introduces exchange parity, and leads to state-to-state transition matrix elements different from those in the straightforward treatment of molecules as distinguishable. Moreover, the treatment of collision partners as indistinguishable is eight times faster. Numerical results presented herein for H₂ + H₂, CO + CO and H₂O + H₂O systems indicate good agreement of MQCT calculations …

Autoregulatory Mechanism Of Enzyme Activity By The Nuclear Localization Signal Of Lysine-Specific Demethylase 1, Dulmi Senanayaka, Danyun Zeng, Sahar Alishiri, William J. Martin, Khadijah I. Moore, Roshni Patel, Zigmund Luka, Alexander Hirschi, Nicholas J. Reiter

Chemistry Faculty Research and Publications

The N-terminal region of the human lysine-specific demethylase 1 (LSD1) has no predicted structural elements, contains a nuclear localization signal (NLS), undergoes multiple posttranslational modifications (PTMs), and acts as a protein-protein interaction hub. This intrinsically disordered region (IDR) extends from core LSD1 structure, resides atop the catalytic active site, and is known to be dispensable for catalysis. Here, we show differential nucleosome binding between the full-length and an N terminus deleted LSD1 and identify that a conserved NLS and PTM containing element of the N terminus contains an alpha helical structure, and that this conserved element impacts demethylation. Enzyme assays …

Development Of Novel Protein Digestion And Quantitation Methods For Mass Spectrometic Analysis, Yongling Ai

Dissertations

Proteins are the workhorses of biology, playing multifaceted roles in maintaining cellular function, signaling, and response to environmental cues. Understanding their abundance and dynamics is pivotal for unraveling the complexities of biological processes, which underpins the foundations of molecular and cellular biology. Accurate measurement of protein quantities provides insights into cellular homeostasis, facilitates the discovery of biomarkers, and sheds light on the molecular mechanisms of diseases, bridging the gap between the molecular intricacies of proteins and their functional consequences in health and disease. The evolution of protein quantitation methodologies, from classical colorimetric assays to sophisticated mass spectrometry-based approaches, has expanded …

Ipq Descriptor

Level 3

No abstract provided.

Balancing Quality Assurance & Innovation In Pharma, Emma Ramnarine

Level 3

At the Pharmaceutical Regulatory Science Team (PRST) workshop on ICH Q9(R1), held at the Technological University Dublin in early June 2023, Boehringer Ingelheim US Biopharma Operations Product Management & Development Operations Head Emma Ramnarine shared her insights on balancing quality assurance and innovation in pharmaceutical manufacturing. She addressed: ● patient-centered transformation ● a watershed moment in her career ● understanding the drug shortage problem ● disruptive collaboration, and ● systems thinking

approaches. Click here for the slides accompanying Ramnarine’s remarks. She connected some of her remarks for the pharmaceutical industry to those made in the previous talk by Ed Hoffman, …

Quality Reborn, Anders Vinther

Level 3

It is time for Quality leaders to not only fulfill the traditional role of ensuring cGMP compliance within the company but also take the Quality profession to the level of business leadership like Deming did in Japan after World War II. FDA has recently stated that they have low confidence in quality management maturity of the pharmaceutical industry.

For quality leaders to also become good business leaders we must educate them in ways that are different from what we currently do. The education should be in the 6 areas

• Visibly Demonstrating Responsibility of Quality
• Risk-Informed Decision Making and Communication
• Engaging …

Risk-Based Decision-Making – Using Knowledge Of Risk Throughout The Lifecycle, Michael Schousboe

Level 3

This article is based on a presentation given at the event ICH Q9(R1): The Next Frontier hosted by TU Dublin, Grangegorman 01-June-2023

An audience with international thought leaders exploring how the effective use of knowledge can enhance QRM outcomes to benefit the patient

Achieving Warranted Acceptance Of Biotechnologies, Emily Grayek, Baruch Fischhoff

Level 3

The U.S. has faced long-standing shortages of generic drugs, causing negative health effects and spikes in drug costs. To address these shortages, investments in critical technologies and policies to support their adoption will be needed. The success of these technologies and policies depends on public acceptance. We studied public acceptance using the mental model approach, which identifies gaps in understanding that can be addressed with communications. We began with semi-structured interviews with experts in pharmaceutical manufacturing. Based on these interviews, we developed and conducted surveys of the general public, physicians, and pharmacists. Similar strategies could be applied to improve communications …

Exploring The Role Of Knowledge In The Pharma Workplace Of The Future: An Interactive Workshop Exploring Culture, Km And Opex, Stephanie Friedrichsen, Nuala Calnan (Editor), Martin J. Lipa

Level 3

This article presents a summary of an interactive workshop facilitated by Nuala Calnan and Stephanie Friedrichsen during the conference: ‘ICH Q9(R1): The Next Frontier’ held in Technological University Dublin, Ireland, on 1 June 2023. The summary was prepared by the workshop facilitators in conjunction with Martin Lipa who was a participant at the workshop. The article is written to give a high-level overview of the discussions which took place during the workshop and is not intended to be a complete representation of all the activities, insights and findings.

Hpra’S Kevin O’Donnell On The Ich Q9 Revision And Considerations For Its Implementation, Kevin O'Donnell

Level 3

At the June 2023 PRST meeting on the ICH Q9 revision, HPRA Market Compliance Manager and Senior GMP Inspector Kevin O’Donnell, who has been serving as rapporteur for ICH Q9 (R1), addressed the changes introduced in the revision, the practicalities of implementation, and his “personal thoughts” on the implementation process. Click here for ICH Q9(R1) with the changes highlighted by O’Donnell, and here for the slides accompanying O’Donnell’s remarks. Formatting

changes and other minor edits have been made for clarity by IPQ. Expressions of thanks to the meeting organizers/attendees and disclaimers that the presentation represents the speaker’s views and not …

Leveraging Advanced Analytics In The Pharmaceutical Industry, Patrick O'Sullivan

Level 3

This article is a transcribed and lightly edited version of Patrick O’Sullivan’s oral presentation to a seminar hosted on 1 June 2023 by the Pharmaceutical Regulatory Science Team (PRST), TU Dublin, titled ICH Q9(R1): The Next Frontier – An audience with international thought leaders exploring how the effective use of knowledge can enhance QRM outcomes to benefit the patient. Patrick presented an overview of how one could leverage advanced analytics in the pharmaceutical Industry.

Agenda From June 1st Conference

Level 3

No abstract provided.

Valerie Mulholland On Improving Rbdm Effectiveness, Valerie Mulholland

Level 3

No abstract provided.

Speaker Bios

Level 3

No abstract provided.

Ipq Bibliography Pac Km Qrm 2010 - 2023

Level 3

No abstract provided.

Industry/Regulator Dialogue On Knowledge Management Is Intensifying In Wake Of Ich’S Q12 Initiative, ( Ipq )

Level 3

No abstract provided.

The Investigation Of The Antimicrobial And Biofilm-Disrupting Properties Of Synthesized Hemibastadin Derivatives, Antonio Harvey, Andrew A. Yeagley

Longwood Senior Thesis Proposal

We want to investigate structural changes to the core hemibastadin structure while attempting to make these derivatives biologically safer. Since these modifications have never been done before, we will need to design a synthesis of these new molecules. Due to the nature of the molecules (dimers), a divergent synthesis that allows for the creation of both halves simultaneously seems most appropriate. A successful synthesis of these compounds will allow us to further investigate these derivatives for their antimicrobial and biofilm-disrupting properties.

Identification Of Scientific Argumentation Ability Of High School Students On Optical Instrument Material, Rais Muktamar Amin, Parno Parno, Sentot Kusairi, Marlina Ali

Jurnal Pendidikan Sains

Optical instruments play a crucial role in physics education, providing essential material for students to understand complex concepts. This study aims to evaluate the scientific argumentation abilities of high school students regarding optical instruments. Conducted as a quantitative descriptive study, the research involved 60 eleventh-grade MIPA students from SMA Laboratorium UM. The research instrument was a scientific argumentation test comprising 12 essay questions, designed according to the Toulmin Argumentation Pattern (TAP) adaptation indicators, with a reliability coefficient of 0.332. Student responses were classified into five levels of scientific argumentation based on the TAP model, as developed by Sampson, Enderle, and …

Analyzing Physics Students’ Misconceptions About Simple Electrical Circuits, Sapta Adiguna, Shinta Dewi Susanti, Sentot Kusairi, Iwan Setiawan

Jurnal Pendidikan Sains

This study investigates the prevalence and types of misconceptions among first-year Physics Education students regarding simple electrical circuits using the Simple Electric Circuits Diagnostic Test (SECDT). Employing a quantitative descriptive approach, the research analyzes responses from a sample of 42 students, selected through convenience sampling. The SECDT, a three-tier diagnostic instrument with a reliability of 0.69, identifies student misconceptions by categorizing responses into scientific knowledge, misconceptions, no understanding, and lack of knowledge. The results indicate significant gender differences in the types and prevalence of misconceptions. Male students exhibited a higher percentage of misconceptions (77.5%) compared to female students (62.8%). Notably, …

Covalent Inhibition Of Enzyme Sortase A As A New Pathway Against Bacterial Resistance Of Staphylococcus Aureus, Umyeena Bashir

Master's Theses

The continued rise of antibiotic-resistant bacteria, such as MRSA (methicillin-resistant Staphylococcus aureus), has made the discovery of novel antibiotics critical. While bacteriostatic and bactericidal antibiotics inevitably exert evolutionary pressure on bacteria to develop resistance, small molecules that target mechanisms of bacterial virulence present a promising alternative for treatment. Sortase A (Srt A), a cysteine protease of S. aureus, promotes bacterial virulence by covalently attaching proteins such as pilin to the bacterial surface, enabling bacterial adhesion to mammalian cells. Inhibitory studies of this enzyme have gained prominent interest as a new pathway for drug development since blocking this enzyme's ability to …