Physical Sciences and Mathematics Commons^™

Atomistic Assessment Of Drug-Phospholipid Interactions Consequent To Cancer Treatment: A Study Of Anthracycline Cardiotoxicity, Yara Elsayed Ahmed

Theses and Dissertations

Despite being one of the most effective chemotherapeutic agents developed to date, Anthracyclines are notorious for their cardiotoxicity. Their clinical use is frequently limited both in dosage and in prescription due to the severe cardiac damage they cause. The mechanism of anthracycline-induced cardiotoxicity is not yet fully understood. However, it is hypothesized that interactions with the myocardial membrane play an important role in imparting cardiotoxicity. In this study, we use molecular dynamics simulations and density functional theory calculations to study the anthracycline drug molecules and the interactions that they have with the myocardial membrane. We construct a myocardial membrane model …

Hydroponic And Soilless Culture Systems And Transplant Practices Influence Production Of Basil (Omicum Basilicum L.), Samuel Warren Edward Doty

Graduate Theses and Dissertations

Two controlled-environment greenhouse experiments evaluated (1) plant growth and morphology of basil (Omicum basilicum L.) grown in three different hydroponic and soilless substrate systems and (2) seedling tray cell-count and transplant date into hydroponic culture effects on basil growth and yield at harvest. For the first experiment, four basil cultivars (‘Genovese’, ‘Mrs. Burns Lemon’, ‘Sweet Thai’, and ‘Cinnamon’) were grown in deep flow technique (DFT) hydroponics, nutrient film technique (NFT) hydroponics, and a novel shallow aggregate ebb-and-flood (SAEF) soilless substrate system and were harvested after 21 d. Plant yield and morphological characteristics measured at harvest included shoot fresh mass, shoot …

A Theoretical Study Of Interaction Of Nanoparticles With Biomolecule, Chunhui Liu

Dissertations, Master's Theses and Master's Reports - Open

Many types of materials at nanoscale are currently being used in everyday life. The production and use of such products based on engineered nanomaterials have raised concerns of the possible risks and hazards associated with these nanomaterials. In order to evaluate and gain a better understanding of their effects on living organisms, we have performed first-principles quantum mechanical calculations and molecular dynamics simulations. Specifically, we will investigate the interaction of nanomaterials including semiconducting quantum dots and metallic nanoparticles with various biological molecules, such as dopamine, DNA nucleobases and lipid membranes.

Firstly, interactions of semiconducting CdSe/CdS quantum dots (QDs) with the …

Computational Investigation Of The Bioactive Selenium Compounds Ebselen And Selenious Acid, Sonia Antony

Chemistry & Biochemistry Theses & Dissertations

Selenium, a toxic element, is required in trace quantities for the proper functioning of biological systems. The experimental mechanistic study of the reactions of ebselen and selenious acid is difficult due to complexity of the reaction mixtures and the presence of short-lived intermediates. Computational modeling of the reactivity of these species can give us an insight into their mechanisms, but the process is complicated by proton exchanges associated with the mechanistic steps. In gas phase modeling, this may be corrected to a certain level using the solvent assisted proton exchange (SAPE) method. SAPE is a modeling technique that mimics solvent …

15N Solid-State Nmr Detection Of Flavin Perturbation By H-Bonding In Models And Enzyme Active Sites, Dongtao Cui

University of Kentucky Doctoral Dissertations

Massey and Hemmerich proposed that the different reactivities displayed by different flavoenzymes could be achieved as a result of dominance of different flavin ring resonance structures in different binding sites. Thus, the FMN cofactor would engage in different reactions when it had different electronic structures. To test this proposal and understand how different protein sites could produce different flavin electronic structures, we are developing solid-state NMR as a means of characterizing the electronic state of the flavin ring, via the ¹⁵N chemical shift tensors of the ring N atoms. These provide information on the frontier orbitals. We propose that …