Computational Chemistry Commons^™

Tuning Ion Mobility And Molecular Confinement In High-Performance Polymer Electrolytes For Energy Storage, Ezzeldien Yousef Muhammed Yousef

Theses and Dissertations

This research addresses the critical energy density limitations of aqueous supercapacitors, which are traditionally constrained by the narrow electrochemical stability window (ESW) of water 1.23 V. By employing two distinct molecular engineering strategies, this study developed high-performance electrolyte systems that significantly extend voltage stability and thermal resilience.

The first system, CsBr@PAM/HA, utilizes a polyacrylamide and hyaluronic acid hydrogel matrix. This system exploits the chaotropic nature of Cs⁺ ions to disrupt the aqueous hydrogen-bonding network, enhancing ionic conductivity to 104 mS cm^-1. Through systematic salt screening, CsBr was identified as the optimal electrolyte, enabling a stable 2.0 V …

Computational Qsar & Molecular Docking Of Anti- Inflammatory Asthma Drugs Against Human Serum Albumin: A Computational Approach Towards Drug Design & Drug Discovery, Sara Alkarimy

Theses and Dissertations

There is a growing need for medications to fight deep-rooted and new diseases because of their socioeconomic consequences, as evidenced by the COVID-19 epidemic which slowed down the economy and affected the social life of mankind globally. This work is a step among many other steps undertaken by research around the world in order to achieve this objective. Asthma is one of the diseases that causes the death of thousands of lives every year. This work aims at the development of novel anti-inflammatory asthma drugs where the quantum chemical descriptors of eleven anti-inflammatory asthma drugs including Ambroxol, Amoxicillin, Budesonide, Fluticasone, …

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 …