Engineering Commons^™

Engineering Of Gold Nanoparticles For Drug Delivery, Fangchao Liu

Wayne State University Dissertations

Due to their ease of synthesis, versatile surface chemistry, ease of imaging, and biocompatibility, gold nanoparticles (AuNPs) are employed as drug delivery devices in the treatment of respiratory problems associated with spinal cord injury (SCI). We have developed a method for the synthesis of a tripartite nanoconjugate comprised of an AuNP drug carrier chemically conjugated to a transporter protein (wheat germ agglutinin coupled to horseradish peroxidase or WGA-HRP) and to potent SCI drugs. The therapeutic efficacy and biodistribution were studied in a validated animal model. Our results show that a single administration of the nanoconjugate improved diaphragmatic activity at a …

Self-Delivery Drug Amphiphilies In Chemotherapy And Immunotherapy, Jingchao Xi

Wayne State University Dissertations

Eliminating the need for external delivery systems, self-delivery drug amphiphiles represent a simple yet effective approach designed to overcome the various biological barriers for drug delivery. The ability to program the molecular structures and the physicochemical properties, which control the interactions between the drug amphiphiles and their biological surroundings has attracted significant research interests. In this work, we constructed several amphiphilic drugs including chemotherapeutic and immunotherapeutic agents. These amphiphiles exhibited interesting interactions with their biological surroundings. Amphiphiles self-assemble into spherical micelle structures in aqueous solution. However, in the presence of complexed biological fluids, they also possess a strong affinity toward …

Force Field Optimization, Advanced Sampling, And Free Energy Methods With Gpu-Optimized Monte Carlo (Gomc) Software, Mohammad Soroush Barhaghi

Wayne State University Dissertations

In this work, to address the sampling problem for systems at high densities and low temperatures, a generalized identity exchange algorithm is developed for grand canonical Monte Carlo simulations. The algorithm, referred to as Molecular Exchange Monte Carlo (MEMC), is implemented in the GPU-Optimized Monte Carlo (GOMC) software and may be applied to multicomponent systems of arbitrary molecular topology, and provides significant enhancements in the sampling of phase space over a wide range of compositions and temperatures. Three different approaches are presented for the insertion/deletion of the large molecules, and the pros and cons of each method are discussed. Next, …

Molecular Exchange Monte Carlo. A Generalized Method For Identity Exchanges In Grand Canonical Monte Carlo Simulations, Mohammad Soroush Barhaghi

Wayne State University Theses

A generalized identity exchange algorithm is presented for Monte Carlo simulations in the grand canonical ensemble. The algorithm, referred to as Molecular Exchange Monte Carlo (MEMC), may be applied to multicomponent systems of arbitrary molecular topology, and provides significant enhancements in the sampling of phase space over a wide range of compositions and temperatures. Three different approaches are presented for the insertion of large molecules, and the pros and cons of each method are discussed. The performance of the algorithms is highlighted through grand canonical Monte Carlo histogram-reweighting simulations performed on several systems, including 2,2,4-trimethylpentane+neopentane, butane+perfluorobutane, methane+n-alkanes, and water+impurity. Relative …

Controlling The Three-Dimensional Environment Of Catalytic Active Sites For Selective Heterogeneous Catalysis, Bingwen Wang

Wayne State University Dissertations

This thesis focuses on developing high performance heterogeneous catalytic structures for chemical and fuel production processes. This thesis work proposes to achieve enhanced catalytic performance by tuning the 3D environment of catalytically active sites. Two approaches toward development of enhanced catalytic structures are demonstrated.

The first approach involves tuning the 3D environment of active sites via the construction of the “inverted” structures, where metal core NPs are coated with a porous oxide layer. A facile, room-temperature method is utilized to synthesize the probe system, inverted Pd@TiO2 catalyst, with control over the oxide film and NPs structure. The “inverted” structures with …