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Full-Text Articles in Chemical Engineering

Engineered Excipients Via Dry Particle Coating, Liang Chen May 2019

Engineered Excipients Via Dry Particle Coating, Liang Chen

Dissertations

Excipients with good flowability, bulk density as well as compaction properties are desired for use in tableting since they play important roles in formulation development and processing, including, handling, mixing, feeding and compaction. However, it is often difficult to manufacture excipients that simultaneously possess all three desirable properties, particularly if their size is fine. In addition, it is desirable that the excipients promote direct compression of poorly compactable fine cohesive drug powders at sufficiently high drug loading, and not just achieve the desired high functional properties in placebo formulations. This dissertation aims to developed engineered excipients towards this unmet industry …


Enzyme-Assisted Development Of Hydrogels As Medical Materials With Injectable, Biodegradable And Biocompatible Properties, Yung-Hao Tsou May 2019

Enzyme-Assisted Development Of Hydrogels As Medical Materials With Injectable, Biodegradable And Biocompatible Properties, Yung-Hao Tsou

Dissertations

Hydrogels were first discovered in the year 1960 by Wichterle and Lim [1], and in the following decades, they have been widely studied because of their unique characteristics including their hydrophilic nature, biocompatibility, and capacity to mimic the extracellular matrix (ECM). Hydrogels based on natural or synthetic polymers have continued to be of interest for tissue engineering and drug delivery due to their ability to encapsulate living cells and control the release rate of drugs or other bioactive molecules such as pharmaceutical proteins.

In the first part of this dissertation, dopant-free photoluminescent hydrogels formed in situ by crosslinking of biocompatible …


“Polysoaps” Via Raft Copolymerization To Form Well-Defined Micelles For Water Remediation And Targeted Drug Delivery Applications, Phillip Pickett May 2019

“Polysoaps” Via Raft Copolymerization To Form Well-Defined Micelles For Water Remediation And Targeted Drug Delivery Applications, Phillip Pickett

Dissertations

Amphiphilic copolymers have become increasingly important for environmental and biological applications due to their behavioral characteristics in aqueous solution. For example, structurally-tailored statistical amphiphilic copolymers or “polysoaps” can self-assemble into micelles or other architectures in water at various concentrations. Polysoaps may be differentiated from small molecule surfactant micelles in their capability to self-assemble into unimolecular associates (unimolecular micelles) with no dependence on concentration. Such micelles offer enormous potential for dispersion of hydrophobic species in water at high dilution. Importantly, each polymer chain forms its own micelle and upon dilution, these micelles remain intact and capable of dispersing hydrocarbon material in …


Chemical And Physical Modification Of Thiol-Ene And Epoxy-Amine Networks For Advanced Control Of Gas Transport And Flame Retardant Behavior, Vivek Vasagar May 2019

Chemical And Physical Modification Of Thiol-Ene And Epoxy-Amine Networks For Advanced Control Of Gas Transport And Flame Retardant Behavior, Vivek Vasagar

Dissertations

Crosslinked polymers are widely used due to its several advantages not limited to high mechanical strength combined with the easy processability. Despite of its popular usage, the fundamental understanding of polymer structure affecting the desired properties is still lacking. This PhD thesis is in two parts, the first part is devoted to the design and developing a basic understanding of structure and chemical composition dependencies of gas transport, whereas in the second part a fundamental relationship between structure to the fire-retardant properties is established.

Membrane based gas separation technique has attracted interest of selective removal of carbon dioxide gas from …


Bioinspired Glycopolymers: Models To Investigate The Effect Of Saccharide Structure And Concentration On Amyloid Beta Aggregation, Pradipta Kumar Das May 2019

Bioinspired Glycopolymers: Models To Investigate The Effect Of Saccharide Structure And Concentration On Amyloid Beta Aggregation, Pradipta Kumar Das

Dissertations

Aggregation and subsequent deposition of amyloid-β (Aβ) peptide on neuronal cell membranes have been implicated as a cause of Alzheimer’s disease. Gangliosides in their clustered form seed and promote the Aβ aggregation process. However, the effects of the structure and the concentration of ganglioside saccharides on Aβ aggregation are not well understood. We investigated how the specific structure of saccharides (β-D-galactose and β-D-glucose) affect the aggregation pathways, kinetics, and the aggregated structures of Aβ via in vitro experiments. The effects of the local concentration of saccharides on the Aβ aggregation were also investigated.

To mimic the multivalent effect of the …


The Cooperative Effects Of Channel Length-Bias, Width Asymmetry, Gradient Steepness, And Contact-Guidance On Fibroblasts’ Directional Decision Making, Quang Long Pham Dec 2018

The Cooperative Effects Of Channel Length-Bias, Width Asymmetry, Gradient Steepness, And Contact-Guidance On Fibroblasts’ Directional Decision Making, Quang Long Pham

Dissertations

Cell migration in complex micro-environments, that are similar to tissue pores, is important for predicting locations of tissue nucleation and optimizing scaffold architectures. Firstly, how fibroblast cells - relevant to tissue engineering, affect each other’s directional decisions when encountered with a bifurcation of different channel lengths was investigated. It was found that cell sequence and cell mitosis influence the directional choices that the cells made while chemotaxing. Specifically, the fibroblasts chose to alternate between two possible paths - one longer and the other shorter - at a bifurcation. This finding was counter-intuitive given that the shorter path had a steeper …


Experimental And Numerical Characterization Of Multiphase Subsurface Oil Release, Feng Gao Dec 2018

Experimental And Numerical Characterization Of Multiphase Subsurface Oil Release, Feng Gao

Dissertations

Subsurface oil release is commonly encountered in the natural environment and engineering applications and has received the substantial attention of researchers after the disastrous Deepwater Horizon Blowout oil spill in 2009. The main focus on the present research is to systematically study the hydrodynamics of underwater oil jet under a variety of conditions, including the effect of dispersant and different gas to oil ratios (GOR) by using experimental measurement as well as a Computational Fluid Dynamics (CFD) approach, from which the measured turbulent characteristics (e.g., velocity, turbulent kinetic energy, turbulence dissipation rate, etc.) of underwater oil jet are thoroughly examined …


Overcoming Conventional Modeling Limitations Using Image- Driven Lattice-Boltzmann Method Simulations For Biophysical Applications, Olufemi E. Kadri Dec 2018

Overcoming Conventional Modeling Limitations Using Image- Driven Lattice-Boltzmann Method Simulations For Biophysical Applications, Olufemi E. Kadri

Dissertations

The challenges involved in modeling biological systems are significant and push the boundaries of conventional modeling. This is because biological systems are distinctly complex, and their emergent properties are results of the interplay of numerous components/processes. Unfortunately, conventional modeling approaches are often limited by their inability to capture all these complexities. By using in vivo data derived from biomedical imaging, image-based modeling is able to overcome this limitation.

In this work, a combination of imaging data with the Lattice-Boltzmann Method for computational fluid dynamics (CFD) is applied to tissue engineering and thrombogenesis. Using this approach, some of the unanswered questions …


Screen Printed Moisture Sensor On Barrier Coated Sbs Board: The Characterizations Of The Hemicellulose-Based Biofilms And Their Applications For Smart Packaging, Ruoxi Ma Aug 2018

Screen Printed Moisture Sensor On Barrier Coated Sbs Board: The Characterizations Of The Hemicellulose-Based Biofilms And Their Applications For Smart Packaging, Ruoxi Ma

Dissertations

Fiber-based packaging materials have many advantages over their petroleum-based plastic competitors, such as sustainability, recyclability and stiffness/weight ratio. However, the poor barrier properties and sensitivity towards moisture are the main challenges for their extended use. Therefore, there has been a need to provide a biodegradable and biocompatible biopolymer packaging material with improved barrier properties for food and pharmaceutical packaging. Also, the moisture loss/gain problem causes a lot of waste every year. Therefore, there is a need of better tracking and sensing methods attached to the package in order to control the moisture level along the supply chain. To accomplish these …


Micronized Dry Drug Powder-Loaded Polymer Films For Delivery Of Poorly Water Soluble Drugs, Lu Zhang May 2018

Micronized Dry Drug Powder-Loaded Polymer Films For Delivery Of Poorly Water Soluble Drugs, Lu Zhang

Dissertations

Polymer strip films have been recently established as a robust platform for delivery of poorly water-soluble drugs via slurry casting, in particular using stable drug nanosuspensions. In this dissertation, a simpler, economically feasible, and robust method to directly incorporate dry micronized poorly water-soluble drug is introduced. As a major novelty, simultaneous surface modification using hydrophilic silica along with micronization is done using fluid energy mill (FEM) in order to reduce the hydrophobicity and agglomeration of poorly water-solube drug powder. When micronized coated drug powders are used, films exhibit improved appearance (thickness uniformity, visible lumps), better drug content uniformity (relative standard …


Polymer Nanocomposites Containing High Aspect Ratio Particulates: Innovation In Co-Extruded Multilayer Barrier Films, Kevin Meyers May 2018

Polymer Nanocomposites Containing High Aspect Ratio Particulates: Innovation In Co-Extruded Multilayer Barrier Films, Kevin Meyers

Dissertations

Delaminated montmorillonite (MMT) clay/ maleic anhydride grafted LLDPE nanocomposite multilayer films with alternating layers of LDPE were produced through multilayer co-extrusion. The MMT concentration within the nanocomposite layers was increased through annealing the films in the melt due to a mismatch in interdiffusion rates of the polymer layers. Analysis of the nanocomposite layers upon annealing revealed that the platelets impinged upon one another resulting in significant improvement in oxygen barrier in the multilayer system, exceeding the results of bulk nanocomposites.

Model analysis demonstrated that increasing the nanoplatelet aspect ratio or initial concentration in the filled layers would lead to even …


Combustion Of Nanocomposite Thermite Powders, Ian Monk Apr 2018

Combustion Of Nanocomposite Thermite Powders, Ian Monk

Dissertations

This work investigates combustion of nanocomposite thermite powders prepared by arrested reactive milling (ARM). The focus is on how ARM as a top-down approach to nano-thermite building generating fully-dense nanocomposite particles with dimensions of 1-100 µm affects the rates and mechanism of their combustion. A variety of thermites are milled using both aluminum and zirconium as fuels combined with several oxidizers (WoO3, MoO3, CuO, Fe2O3, and Bi2O3). The powders are ignited using both an electrostatic discharge (ESD) and a CO2 laser beam.

A range of parameters vary …


Self-Generated Absorption Filter Based Optical Densitometry Calculations For Expanded Gamut And Spot Color Printing On Paperboard For Packaging Applications And Proposed Oba Index, Awadhoot Vijaykant Shendye Dec 2017

Self-Generated Absorption Filter Based Optical Densitometry Calculations For Expanded Gamut And Spot Color Printing On Paperboard For Packaging Applications And Proposed Oba Index, Awadhoot Vijaykant Shendye

Dissertations

In the printing industry, process color printing is a very common way of reproduction of color photographic images. As continuous tone reproduction is not possible, images are converted to halftone format. Process control of a halftone image quality is carried out by measuring optical density of solid patches. ISO 5 defines measurement of optical density, formula, filters and requirements. As per ISO document optical density can be calculated only for the 4 colors cyan, magenta, yellow and black, known as process colors. To enhance quality of color reproduction of images, the number of reproducible colors are increased by gamut expansion. …


Co2 Reduction Over Noble Metal/Carbon Nanotube Catalyst, Yuan Zhu Oct 2017

Co2 Reduction Over Noble Metal/Carbon Nanotube Catalyst, Yuan Zhu

Dissertations

Carbon nanotube-based Pt/Pd and Ru catalysts, independently synthesized by a microwave reaction technique, show good catalytic activity for CO2 reduction in the contexts of dry reforming (DR) of methane (CH4 + CO2 -> 2CO + 2H2) and reverse water gas shift (RWGS) (H2 + CO2 -> CO + H2O). Reaction temperatures range from 773 to 973 K, with system pressure at 30 psig. The feed molar ratios CH4/CO2 and CO2/H2 are varied from 0.5 to 2.0. Reactant conversions in DR and RWGS are strongly influenced by temperature and feed …


Characterization Of Microporous Ectfe Membranes Exposed To Different Liquid Media And ?-Radiation And Nanoparticle Microfiltration Through Such Membranes, Na Yao Oct 2017

Characterization Of Microporous Ectfe Membranes Exposed To Different Liquid Media And ?-Radiation And Nanoparticle Microfiltration Through Such Membranes, Na Yao

Dissertations

Microporous polymeric membranes are used in a variety of applications for separations, purification as well as barrier function. A major application is for microfiltration (MF). Changes in the properties of MF membranes exposed to acids, bases and organic solvents are of interest in semiconductor processing as well as in membrane contactor applications. Microfiltration membranes used for sterilization in beverage, biotechnology and pharmaceutical industries are sterilized by gamma radiation among others. Irradiation-induced degradation in membrane properties should be known. A variety of fluoropolymer-based microporous membranes are available with varying properties. Ethylene chlorotrifluoroethylene (ECTFE) membranes are a new addition and are of …


Formulation And Dissolution Of Polymer Strip Films For The Delivery Of Poorly Water-Soluble Drug Nanoparticles, Scott Matthew Krull Oct 2017

Formulation And Dissolution Of Polymer Strip Films For The Delivery Of Poorly Water-Soluble Drug Nanoparticles, Scott Matthew Krull

Dissertations

Polymer films have emerged as a promising platform for delivery of pharmaceutical products in recent years due to simplified processing, greater flexibility, and improved patient compliance over traditional solid dosage forms. However, the large majority of efforts have focused on incorporation of water-soluble drugs. The objective of this dissertation is to explore the robustness and versatility of the strip film platform for delivery of poorly water-soluble drug nanoparticles to ultimately develop a predictive model for drug release from such films.

The robustness of the polymer strip film platform to successfully deliver a variety of poorly water-soluble drug nanoparticles without the …


Assessment Of Nanocomposites Vs. Amorphous Solid Dispersions For Dissolution Enhancement Of Bcs Class Ii Drugs, Meng Li Oct 2017

Assessment Of Nanocomposites Vs. Amorphous Solid Dispersions For Dissolution Enhancement Of Bcs Class Ii Drugs, Meng Li

Dissertations

Nanoparticle-based formulations (nanocomposites) and amorphous solid dispersions, shortly ASDs, are two major pharmaceutical formulation platforms used for the bioavailability enhancement of poorly water-soluble drugs. While they both have several advantages-disadvantages, a scientific comparative assessment of their drug release performance and dissolution mechanisms at different drug doses is not available. With the goal of addressing this issue, the dissertation aims to achieve three major objectives: (1) develop a processing-formulation understanding of wet media milling process for fast-efficient production of drug nanoparticles in stable nanosuspension form, (2) elucidate the impact of various classes dispersants on drug release rate and mechanisms during the …


Cellulose Reinforced Thermoplastic Composites By In-Situ Ring-Opening Polymerization, Shahab Kashani Rahimi Aug 2017

Cellulose Reinforced Thermoplastic Composites By In-Situ Ring-Opening Polymerization, Shahab Kashani Rahimi

Dissertations

Over the past two decades, the increasing concern about the negative environmental impacts of synthetic materials has led to rising interests in utilizing renewable natural resources to develop polymer materials with comparable properties and performance to their synthetic counterparts. One of the major fields of interest is polymer composites where the replacement of synthetic fibers with bio renewable natural fibers is of great potential. However, the processing difficulties, in terms of fiber dispersion and thermal stability have limited the application of cellulosic fibers to polymers with low processing temperatures which are mostly hydrophobic polymers. As a result, the true reinforcing …


Polyisobutylene Telechelic Prepolymers By In Situ End-Quenching And Post-Polymerization Modifications, Bin Yang May 2017

Polyisobutylene Telechelic Prepolymers By In Situ End-Quenching And Post-Polymerization Modifications, Bin Yang

Dissertations

This volume focuses on the development of telechelic polyisobutylene (PIB) prepolymers by combining end-capping of living carbocationic polymerization of isobutylene (IB) with suitable reactants and post-polymerization modifications. Alkylation kinetics of PIB tert-chloride with alkoxybenzenes using either TiCl4 or AlCl3 were investigated. Quantitative para-position end-capped products were only achieved if the alkoxybenzene/AlCl3 molar ratio was greater than unity; while no such molar ratio is required for TiCl4, but the alkylation rate was slower than AlCl3 under the same conditions. Photopolymerization kinetics analysis of PIB triphenol tri(meth)acrylates with low and high Mns, …


Design And Synthesis Of Dynamic Covalent Polymer Scaffolds With Controlled Architectures, Emily Annette Hoff Dec 2016

Design And Synthesis Of Dynamic Covalent Polymer Scaffolds With Controlled Architectures, Emily Annette Hoff

Dissertations

The design and synthesis of functional, controlled polymer architectures is essential to the development of new materials with precise and tailorable properties or applications. The work described in this dissertation focuses on the development of controlled polymer architectures with dynamic linkages for the design of multifunctional materials and surfaces via robust, efficient, and stimuli-responsive strategies.

In Chapter III, a post-polymerization modification strategy based on ambient temperature nucleophilic chemical deblocking of polymer scaffolds bearing N-heterocycle blocked isocyanate moieties is reported. Room temperature RAFT polymerization of three azole-N-carboxamide methacrylates, including 3,5-dimethyl pyrazole, imidazole, and 1,2,4-triazole derivatives, afforded reactive polymer scaffolds …


Nanostructured Morphologies In Glassy Polymer Networks, Brian Greenhoe Dec 2016

Nanostructured Morphologies In Glassy Polymer Networks, Brian Greenhoe

Dissertations

The body of this work describes a novel approach for the dispersion of multi-walled carbon nanotubes in a high Tg epoxy prepolymer matrix using a twin screw high-shear continuous reactor. The method demonstrated improves on previous dispersion methods in several ways. It offers increased efficiency through excellent heat transfer, while being solvent-less, scale-able, and tailorable to drive dispersion states to judiciously chosen dispersion states. Furthermore, it was shown that dispersion state and agglomerate morphology can be directed, in several ways, through processing conditions and also by controlling the matrix viscosity profile through cure. Broadband dielectric spectroscopy, optical hot-stage microscopy, …


Processing Of Cds/Cdte Solar Cell And The Growth Model Of Cdte Thin Film, Guogen Liu Aug 2016

Processing Of Cds/Cdte Solar Cell And The Growth Model Of Cdte Thin Film, Guogen Liu

Dissertations

Cadmium telluride is the only thin film photovoltaic (PV) technology to surpass crystalline silicon PV in the cost. The most common CdTe solar cells consist of a simple p-n heterojunction structure containing a p-doped CdTe layer and n-doped cadmium sulfide (CdS) layer, which acts as a window layer. Cadmium Sulfide (CdS) thin films are often deposited on glass substrates coated with TCO layers by the close-spaced sublimation (CSS) or sputter techniques in industrial because of in-line production integration. It is seldom reported that CdS is deposited by the chemical bath deposition (CBD) batch process. The bottleneck of CBD for commercial …


Experimental And Modeling Studies In Membrane Distillation, Lin Li May 2016

Experimental And Modeling Studies In Membrane Distillation, Lin Li

Dissertations

A variety of microporous hydrophobic flat sheet membranes of polyvinylidene fluoride (PVDF) and expanded-polytetrafluoroethylene (e-PTFE) are studied to evaluate the influence of membrane properties on their performance in desalination by direct contact membrane distillation (DCMD) and vacuum membrane distillation (VMD) processes. The membrane thickness is varied between 23 μm to 125 μm; the pore size is varied from 0.05 μm to 0.45 μm. The porosity is generally high in the range of 0.7 - 0.8. DCMD experiments are performed over a hot brine temperature range of 65 °C to 85 °C and distillate temperature at 25 °C for various brine …


Oxidation Kinetics Of Metallic Powders, Hongqi Nie May 2016

Oxidation Kinetics Of Metallic Powders, Hongqi Nie

Dissertations

Aluminum and magnesium are widely used in pyrotechnic formulations and other energetic materials; they are also common components of reactive alloys, e.g., Al-Mg and B-Mg, and others, which are potential fuels for explosives and propellants. Reaction mechanisms and oxidation kinetics of aluminum, magnesium and Al-Mg alloy powders in different oxidizing environments are investigated using thermo-analytical measurements. New methods of data processing are developed, relying on measured particle size distributions of the reactive spherical powders. It became possible to identify the reaction interface location for many heterogeneous metal oxidation processes; for several reactions, detailed kinetic descriptions are obtained.

For aluminum powders, …


Custom Engineered Nanomaterials For Energetics And Energy Applications, Ani Abraham May 2016

Custom Engineered Nanomaterials For Energetics And Energy Applications, Ani Abraham

Dissertations

Recent interest in reactive material has shifted to more custom formulations targeting specific applications. In this work, preparation and characterization of nanomaterials used for several energetics and energy applications are addressed.

The main challenge of this effort is to design and prepare nanomaterials which have significant improvements associated with combustion dynamics, reaction rates, sensitivity, biocidal effectiveness, moisture stability, and are environmentally safer over the existing energetics. Nanomaterials that are used to defeat stockpiles of chemical and biological weapons, modify ionosphere properties for transmission of optical and radio signals, and for energy storage are prepared under room or cryogenic temperatures via …


3d Printed Bone Supplement Materials, Azem Khalifa Yahamed Apr 2016

3d Printed Bone Supplement Materials, Azem Khalifa Yahamed

Dissertations

Three-dimensional (3D) printing is an advanced rapid technology that can be used to make human bone substitutes with exact shape and designed structures, based on models created from actual individual bone medical Digital Imaging and Communications in Medicine (DICOM) images. Biocompatible polymers have been selected for 3D printing of human bone structures. The thermoplastics were 3D printed with Fused Deposition Modeling (FDM) are Acrylate Butadiene Styrene (ABS), Polylactic Acid (PLA) and ULTEM 9085 (a polyetherimide). The polyamide PA 2200 was 3D printed using Selective Laser Sintering (SLS). Digital ABS (a crosslinked acrylic polymer) was 3D printed using PolyJet Technology. These …


Laboratory Studies Of The Biodegradation Of Chemically Dispersed Oil: Effect Of Droplet Size And Nutrient Amendment, Christopher D'Ambrose Jan 2016

Laboratory Studies Of The Biodegradation Of Chemically Dispersed Oil: Effect Of Droplet Size And Nutrient Amendment, Christopher D'Ambrose

Dissertations

Oil spills could have devastating effects on the shorelines, and for this reason, chemical dispersants are commonly used to disperse the oil slick in the water column, preventing it from reaching the shorelines. However, the long term fate of dispersed oil depends on its biodegradation by indigenous microorganisms, which in turn depends on the concentration of nutrients in water and on the droplet size distribution.

Using water from the shorelines of Atlantic City, we placed the water with oil and dispersant inside EPA Baffled Flasks and placed them on rotatory shakers. We selected two speeds: high (250 rpm) and low …


Hybrid Aryl-Ether-Ketone And Hyperbranched Epoxy Networks, John Misasi Dec 2015

Hybrid Aryl-Ether-Ketone And Hyperbranched Epoxy Networks, John Misasi

Dissertations

In this dissertation, relationships between chemical structures, cure kinetics and network architectures are correlated to bulk mechanical properties for novel, hybrid epoxy-amine networks. The work is split into two primary sections: the first is the synthesis and characterization of multifunctional glassy networks based on aryl-ether-ketone diamine curatives, while the second is based on the synthesis and characterization of hyperbranched epoxy polymers and their resulting networks.

Three aryl-ether-ketone (AEK) diamines of increasing molecular weights were synthesized and used to cure 4,4’-tetraglycidylether of diaminodiphenylmethane (TGDDM); the resulting networks were compared to 4,4’-diaminodiphenyl sulfone cured TGDDM. Architectural differences were created by varying cure …


Hydrodynamics, Dissolution, And Mass Transfer Effects In Different Dissolution Testing Apparatuses And Laboratory Systems, Bing Wang Aug 2015

Hydrodynamics, Dissolution, And Mass Transfer Effects In Different Dissolution Testing Apparatuses And Laboratory Systems, Bing Wang

Dissertations

Dissolution testing apparatuses and shaker flasks agitated by shaker tables are laboratory systems routinely found in many laboratories at most companies and agencies, and especially in pharmaceutical companies. These devices are commonly used in a number of applications, from drug development to quality control. Despite their common use, these systems have not been fully investigated from an engineering perspective in order to understand their operation characteristics. For example, the hydrodynamics of many of these systems have received little attention until relatively recently, and only over the last few years have some of these systems, such as the USP dissolution testing …


Molecular Modeling Of Sigma 1 And Sigma 2 Receptor Ligands: Pharmacophore Development And Comparison Using Discotech And Bioactivity Prediction Comparison Of Ab Initio And Density Functional Comfa Studies For Spiro And Other Receptor Ligands, Lisa M. Kardos Jan 2015

Molecular Modeling Of Sigma 1 And Sigma 2 Receptor Ligands: Pharmacophore Development And Comparison Using Discotech And Bioactivity Prediction Comparison Of Ab Initio And Density Functional Comfa Studies For Spiro And Other Receptor Ligands, Lisa M. Kardos

Dissertations

The role of the biological receptor is currently being studied by researchers in medicine. Information about sigma receptors in particular can be gained by studying the ligands associated with each type, sigma 1 or sigma 2. Sigma 1 receptor ligands consist of drug candidates that often have psychiatric and neurological applications; sigma 2 receptor ligands consist of drug candidates that have been linked with cancer treatment among other applications.

Molecular modeling of biological receptor ligands often encompasses pharmacophore development and Comparative Molecular Field Analysis (CoMFA). Pharmacophore models are developed to understand the unique features such as binding groups that make …