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Skip to Search Results- 1Aguirre Monroy, Angelica M
- 1Alam, Kazi, MM
- 1Ayoub, Ahmed T
- 1Baleja, James D.
- 1Bandarage, Gunadya.
- 1Booker, Brandon K.
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A Coarse-Grained Simulation Framework to Study Polyethylenimine-DNA Nanoparticles in Gene Delivery
DownloadSpring 2022
Cellular DNAs contain genetic information vital for the functioning of the cells. Corruption of this information, or genetic disorders, can lead to various diseases. A potential treatment is to deliver exogenous DNAs with the correct genetic information to malignant cells to achieve a...
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A Molecular Dynamics Study of the Dissolution of Asphaltene Model Compounds in Supercritical Fluids
DownloadSpring 2011
The demand for a new solvent to treat oilsands was behind the purpose of this project; molecular dynamics simulation was used in this study. Supercritical water, supercritical carbon dioxide and other selected organic solvents in their supercritical state were studied. Meso-tetraphenyl porphyrin...
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Fall 2013
Between the world of classical and quantum mechanics there lies a region where both are used to provide an accurate (quantum) but computationally tractable (classical) description of motion: semiclassical mechanics. The heart of semiclassical theory is the use of the classical path (or,...
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Fall 2012
A Lennard-Jones gas confined by two parallel solid walls was studied using non-equilibrium Molecular Dynamics, where one-dimensional, steady heat flow was introduced through the gas. Under this condition, the velocity distribution in the direction of heat flow was found to develop skewness and...
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Fall 2016
α-Synuclein has been implicated in the progression of Parkinson’s disease, a neurodegenerative disorder that affects millions of people worldwide. This work reports on the structural propensity and druggability of this protein using a combination of Monte Carlo, Molecular Dynamics, and Virtual...
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Fall 2015
Microtubules are cellular structures that are crucial to many cellular functions including maintenance of cell shape, vesicular transport, and cell division. The dynamic instability of microtubules is the basic feature which enables them to do their cellular functions. Their pivotal role in cell...
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Design of Macromolecular Anti-cancer Drug Delivery Systems using Molecular Dynamics Simulation
DownloadFall 2015
In recent years, the application of self-associating block copolymer based drug delivery systems has attracted increasing attention as nano-sized carriers for the encapsulation and the controlled delivery of water insoluble drugs. Most of the drug formulations are based on the “trial and error”...
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Spring 2014
Benzo[a]pyrene diol epoxide (BPDE), a known carcinogen, is a reactive metabolite of benzo[a]pyrene (BP). BP is usually formed during combustion of organic substances, such as cigarette smoke, automobile emission exhaust, and industrial waste burning. BPDE can covalently bind to the nucleobases of...