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Skip to Search Results- 19Graduate and Postdoctoral Studies (GPS), Faculty of
- 19Graduate and Postdoctoral Studies (GPS), Faculty of/Theses and Dissertations
- 2Chemistry, Department of
- 2Chemistry, Department of/Journal Articles (Chemistry)
- 1Biological Sciences, Department of
- 1Biological Sciences, Department of/Journal Articles (Biological Sciences)
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2005
Van Domselaar, G.H., Maiti, R., Wishart, D.S.
MovieMaker is a web server that allows short (~10 s), downloadable movies of protein motions to be generated. It accepts PDB files or PDB accession numbers as input and automatically calculates, renders and merges the necessary image files to create colourful animations covering a wide range of...
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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 2011
Molecular dynamics simulations were performed to investigate hydrogen interaction with edge dislocations during deformation in α-Fe. In particular, uniaxial tensile tests at different hydrogen concentration were conducted in a single crystal iron with high density of edge dislocations introduced...
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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 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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Molecular Dynamics Simulations of Polyethylenimine Mediated Nucleic Acid Complexation with Implications for Non-viral Gene Delivery
DownloadSpring 2013
Gene therapy is a promising therapeutic technique that involves delivering nucleic acids into cells. Polycations have evolved into a major category of gene carriers. Polyethylenimine (PEI) is one of the most effective polycationic carriers. Furthermore, modifying PEI with certain lipophilic...
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On the atomistic simulation approach towards the estimation of the polymer/solvent mutual diffusion coefficient
DownloadSpring 2015
With increasing computational power, the multi scale simulation of materials is getting more possible. To show the ability of this method to address macro scale problems, in this work, the problem of polymer/solvent mutual diffusion was selected based on its scientific and industrial...