Browsing Science (Faculty of) by Subject "Molecular Dynamics"
Now showing items 1-5 of 5
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Developing a Method to Study Ground State Properties of Hydrogen Clusters
(University of Waterloo, 2014-05-05)This thesis presents the benchmarking and development of a method to study ground state properties of hydrogen clusters using molecular dynamics. Benchmark studies are performed on our Path Integral Molecular Dynamics code ... -
Machine Learning Model for Repurposing Drugs to Target Viral Diseases
(University of Waterloo, 2023-01-26)With recent events, such as the Covid-19 pandemic, it is increasingly important to develop strategies to combat viral diseases. Due to technological advancements, computer-aided drug design and machine learning (ML)-based ... -
Molecular Dynamics Studies of Lipid Monolayer and Bilayer Systems
(University of Waterloo, 2016-08-02)Lipids are a crucial ingredient of biomembranes in cells, and they play a pivotal role in many chemical and biological processes. Lipid based structures, such as lipid monolayers and lipid bilayers, both natural and ... -
Studying the Properties of Cellular Materials with GPU Acceleration
(University of Waterloo, 2015-05-08)There has always been a great interest in cellular behaviour. From the molecular level, studying the chemistry of the reactions that occur in cell, and the physical interactions between those molecules, to the scale of ... -
Ultrafast Imaging of Molecular Processes in Small Molecules Using Coulomb Explosion Imaging
(University of Waterloo, 2017-09-27)Molecular structure and dynamics of three molecules (carbonyl sulfide, acetylene, and ethylene) are examined using various implementations of the Coulomb Explosion Imaging technique. Soft x-rays from the Canadian Light ...