Browsing Faculty of Graduate Studies Online Theses by Subject "computational chemistry"
Now showing items 1-2 of 2
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Assessment and Improvement of Structure Generation in Crystal Structure Prediction Protocols
(2023-04-11)Crystal structure prediction (CSP) is a challenging task in physical chemistry, involving the prediction of 3D crystal structures from single-molecule structures without experimental input. CSP has significant applications ... -
A Molecular Mechanics Study of Natural Product Polyphenols Interacting with beta-Amyloid
(2014-07-24)The most common form of neurodegenerative dementia is Alzheimer’s disease. One of the hallmarks of the disease is the presence of plaques, which is an aggregation of a peptide called amyloid-β. This aggregation occurs ...