Browsing Mathematics and Statistics Electronic Theses and Dissertations (UMKC) by Thesis Advisor "Ching, Wai-Yim"
Now showing items 1-2 of 2
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Ab initio computational applications to complex biomolecular systems
(University of Missouri--Kansas City, 2012-01-17)A series of biomaterial related systems ― including water and DNA molecules ― have been studied using ab initio (first-principles) methods. By investigating the properties of water as the preliminary step, the hydrogen ... -
Application of Ab Initio Calculations and Molecular Dynamics to Collagen and Brome Mosaic Virus
(University of Missouri--Kansas City, 2016)Molecular Dynamics (MD) simulations are no more accurate than the underlying force field which represents the molecular interactions. In this thesis, we have calculated ab initio atomic partial charges for proteins of ...