Browsing College of Arts and Sciences (UMKC) by Title "Application of Ab Initio Calculations and Molecular Dynamics to Collagen and Brome Mosaic Virus"
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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 ...