Search
Now showing items 1-3 of 3
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 ...
DFT study of electronic structure and mechanical properties of clay minerals, and using large-scale supercell modeling for solvated montmorillonite
(2024)
Clay mineral materials have attracted attention due to their many properties and applications. The applications of clay minerals are closely linked to their structure and composition. Here, we studied the electronic structure ...
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 ...