Date of Award
Thesis - Restricted
Master of Science (MS)
Nernst-Planck equations coupled to Poisson's equation form the Poisson-Nernst-Planck theory. The electrodiffusion theory has been applied to transport in ionic solutions (1900's), in semiconductor device modeling (1950's) or plasma physics. Modeling ionic current through protein channels appears attractive and plausible in actual conditions. A fully self-consistent solution of the coupled PNP equations for three dimensional (3D) systems was applied to a large channel, a-HL. Preliminary results obtained demonstrate the applicability of PNP theory to model the current thru a-HL. Experiments on HCF using polarization quantum beat spectroscopy in combination with fluorescence excitation spectroscopy and lifetime measurements detailed the II band (Ka = 1 - 0), sub-band of (0, 4, 0) in the A1 A" - X 1 A' systems as resulting from Renner-Teller (RT) effect and spin-orbit mixing. In second part of this work we intend to determine the dependence of calculated hyperfine constant on method and basis set used, and calculations of anisotropic hyperfine constants for the triplet state for HCF and other small biradicals.
Ionescu, Eduard, "Modeling of Ionic Current through a-Hemolysin Biological Channel : Ab Initio Calculations of the Hyperfine Parameters of Biradicals" (2004). Master's Theses (1922-2009) Access restricted to Marquette Campus. 2534.