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Full-Text Articles in Chemistry
Radial Basis Densities And The Density Functional-Based Atom-In-Molecule: Designing Charge-Transfer Potentials, Godwin Amo-Kwao
Radial Basis Densities And The Density Functional-Based Atom-In-Molecule: Designing Charge-Transfer Potentials, Godwin Amo-Kwao
Nanoscience and Microsystems ETDs
Classical potentials that are capable of describing charge transfer and charge polarization in complex systems are of central importance for classical atomistic simulation of biomolecules and materials. Current potentials—regardless of the system—do not generalize well, and, with the exception of highly-specialized empirical potentials tuned for specific systems, cannot describe chemical bond formation and breaking. The charge-transfer embedded atom method (CT-EAM), a formal, DFT-based extension to the original EAM for metals, has been developed to address these issues by modeling charge distortion and charge transfer in interacting systems using pseudoatom building blocks instead of the electron densities of isolated atoms. CT-EAM …
Mechanistic Studies On Xanthine Oxidoreductase Enzymes, Abebe Berhane
Mechanistic Studies On Xanthine Oxidoreductase Enzymes, Abebe Berhane
Chemistry and Chemical Biology ETDs
In humans, the xanthine oxidoreductase enzymes are known to catalyze the final two steps of purine metabolism by converting hypoxanthine successively to xanthine and uric acid. Xanthine oxidoreductase also metabolizes a wide variety of drugs in vivo, and activates a number of antiviral prodrugs of clinical importance. Therefore, understanding the reaction mechanism of this enzyme is of prime importance in furthering our understanding of enzyme-drug interactions. In order to provide a greater understanding on the reaction mechanism, theoretical and enzymatic spectroscopic experimental approaches have been utilized. The theoretical approaches were used to elucidate the electronic structure and geometry of the …