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Full-Text Articles in Physical Sciences and Mathematics
Density Functional Investigations Of Pure And Ligated Clusters, Kristen Casalenuovo
Density Functional Investigations Of Pure And Ligated Clusters, Kristen Casalenuovo
Theses and Dissertations
Atomic clusters are attractive candidates for building motifs for new nano-assembled materials with desirable properties. At this nano-regime of matter, the size, shape, and composition of clusters changes their electronic structure and hence their properties. Computational modeling must work hand in hand with experiment to provide robust descriptions of the geometries and energetics of atomic clusters and how they might behave in a nano-assembled material. To this end, we have investigated three distinct species as model systems: antimony oxides SbxOy (x = 1, 2; y = 0 - 3), metal ion-solvent complexes Mm(NH3)n (M = Bi, Pb; m = 1 …
Computational Studies On Fatty Acid Synthesis: From Mechanisms To Drug Design, Matthew Edward Mckenzie
Computational Studies On Fatty Acid Synthesis: From Mechanisms To Drug Design, Matthew Edward Mckenzie
LSU Doctoral Dissertations
The first committed steps of the Fatty Acid synthesis pathway involves the de/carboxylation reactions of biotin. By understanding this step, potential novel antimicrobial agents could be discovered. The current tools of drug discovery can only help the research in finding and modifying potential hits. Finding a lead candidate from these programs are often equated to finding a needle in a haystack, which is due to the many assumptions used in molecular docking. The fundamental reaction kinetics can not be described by these techniques and a detailed study of the decarboxylation reaction is investigated using ab initio molecular dynamics. In this …