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Full-Text Articles in Physical Sciences and Mathematics
Noncovalent Interactions Between Alkali Metal Cation And Aza/Thia-Crown Macrocycles: Mass Spectrometric Techniques And Theoretical Studies, Calvin A. Austin
Noncovalent Interactions Between Alkali Metal Cation And Aza/Thia-Crown Macrocycles: Mass Spectrometric Techniques And Theoretical Studies, Calvin A. Austin
Wayne State University Dissertations
Macrocyclic complexes have been useful in understanding many systems encountered in biology, along with having widespread use in analytical, pharmaceutical, and synthetic chemistry. My goal was to provide a quantitative experimental and theoretical description of cation-aza-crown and thia-crown ether interactions with alkali metal cations. Infrared multiple photon dissociation (IRMPD) action spectroscopy and energy-resolved collision-induced dissociation (CID) techniques were used in conjunction with theoretical electronic structure calculations to characterize the structures, binding interactions, and stability of cation-aza-crown ether interactions. Quantum chemical calculations at several levels of theory were employed to characterize the structures and stabilities of the isolated cations and aza-crown …
Classical And Ab Initio Qm/Mm Simulations Of Bacterial Enzymes, Sajeewa Walimuni Dewage
Classical And Ab Initio Qm/Mm Simulations Of Bacterial Enzymes, Sajeewa Walimuni Dewage
Wayne State University Dissertations
This thesis describes analyses performed on three enzyme systems. Chapter 2, 3, and 4 involve studies carried out on the GatCAB enzyme of H. pylori and S. aureus. Since information at the electronic level was not required for these studies, sampling of the configuration space carried out at the molecular mechanics level was adequate. In Chapter 2, the snapshots sampled using MD were used as input for average correlation difference calculations and average RMSD difference calculations to ascertain the existence of a communication pathway between two subunits of GatCAB. Experimental and computational results obtained, suggest the existence of a communication …