This thesis is concerned with the synthesis and characterisation of new ansa bridged bis-η-cyclopentadienyl derivatives of niobium. Chapter 1 provides an introduction to the area of early transition metal bent metallocene derivatives and charts the development of ansa bridged metallocenes. Chapter 2 presents the synthesis and characterisation of some new ansa niobocene derivatives prepared from niobium(IV) chloride. The compounds [Nb(η-C₅H₄-CMe₂- η-C₅H₄)(η²-BH₄)],* [Nb(η-C₅H₄-CMe₂-η-C₅H₄)(PMe3)H],* [Nb(η-C₅H₄-CMe₂-η- C₅H₄)(PPh₃)H], [Nb(η-C₅H₄-CMe₂-η-C₅H₄)(SPh)₂] and [Nb(η-C₅H₄-CMe₂-η- C₅H₄)(CH2Ph)2]* are described. An asterisk indicates that the X-ray crystal structure was determined. Chapter 3 describes the synthesis and characterisation of some ansa niobocene derivatives containing ancillary imido ligands. The compounds [Nb(η-C₅H₄-CMe₂-η- C₅H₄)(NSiMe₃)Cl],* [Nb(η-C₅H₄-CMe₂-η-C₅H₄)(NBu')X] (X = Cl,* Br,* I,* Me), [Nb(η-C₅H₄-CMe₂-η-C₅H₄)(NHBu')Cl][BF₄)]and[Nb(η-C₅H₄-CMe₂-η-C₅H₄)(O)Cl]* are described. An asterisk indicates that the X-ray crystal structure was determined. Photoelectron spectra were recorded for [Nb(η-C₅H₄-CMe₂-η-C₅H₄)(NBu')X] (X = Cl, Me) and compared to a geometry optimisation calculation obtained using density functional theory. In these formally twenty electron compounds the HOMO has negligible metal contribution and the eighteen electron rule is not violated. Chapter 4 describes the results of a preliminary investigation into ansa niobium(III) bis-η-cyclopentadienyl derivatives containing phosphorus donor ligands. The compound [Nb(η-C₅H₄-CMe₂-η-C₅H₄)(PMe₃)Cl] is characterised spectroscopically. The synthesis and full characterisation details of the compound [Nb(η-C₅H₄-CMe₂-η- C₅H₄){P(OMe)₃}Cl] are given, including the X-ray crystal structure. Chapter 5 provides the experimental details for the preceding Chapters and Chapter 6 contains the characterising data for the new compounds described in this thesis. Full details of the X-ray crystallographic structure determinations are given in Appendices A -1.

Molecular docking algorithms are computational methods that predict the binding site and docking pose of specified ligands with a protein target. They have proliferated in recent years, due to the explosion of structural data in biology. Oxdock is an algorithm that uses various techniques to simplify this complex task, the most significant being the use of a multiscale approach to analyse the problem using a simple representation in the early stages. Oxdock is shown to be a very useful tool in computational biology, as exemplified by two cases. The first case is the analysis of the NMDA subclass of neuronal glutamate receptors and the subsequent elucidation of their function. The second is the investigation of the newly discovered plant glutamate receptors and the clarification of their natural ligands. The results in both instances open new areas of research into exciting areas of biology. Despite its effectiveness in solving many problems, Oxdock does fail in a number of circumstances. It is thus important to devise a new and improved method for molecular docking. This is achieved by combining the speed of the multiscale approach with the optimising ability of Evolutionary Programming. This yields an algorithm that is shown to be precise, accurate and specific. The new algorithm, Eve, is then modified to illustrate its potential in both lead optimisation and de novo drug design. These capacities, combined with its ability to predict the location of binding sites and the docking pose of a ligand, highlight the promise of computational methods in solving problems in many areas of biological chemistry.

Thesis (Ph. D.)--University of Hong Kong, 2008. / Also available online.

Thesis (Ph. D.)--University of Hong Kong, 2008. / Also available in print.

Thesis (M.S.)--University of North Carolina Wilmington, 2008 / Title from PDF title page (viewed May 26, 2009) Includes bibliographical references (p. 135-136)

Thesis (Ph.D.)--Ohio University, March, 2008. / Abstract only has been uploaded to OhioLINK. Includes bibliographical references (leaves 145-160).

Thesis (M.S.)--University of North Carolina at Wilmington, 2004. / Includes bibliographical references (leaves : 72-73).

Thesis (Ph. D.)--Auburn University. / Abstract. Vita. Includes bibliographical references (p. 116-125).

Thesis (M.S.)--Missouri State University, 2008. / "August 2008." Includes bibliographical references (leaves 51-53). Also available online.

Thesis (Ph.D)--Chemistry and Biochemistry, Georgia Institute of Technology, 2009. / Committee Chair: Perry, Joseph W.; Committee Member: Kippelen, Bernard; Committee Member: Lyon, L. Andrew; Committee Member: Marder, Seth R.; Committee Member: Whetten, Robert L. Part of the SMARTech Electronic Thesis and Dissertation Collection.