| This thesis consists of four chapters. In the introductory chapter, properties of biological molecules as regards the observation of the NMR spectra of systems of the spin-1 and spin-1/2 nuclei are discussed.; The second chapter describes theoretical studies of the quadrupole interaction, which is incorporated with the dipole and CSA mechanisms for relaxation into the Redfield matrix treatment. These theoretical results were used for simulation of spin-1-spin-1/2 systems that included dipole/dipole, CSA, quadrupole mechanisms and their cross terms. The significance of different relaxation mechanisms in these spin systems was investigated.; In the third chapter is found the implementation of the theory in two computer programs. One is the FORTRAN computer program. The other was written for Mathematica. We have used the FORTRAN program for calculations on bigger systems, with the Mathematica code used for checking purpose, and to provide a better visualization of intermediate steps. The programs were further tested against experimental results and other simulation programs available from the literature. Chapter IV, we investigated how changes in the peptide conformational angle (&phis;) affect spectra and the dynamic frequency shift.*; *This dissertation is compound (contains both a paper copy and CD as part of the dissertation). The CD requires the following system applications: Microsoft Office; Mathematica 4.0; Mathreader 4.0. |
