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Title: Inelastic neutron scattering spectroscopy of polypeptides and molecular crystals
Author: Hayward, Richard Laurence
Awarding Body: University of Edinburgh
Current Institution: University of Edinburgh
Date of Award: 1995
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A predictive and practical theory for a fundamental biological problem - the relation between a protein's three dimensional folded form and its function - will rest on an accurate description of the potential energy surface as a function of the protein configuration, and, thereby, on an accurate description of dynamic and thermodynamic properties. A successful theory of this sort will provide the means for rational design of proteins and ligands with desirable properties. Modern computational chemistry techniques have been applied, with qualitative success, to the calculation of protein potential energy functions, and resulting dynamics and ligand binding properties. These calculations have led to suggestions for new drug design. Improvement in the accuracy of predictions from such calculations will require a consistent program of refinement of parameterisation and approximation schemes, by comparison with experimental data. This thesis describes the application to this task of inelastic neutron scattering experiments on samples of polypeptides (collagen, (prolylprolylglycine)10 and polyproline II) and molecular crystals of biological relevance (acetanilide and two isotopmers). The experimental data were analysed for each of the samples in the context of models for their dynamics on the picosecond time scale. Improvements of the form and parameters of the dynamical models are suggested by comparison of the experimental data with the results of numerical calculations. An appendix described an idea I have had for the model independent exploitation of neutron scattering data, and a second appendix records inelastic neutron scattering data collected for two further molecular crystals of biological relevance, 1-alanine and acetyl-alanyl-methylamide.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available