Computational and NMR Investigations of Protein Structure
Arnold, William D.
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https://hdl.handle.net/2142/84504
Description
Title
Computational and NMR Investigations of Protein Structure
Author(s)
Arnold, William D.
Issue Date
2001
Doctoral Committee Chair(s)
Oldfield, Eric
Department of Study
Chemistry
Discipline
Chemistry
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Chemistry, Physical
Language
eng
Abstract
The research in this thesis represents an effort to better understand the structure of proteins, and to suggest new spectroscopic information which might be used to improve the resolution of such structures. Variations in spectroscopic observables are correlated with variations in the local geometry and electrostatic environment of proteins. The chemical nature of the interactions which govern both protein structure and function is also investigated. By comparing theory and experiment, the validity of calculated charge densities, rho( r), charge density topologies, ∂2rho/∂r irj, molecular dipole moments, mu, electrostatic potentials, phi( r), and electric field gradients, ∇E is established. These calculated properties are then used to investigate the nature of bonded and nonbonded interactions in proteins. In the culmination of this effort protein hydrogen bonds are described in terms of NMR spectroscopic observables and calculated electrostatic properties.
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