Elucidating the Hydration of Biomolecules: An Experimental and Computational Approach
Miller, Dorothy Joan
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https://hdl.handle.net/2142/87890
Description
Title
Elucidating the Hydration of Biomolecules: An Experimental and Computational Approach
Author(s)
Miller, Dorothy Joan
Issue Date
2007
Doctoral Committee Chair(s)
Lisy, James M.
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Chemistry, Physical
Language
eng
Abstract
However, by carefully accounting for differences between gas-phase and solution-phase systems, a better understanding of how competitive noncovalent interactions affect the hydration and structure of flexible biomolecules can be gleaned. By systematically probing inherent gas-phase properties, such as, solvation shell size and occupancy (using K(DFB)m(H2O) n clusters to mimic the weaker ion-molecule interactions present in solution) and cluster temperature (varying the evaporative ligand to obtain clusters in the 250-350 K or 50-150K temperature ranges). These lessons are then applied to understanding the impact of a charged species on the hydrogen-bonded topology and conformational flexibility of small biomolecules: M+(n-methylacetamide)(H 2O)n, M+(indole)m(H2O) n, and M+ (tryptamine)(H2O)n.
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