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Solvent Electrostatic Response: From Simple Solutes to Proteins

Abstract How water behaves at interfaces is relevant to many scientific and technological applications; however, many subtle phenomena are unknown in aqueous solutions. In this work, interfacial structural transition in hydration shells of a polarizable solute at critical polarizabilities is discovered. The transition is manifested in maximum water response, the reorientation of the water dipoles at the interface, and an increase in the density of dangling OH bonds. This work also addresses the role of polarizability of the active site of proteins in biological catalytic reactions. For proteins, the hydration shell becomes very heterogeneous and involves a relatively large number of water molecules. The molecular dynamics simulations show that the p... (more)
Created Date 2016
Contributor Dinpajooh, Mohammadhasan (Author) / Matyushov, Dmitry V (Advisor) / Richert, Ranko (Committee member) / Beckstein, Oliver (Committee member) / Arizona State University (Publisher)
Subject Physical chemistry / Chemistry / Molecular physics / Electron Transfer / Electrophoretic Mobility / Interface Susceptibility / Ion Hydration / Non-Gaussian Dynamics / Polarizable Solutes
Type Doctoral Dissertation
Extent 245 pages
Language English
Reuse Permissions All Rights Reserved
Note Doctoral Dissertation Chemistry 2016
Collaborating Institutions Graduate College / ASU Library
Additional Formats MODS / OAI Dublin Core / RIS

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Description Dissertation/Thesis