Changes in protein hydration dynamics by encapsulation or crowding of ubiquitin: strong correlation between time-dependent Stokes shift and intermolecular nuclear Overhauser effect

Abstract

Changes in local protein hydration dynamics caused by encapsulation or crowding are reflected in the TDSS and the intermolecular NOE alike.

Solvation Dynamics in Water. 4. On the Initial Regime of Solvation Relaxation

“…One stepping stone toward a fuller understanding, since it provides access to the time scales of solvent dynamics, comes from the analysis of solvation relaxation, i.e., the simpler process by which the solvent adjusts to an electronic excitation and accompanying sudden charge distribution change of a solute molecule within it. This topic has accordingly attracted considerable experimental, theoretical, and computational attention over the years, − continuing to the present, − including explorations for increasingly complex systems such as ion transport, , supercritical water, − ionic liquids, − proteins and biomolecules, − inorganic complexes, − and active matter (the literature potentially citable in this sentence is very extensive, our referencing, while fairly extended, is of necessity more limited). The excitation induces an ensuing solute frequency red shifting that encapsulates the generally complex dynamics that accomplishes the free energy minimization as the solvent establishes equilibrium with the new charge distribution.…”