(a) Normalized electrostatic response, i.e., , of water to various macrocycles and representative small molecules. (b) Normalized electrostatic response of water to various amino-acid side chain analogues (listed in the order of increasing nonlinearity).
Normalized electrostatic response of methanol dimer (a) and formaldehyde dimer (b) at different intermonomer distances. The corresponding polar solvation free energies are shown in the inset.
Average cosine of angle between the water dipole and the direction vector from solute atom center to the water oxygen, of the water molecules in the first hydration shell (< 4 Å from any solute atom center) as a function of solute-solvent electrostatic coupling parameter, for various atoms in CB (a) and β-CD (b). Only one monomeric unit is shown here for clarity. The red line corresponds to ⟨cosθ⟩ = 0.
First solvation shell water density (relative to bulk) for cucurbituril (CB) and β-cyclodextrin (β-CD), in the electrostatically decoupled (a) and (c) and coupled (b) and (d) states.
(a) and (b) Percent decrease in the first hydration shell radius of cucurbituril (CB) and β-cyclodextrin (β-CD), respectively, upon full coupling. (c) First hydration shell radius of the representative solute atoms (marked in (a) and (b)) in CB and β-CD, as a function of the coupling parameter.
Comparison of polar solvation responses computed using thermodynamic integration (TI) method with explicit-water simulation and continuum Poisson-Boltzmann model with cavity radii at each step assigned based on the nearest water distances calculated from the respective explicit-water MD simulations.
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