(a) Schematic representation of a Gd3+ chelate surrounded by bulk
water with one inner sphere and three second sphere water molecules and several
outer sphere water molecules. Modification of contrast agents by PEG could
change the water properties which could further influence relaxivity. (b)
Simulated magnetic field-dependent relaxivity r1 of
clinical MRI contrast agents and ProCA based on the given
τR,
τm, τv,
and Δ2 and Solomon-Bloembergen-Morgan (SBM) theory using
combinations of τR (100 ps for clinical MRI
contrast agents and 10 ns for ProCA), τm
(0.1, 1, 10, and 100 ns), τv (10 ps), and
Δ2 (5 × 1019 s–2)
under a magnetic field strength from 0.01 MHz to 10,000 MHz. (c) Model structure
of ProCA1 with PEG modification. (Reprinted with permission from Ref 32. Copyright 2012 Elsevier)