Modeling Gd³⁺ Complexes for Molecular Dynamics Simulations: Toward a Rational Optimization of MRI Contrast Agents

Abstract

may be used with similarly structured gadolinium MRI contrast agents. This allows the use of molecular dynamics simulations to characterize and optimize the contrast agent properties. The characterization of their interaction with membranes and proteins will permit the design of new targeted contrast agents with improved pharmacokinetics.