Modeling Gd<sup>3+</sup> Complexes for Molecular Dynamics Simulations: Toward a Rational Optimization of MRI Contrast Agents
Alexandre C. Oliveira, Hugo A. L. Filipe, João P. Prates Ramalho, Armindo Salvador, Carlos F. G. C. Geraldes, Maria João Moreno, Luís M. S. Loura
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.
Topics & Concepts
LanthanideChemistryParametrization (atmospheric modeling)Molecular dynamicsDOTAMoleculeRational designIonComputational chemistryNanotechnologyChelationPhysicsInorganic chemistryRadiative transferQuantum mechanicsMaterials scienceOrganic chemistryLanthanide and Transition Metal ComplexesMagnetism in coordination complexesElectron Spin Resonance Studies