title: Gd(III) polyaminocarboxylate chelate: realistic many-body molecular dynamics simulations for molecular imaging applications.
abstract: Realistic molecular dynamics simulations of polyaminocarboxylate complexes of gadolinium (III) ion in water are performed, providing coordination numbers and average residence times in quantitative agreement with available experimental data. A theoretical analysis, based on fitting a fluctuating charges model on ab initio data, also indicates that charge transfer between the ion and the ligand is significant.
authors.forename: Carine
authors.initials: C
authors.lastname: Clavaguéra
authors.forename: Emmanuelle
authors.initials: E
authors.lastname: Sansot
authors.forename: Florent
authors.initials: F
authors.lastname: Calvo
authors.forename: Jean-Pierre
authors.initials: JP
authors.lastname: Dognon