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Modeling Gd 3+ Complexes for Molecular Dynamics Simulations: Toward a Rational ...

Oliveira, Alexandre C.; Filipe, Hugo; Prates Ramalho, João P.; Salvador, Armindo; Geraldes, Carlos F G C; Moreno, Maria João; Loura, Luís M S

The correct parametrization of lanthanide complexes is of the utmost importance for their characterization using computational tools such as molecular dynamics simulations. This allows the optimization of their properties for a wide range of applications, including medical imaging. Here we present a systematic study to establish the best strategies for the correct parametrization of lanthanide complexes using [...

Date: 2023   |   Origin: Repositório Científico da Universidade de Évora
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