Modeling Gd<sup>3+</sup> Complexes for Molecular Dynamics Simulations: Toward a Rational Optimization of MRI Contrast Agents.

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作者： Alexandre C,Oliveira ^[1] ; Hugo A L,Filipe ^[2] ; João P Prates,Ramalho ^[1] ; Armindo,Salvador ^[3] ; Carlos F G C,Geraldes ^[4] ; Maria João,Moreno ^[1] ; Luís M S,Loura ^[5]

作者单位： Coimbra Chemistry Center - Institute of Molecular Sciences (CQC-IMS), University of Coimbra, 3004-535 Coimbra, Portugal. ^[1] Department of Chemistry, University of Coimbra, 3004-535 Coimbra, Portugal. ^[2] CPIRN-IPG-Center of Potential and Innovation of Natural Resources, Polytechnic Institute of Guarda, 6300-559 Guarda, Portugal. ^[3] Hercules Laboratory, LAQV, REQUIMTE, Department of Chemistry, School of Science and Technology, University of Évora, 7000-671 Évora, Portugal. ^[4] CNC-Center for Neuroscience and Cell Biology, University of Coimbra, P-3004-517 Coimbra, Portugal. ^[5] Institute for Interdisciplinary Research - University of Coimbra, Casa Costa Alemão- Polo II, Rua D. Francisco de Lemos, 3030-789 Coimbra, Portugal. ^[6] Department of Life Sciences, University of Coimbra, Calçada Martim de Freitas, 3000-393 Coimbra, Portugal. ^[7] CIBIT/ICNAS - Instituto de Ciências Nucleares Aplicadas à Saúde, Pólo das Ciências da Saúde, Azinhaga de Santa Comba, 3000-548 Coimbra, Portugal. ^[8] Faculty of Pharmacy, University of Coimbra, 3000-548 Coimbra, Portugal. ^[9]

主题词造影剂(Contrast Media);稀土元素(Lanthanoid Series Elements);磁共振成像(Magnetic Resonance Imaging);分子动力学模拟(Molecular Dynamics Simulation);水(Water)

DOI 10.1021/acs.inorgchem.2c01597

PMID 35849762

发布时间 2022-12-24

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