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TITLE: Semi-empirical and linear-scaling DFT methods to characterize duplex DNA and G-quadruplexes in the presence of interacting small molecules  Full Text
AUTHORS: Ortiz de Luzuriaga, Iker; Elleuchi, Sawssen; Jarraya, Khaled; Artacho, Emilio; Lopez, Xabier; Gil, Adria;
PUBLISHED: 2022, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
INDEXED IN: Scopus WOS
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TITLE: New phosphotetradecavanadate hybrids: crystal structure, DFT analysis, stability and binding interactions with bio-macromolecules  Full Text
AUTHORS: Zarroug, Rim; Artetxe, Benat; Ayed, Brahim; Lopez, Xavier; Ribeiro, Nadia; Correia, Isabel; Pessoa, Joao Costa;
PUBLISHED: 2022, SOURCE: DALTON TRANSACTIONS, VOLUME: 51, ISSUE: 21
INDEXED IN: Scopus WOS
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TITLE: Unravelling the binding affinity and selectivity of molybdenum(ii) phenanthroline complexes with DNA G-quadruplexes by using linear-scaling DFT studies. The important role of ancillary ligands  Full Text
AUTHORS: de Luzuriaga, Iker Ortiz; Sanchez Gonzalez, Angel; Synoradzki, Wojciech; Lopez, Xabier; Gil, Adria;
PUBLISHED: 2022, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, VOLUME: 24, ISSUE: 42
INDEXED IN: Scopus WOS
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TITLE: Computational Studies on the Binding Preferences of Molybdenum(II) Phenanthroline Complexes with Duplex DNA. The Important Role of the Ancillary Ligands  Full Text
AUTHORS: Sawssen Elleuchi; Iker O Ortiz de Luzuriaga; Angel Sanchez Gonzalez; Xabier Lopez; Khaled Jarraya; Maria Jose Calhorda; Adria Gil;
PUBLISHED: 2020, SOURCE: INORGANIC CHEMISTRY, VOLUME: 59, ISSUE: 17
INDEXED IN: Scopus WOS