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TITLE: Inverse ligand design: a generative data-driven model for optimizing vanadyl-based epoxidation catalysts
AUTHORS: José Ferraz-Caetano; Teixeira, Filipe ; Cordeiro, M. Natalia D. S. ; Miyao, Tomoyuki;
PUBLISHED: 2026, SOURCE: JOURNAL OF CATALYSIS, VOLUME: 453
INDEXED IN: Scopus WOS CrossRef
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TITLE: Ionic Liquid Mixture-Electrode Interface: Size-Dependent Competition between Ions Determines Capacitance
AUTHORS: Voroshylova, Iuliia V.; Ivanistsev, Vladislav B.; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2026, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY C, VOLUME: 130, ISSUE: 12
INDEXED IN: Scopus WOS CrossRef
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TITLE: Applications of Predictive QSPR Modeling for Deep Eutectic Solvents
AUTHORS: Amit Kumar Halder; Natália D S Cordeiro ;
PUBLISHED: 2025, SOURCE: Challenges and Advances in Computational Chemistry and Physics, VOLUME: 41
INDEXED IN: Scopus CrossRef
4
TITLE: Artificial Intelligence-Driven Modeling for Hydrogel Three-Dimensional Printing: Computational and Experimental Cases of Study  Full Text
AUTHORS: Bediaga Baneres, Harbil; Moreno Benitez, Isabel; Arrasate, Sonia; Perez alvarez, Leyre; Halder, Amit K. ; Cordeiro, M. Natalia D. S. ; Gonzalez Diaz, Humberto; Vilas Vilela, Jose Luis;
PUBLISHED: 2025, SOURCE: POLYMERS, VOLUME: 17, ISSUE: 1
INDEXED IN: Scopus WOS CrossRef: 11
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TITLE: Computational and spectrofluorimetric validation on glyphosate interactions with zebrafish (Danio rerio) acetylcholinesterase: Mechanistic and ecotoxicological implications  Full Text
AUTHORS: Lopes, Andressa Rubim; Gonzalez Durruthy, Michael; Cordeiro, Maria Natalia D. S. ; Moura, Ana S. ; Rial, Ramon; Ruso, Juan M.; Sandrini, Juliana Zomer; da Rosa, Carlos Eduardo; Martins, Camila de Martinez Gaspar;
PUBLISHED: 2025, SOURCE: TOXICOLOGY IN VITRO, VOLUME: 109
INDEXED IN: Scopus WOS CrossRef
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TITLE: Computational Phenotypic Drug Discovery for Anticancer Chemotherapy: PTML Modeling of Multi-Cell Inhibitors of Colorectal Cancer Cell Lines  Full Text
AUTHORS: Speck Planche, Alejandro; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2025, SOURCE: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, VOLUME: 26, ISSUE: 23
INDEXED IN: Scopus WOS CrossRef: 1
8
TITLE: In Silico Approach for Early Antimalarial Drug Discovery: De Novo Design of Virtual Multi-Strain Antiplasmodial Inhibitors
AUTHORS: Kleandrova, Valeria V.; Cordeiro, M. Natalia D. S. ; Speck Planche, Alejandro;
PUBLISHED: 2025, SOURCE: MICROORGANISMS, VOLUME: 13, ISSUE: 7
INDEXED IN: Scopus WOS CrossRef: 3
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TITLE: Interactions of Protein with Grafted Poly(ethylene oxide) Layer in Two Setups: A Molecular Dynamics Simulation Study  Full Text
AUTHORS: Hrivnak, Tomas; Racko, Dusan; Cordeiro, M. Natalia D. S. ; Benkova, Zuzana;
PUBLISHED: 2025, SOURCE: BIOMACROMOLECULES, VOLUME: 26, ISSUE: 8
INDEXED IN: Scopus WOS CrossRef
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