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TITLE: Interactions of β-lactam antibiotics with bovine serum albumin: An experimental and convolutional multi-conformational model  Full Text
AUTHORS: Michael González Durruthy; Ramón Rial; Sabina Arias; Natalia Hassan; Natália D S Cordeiro ; Juan Ruso;
PUBLISHED: 2025, SOURCE: Journal of Molecular Liquids, VOLUME: 436
INDEXED IN: Scopus CrossRef
12
TITLE: Machine learning-driven prediction of deep eutectic solvents’ heat capacity for sustainable process design
AUTHORS: Amit Kumar Halder ; Reza Haghbakhsh; Elisabete C Ferreira ; Ana Rita Duarte; Natália D S Cordeiro ;
PUBLISHED: 2025, SOURCE: Journal of Molecular Liquids, VOLUME: 418
INDEXED IN: Scopus CrossRef: 10
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TITLE: Machine Learning-Guided Prediction of Activation Energies for Catalyst Design in the Water Gas Shift Reaction
AUTHORS: Fajin, Jose L. C. ; Halder, Amit Kumar ; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2025, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY C, VOLUME: 129, ISSUE: 11
INDEXED IN: Scopus WOS CrossRef: 5
14
TITLE: Molecular Docking in Nanotoxicology
AUTHORS: Michael González Durruthy; Ana Moura; Natália D S Cordeiro ;
PUBLISHED: 2025, SOURCE: Nanosafety
INDEXED IN: Scopus CrossRef
15
TITLE: Nanotechnology for the therapeutic use of biologics to treat metabolic disorders
AUTHORS: Michael González Durruthy; Ana Moura; Soumya Mitra; Natália D S Cordeiro ; Amit Kumar Halder;
PUBLISHED: 2025, SOURCE: Nanobiomaterials and Nanomedicines for Metabolic Disorders
INDEXED IN: Scopus CrossRef
16
TITLE: Optimising Materials Properties with Minimal Data: Lessons from Vanadium Catalyst Modelling
AUTHORS: José Ferraz-Caetano ; Filipe Teixeira ; Natália D S Cordeiro ;
PUBLISHED: 2025, SOURCE: Challenges and Advances in Computational Chemistry and Physics, VOLUME: 39
INDEXED IN: Scopus CrossRef
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TITLE: Optimizing Vanadium-Catalyzed Epoxidation Reactions: Machine-Learning-Driven Yield Predictions and Data Augmentation  Full Text
AUTHORS: José Ferraz-Caetano ; Teixeira, Filipe ; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2025, SOURCE: JOURNAL OF CHEMICAL INFORMATION AND MODELING, VOLUME: 65, ISSUE: 13
INDEXED IN: Scopus WOS DBLP CrossRef: 1
IN MY: DBLP
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TITLE: Perturbation-Theory Machine Learning for Multi-Target Drug Discovery in Modern Anticancer Research  Full Text
AUTHORS: Kleandrova, Valeria V.; Cordeiro, M. Natalia D. S. ; Speck Planche, Alejandro;
PUBLISHED: 2025, SOURCE: CURRENT ISSUES IN MOLECULAR BIOLOGY, VOLUME: 47, ISSUE: 5
INDEXED IN: Scopus WOS CrossRef: 2
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