Ángel
Piñeiro Guillén
Profesor titular de universidade
REBECA
GARCIA FANDIÑO
Profesora titular de universidade
Publikationen, an denen er mitarbeitet REBECA GARCIA FANDIÑO (29)
2024
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Addressing the complexities in measuring cyclodextrin-sterol binding constants: A multidimensional study
Carbohydrate Polymers, Vol. 323
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CYCLOPEp Builder: Facilitating cyclic peptide and nanotube research through a user-friendly web platform
Computational and Structural Biotechnology Journal, Vol. 25, pp. 91-94
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Classical Simulations on Quantum Computers: Interface-Driven Peptide Folding on Simulated Membrane Surfaces
Computers in Biology and Medicine, Vol. 182
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Cyclodextrins: Establishing building blocks for AI-driven drug design by determining affinity constants in silico
Computational and Structural Biotechnology Journal, Vol. 23, pp. 1117-1128
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Lipidomics signature in post-COVID patient sera and its influence on the prolonged inflammatory response
Journal of Infection and Public Health, Vol. 17, Núm. 4, pp. 588-600
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Overlay databank unlocks data-driven analyses of biomolecules for all
Nature communications, Vol. 15, Núm. 1, pp. 1136
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Simulating Bacterial Membrane Models at the Atomistic Level: A Force Field Comparison
Journal of Chemical Theory and Computation
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Unlocking the specificity of antimicrobial peptide interactions for membrane-targeted therapies
Computational and Structural Biotechnology Journal, Vol. 25, pp. 61-74
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Unraveling lipid and inflammation interplay in cancer, aging and infection for novel theranostic approaches
Frontiers in Immunology, Vol. 15
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Unraveling the molecular dynamics of sugammadex-rocuronium complexation: A blueprint for cyclodextrin drug design
Carbohydrate Polymers, Vol. 334
2023
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Molecular insights into the effects of focused ultrasound mechanotherapy on lipid bilayers: Unlocking the keys to design effective treatments
Journal of Colloid and Interface Science, Vol. 650, pp. 1201-1210
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The Role of AI in Drug Discovery: Challenges, Opportunities, and Strategies
Pharmaceuticals, Vol. 16, Núm. 6
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Uncovering the mechanisms of cyclic peptide self-assembly in membranes with the chirality-aware MA(R/S)TINI forcefield
Journal of Colloid and Interface Science, Vol. 642, pp. 84-99
2022
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Molecular Dynamics Simulations of Transmembrane Cyclic Peptide Nanotubes Using Classical Force Fields, Hydrogen Mass Repartitioning, and Hydrogen Isotope Exchange Methods: A Critical Comparison
International Journal of Molecular Sciences, Vol. 23, Núm. 6
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Not so rigid capsids based on cyclodextrin complexes: Keys to design
Journal of Colloid and Interface Science, Vol. 623, pp. 938-946
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Remdesivir interactions with sulphobutylether-β-cyclodextrins: A case study using selected substitution patterns
Journal of Molecular Liquids, Vol. 346
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SuPepMem: A database of innate immune system peptides and their cell membrane interactions
Computational and Structural Biotechnology Journal, Vol. 20, pp. 874-881
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Unravelling hierarchical levels of structure in lipid membranes
Computational and Structural Biotechnology Journal, Vol. 20, pp. 2798-2806
2021
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Aggregation versus inclusion complexes to solubilize drugs with cyclodextrins. A case study using sulphobutylether-β-cyclodextrins and remdesivir
Journal of Molecular Liquids, Vol. 343
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Cyclodextrin dimers: A versatile approach to optimizing encapsulation and their application to therapeutic extraction of toxic oxysterols
International Journal of Pharmaceutics, Vol. 606