Publications by the researcher in collaboration with Ángel Piñeiro Guillén (29)

2024

  1. Addressing the complexities in measuring cyclodextrin-sterol binding constants: A multidimensional study

    Carbohydrate Polymers, Vol. 323

  2. CYCLOPEp Builder: Facilitating cyclic peptide and nanotube research through a user-friendly web platform

    Computational and Structural Biotechnology Journal, Vol. 25, pp. 91-94

  3. Classical Simulations on Quantum Computers: Interface-Driven Peptide Folding on Simulated Membrane Surfaces

    Computers in Biology and Medicine, Vol. 182

  4. 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

  5. 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

  6. Overlay databank unlocks data-driven analyses of biomolecules for all

    Nature communications, Vol. 15, Núm. 1, pp. 1136

  7. Simulating Bacterial Membrane Models at the Atomistic Level: A Force Field Comparison

    Journal of Chemical Theory and Computation

  8. Unlocking the specificity of antimicrobial peptide interactions for membrane-targeted therapies

    Computational and Structural Biotechnology Journal, Vol. 25, pp. 61-74

  9. Unraveling lipid and inflammation interplay in cancer, aging and infection for novel theranostic approaches

    Frontiers in Immunology, Vol. 15

  10. Unraveling the molecular dynamics of sugammadex-rocuronium complexation: A blueprint for cyclodextrin drug design

    Carbohydrate Polymers, Vol. 334

2023

  1. 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

  2. The Role of AI in Drug Discovery: Challenges, Opportunities, and Strategies

    Pharmaceuticals, Vol. 16, Núm. 6

  3. 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

  1. 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

  2. Not so rigid capsids based on cyclodextrin complexes: Keys to design

    Journal of Colloid and Interface Science, Vol. 623, pp. 938-946

  3. Remdesivir interactions with sulphobutylether-β-cyclodextrins: A case study using selected substitution patterns

    Journal of Molecular Liquids, Vol. 346

  4. SuPepMem: A database of innate immune system peptides and their cell membrane interactions

    Computational and Structural Biotechnology Journal, Vol. 20, pp. 874-881

  5. Unravelling hierarchical levels of structure in lipid membranes

    Computational and Structural Biotechnology Journal, Vol. 20, pp. 2798-2806

2021

  1. Aggregation versus inclusion complexes to solubilize drugs with cyclodextrins. A case study using sulphobutylether-β-cyclodextrins and remdesivir

    Journal of Molecular Liquids, Vol. 343

  2. Cyclodextrin dimers: A versatile approach to optimizing encapsulation and their application to therapeutic extraction of toxic oxysterols

    International Journal of Pharmaceutics, Vol. 606