Publications by the researcher in collaboration with REBECA GARCIA FANDIÑO (25)

2024

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

    Carbohydrate Polymers, Vol. 323

  2. 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

  3. 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

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

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

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

    Frontiers in Immunology, Vol. 15

  6. 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

  3. Inverse Conformational Selection in Lipid-Protein Binding

    Journal of the American Chemical Society, Vol. 143, Núm. 34, pp. 13701-13709

  4. Transmembrane Self-Assembled Cyclic Peptide Nanotubes Based on α‐Residues and Cyclic δ‐Amino Acids: A Computational Study

    Frontiers in Chemistry, Vol. 9

2020

  1. An immersive journey to the molecular structure of SARS-CoV-2: Virtual reality in COVID-19

    Computational and Structural Biotechnology Journal, Vol. 18, pp. 2621-2628

  2. Delving Into the Origin of Destructive Inflammation in COVID-19: A Betrayal of Natural Host Defense Peptides?

    Frontiers in Immunology, Vol. 11