Publicacións en colaboración con investigadores/as de Universidade Do Porto (26)

2023

  1. Computational Modeling on Binding Interactions of Cyclodextrins with the Human Multidrug Resistance P-glycoprotein Toward Efficient Drug-delivery System Applications

    Current Topics in Medicinal Chemistry, Vol. 23, Núm. 1, pp. 62-75

2022

  1. Modeling and experimental validation of covalent immobilization of Trametes maxima laccase on glyoxyl and MANA-Sepharose CL 4B supports, for the use in bioconversion of residual colorants

    Biotechnology and Applied Biochemistry, Vol. 69, Núm. 2, pp. 479-491

  2. 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

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

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

  4. Unsupervised bubble calorimetry analysis: Surface tension from isothermal titration calorimetry

    Journal of Colloid and Interface Science, Vol. 606, pp. 1823-1832

2021

  1. Corrigendum to: Computational modeling of environmental co-exposure on oil-derived hydrocarbon overload by using substrate-specific transport protein (TODX) with graphene nanostructures (Current Topics in Medicinal Chemistry 2020, 20(25), 2308-2325)

    Current Topics in Medicinal Chemistry

  2. Exploring the conformational binding mechanism of fibrinogen induced by interactions with penicillin β-lactam antibiotic drugs

    Journal of Molecular Liquids, Vol. 324

  3. Fluid interface calorimetry

    Journal of Colloid and Interface Science, Vol. 596, pp. 119-129

  4. Inverse Conformational Selection in Lipid-Protein Binding

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

  5. Nanomarker for Early Detection of Alzheimer’s Disease Combining Ab initio DFT Simulations and Molecular Docking Approach

    Biophysica, Vol. 1, Núm. 2, pp. 76-86

  6. New mechanistic insights on carbon nanotubes’ nanotoxicity using isolated submitochondrial particles, molecular docking, and nano-QSTR approaches

    Biology, Vol. 10, Núm. 3, pp. 1-22

  7. Unraveling the compositional and molecular features involved in lysozyme-benzothiazole derivative interactions

    Molecules, Vol. 26, Núm. 19

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. Computational Modeling of Environmental Co-exposure on Oil-Derived Hydrocarbon Overload by Using Substrate-Specific Transport Protein (TodX) with Graphene Nanostructures

    Current topics in medicinal chemistry, Vol. 20, Núm. 25, pp. 2308-2325

  3. Computational modeling on mitochondrial channel nanotoxicity

    Nano Today, Vol. 34

  4. Mapping the underlying mechanisms of fibrinogen benzothiazole drug interactions using computational and experimental approaches

    International Journal of Biological Macromolecules, Vol. 163, pp. 730-744

  5. Targeting Beta-Blocker Drug-Drug Interactions with Fibrinogen Blood Plasma Protein: A Computational and Experimental Study

    Molecules (Basel, Switzerland), Vol. 25, Núm. 22

2019

  1. AFFINImeter: A software to analyze molecular recognition processes from experimental data

    Analytical Biochemistry, Vol. 577, pp. 117-134

  2. Structural and energetic evolution of fibrinogen toward to the betablocker interactions

    International Journal of Biological Macromolecules, Vol. 137, pp. 405-419

2018

  1. GADDLE Maps: General Algorithm for Discrete Object Deformations Based on Local Exchange Maps

    Journal of Chemical Theory and Computation, Vol. 14, Núm. 2, pp. 466-478