Publications by the researcher in collaboration with MARTIN CALVELO SOUTO (25)

2024

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

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

2023

  1. Human O-GlcNAcase Uses a Preactivated Boat-skew Substrate Conformation for Catalysis. Evidence from X-ray Crystallography and QM/MM Metadynamics

    ACS Catalysis, Vol. 13, Núm. 20, pp. 13672-13678

  2. 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. Palladium-Catalyzed Tandem Cycloisomerization/Cross-Coupling of Carbonyl- and Imine-Tethered Alkylidenecyclopropanes

    Angewandte Chemie - International Edition, Vol. 61, Núm. 24

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

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

2021

  1. Computational methods for the design and applications of self-assembled cyclic peptide nanotubes

    Computational methods for the design and applications of self-assembled cyclic peptide nanotubes

  2. Effect of Water Models on Transmembrane Self-Assembled Cyclic Peptide Nanotubes

    ACS Nano, Vol. 15, Núm. 4, pp. 7053-7064

  3. Highly Enantioselective Iridium(I)-Catalyzed Hydrocarbonation of Alkenes: A Versatile Approach to Heterocyclic Systems Bearing Quaternary Stereocenters

    Angewandte Chemie - International Edition, Vol. 60, Núm. 35, pp. 19297-19305

  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. In Vitro- In Silico Modeling Approach to Rationally Designed Simple and Versatile Drug Delivery Systems

    Journal of Physical Chemistry B, Vol. 124, Núm. 28, pp. 5788-5800

  3. Induced α,γ-cyclic peptide rotodimer recognition by nucleobase scaffolds

    Peptide Science, Vol. 112, Núm. 1

  4. Membrane targeting antimicrobial cyclic peptide nanotubes – an experimental and computational study

    Colloids and Surfaces B: Biointerfaces, Vol. 196

  5. Parallel Versus Antiparallel β-Sheet Structure in Cyclic Peptide Hybrids Containing γ- or δ-Cyclic Amino Acids

    Chemistry - A European Journal, Vol. 26, Núm. 26, pp. 5846-5858

  6. Pd-Catalyzed (3 + 2) Heterocycloadditions between Alkylidenecyclopropanes and Carbonyls: Straightforward Assembly of Highly Substituted Tetrahydrofurans

    ACS Catalysis, Vol. 10, Núm. 14, pp. 7710-7718

  7. Rings, Hexagons, Hetals, and Dipolar Moment Sink-Sources: The Fanciful Behavior of Water around Cyclodextrin Complexes

    Biomolecules, Vol. 10, Núm. 3

  8. Skeletal diversity in Pt- And Au-catalyzed annulations of allenedienes: dissecting unconventional mechanistic pathways

    Chemical Science, Vol. 11, Núm. 16, pp. 4209-4220

  9. The Lord of the NanoRings: Cyclodextrins and the battle against SARS-CoV-2

    International Journal of Pharmaceutics, Vol. 588

2019

  1. Competitive double-switched self-assembled cyclic peptide nanotubes: A dual internal and external control

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 37, pp. 20750-20756