Publications by the researcher in collaboration with MARTIN CALVELO SOUTO (18)

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

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

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

    Colloids and Surfaces B: Biointerfaces, Vol. 196

  4. 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

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

    Biomolecules, Vol. 10, Núm. 3

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

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

  7. 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

  2. Tight Xenon Confinement in a Crystalline Sandwich-like Hydrogen-Bonded Dimeric Capsule of a Cyclic Peptide

    Angewandte Chemie - International Edition, Vol. 58, Núm. 41, pp. 14472-14476

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

2017

  1. Pore- and Channel-Forming Peptides and Their Mimetics

    Comprehensive Supramolecular Chemistry II (Elsevier Inc.), pp. 539-573

2015

  1. Molecular dynamics simulations for designing biomimetic pores based on internally functionalized self-assembling α,γ-peptide nanotubes

    Physical Chemistry Chemical Physics, Vol. 17, Núm. 43, pp. 28586-28601