Martín Calvelo

发表

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

S. Vázquez, Martín Calvelo, Rebeca García‐Fandiño, 2015, Physical chemistry chemical physics : PCCP.

Parallel versus antiparallel β-sheet structure in cyclic peptide hybrids containing γ- or δ-cyclic amino acids.

J. Granja, M. Amorín, Martín Calvelo, 2020, Chemistry.

Skeletal diversity in Pt- and Au-catalyzed annulations of allenedienes: dissecting unconventional mechanistic pathways

A. Lledós, Gregori Ujaque, J. Mascareñas, 2020, Chemical science.

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

J. Mascareñas, F. López, Martín Calvelo, 2021, Angewandte Chemie.

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

Ángel Piñeiro, Martín Calvelo, Rebeca García‐Fandiño, 2020, Biomolecules.

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

J. Mascareñas, F. López, Martín Calvelo, 2020, ACS Catalysis.

Iridium(I)-Catalyzed Intramolecular Cycloisomerization of Enynes: Scope and Mechanistic Course

J. Mascareñas, F. López, Moisés Gulías, 2018, ACS Catalysis.

Pore- and Channel-Forming Peptides and Their Mimetics

J. Granja, Martín Calvelo, Rebeca García‐Fandiño, 2017 .

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

Ángel Piñeiro, Fabián Suárez, Pablo F. Garrido, 2020, International Journal of Pharmaceutics.

Tight Xenon Confinement in Crystalline Sandwich-like Hydrogen Bonded-Dimeric Capsule of Cyclic Peptides.

P. Sozzani, P. Metrangolo, G. Terraneo, 2019, Angewandte Chemie.

Computational simulations of cyclodextrins: are you ready?

Ángel Piñeiro, M. Pérez, Pablo F. Garrido, 2017 .

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

Martín Calvelo, J Manuel Otero-Mato, Hadrián Montes-Campos, 2018, Journal of chemical theory and computation.

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

J. Granja, Martín Calvelo, Rebeca García‐Fandiño, 2019, Physical chemistry chemical physics : PCCP.

Tight Xenon Confinement in a Crystalline Sandwich‐like Hydrogen‐Bonded Dimeric Capsule of a Cyclic Peptide

P. Sozzani, P. Metrangolo, G. Terraneo, 2019, Angewandte Chemie.

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

G. Tolufashe, Ángel Piñeiro, Martín Calvelo, 2022, Computational and structural biotechnology journal.

Induced α,γ‐cyclic peptide rotodimer recognition by nucleobase scaffolds

J. Granja, M. Amorín, Martín Calvelo, 2020, Peptide Science.

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

E. Goormaghtigh, J. Granja, M. Amorín, 2020, Colloids and surfaces. B, Biointerfaces.

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

J. Granja, M. Amorín, Ángel Piñeiro, 2021, Frontiers in Chemistry.

Uncovering the mechanisms of cyclic peptide self-assembly in membranes with the chirality-aware MA(R/S)TINI forcefield.

J. Granja, Ángel Piñeiro, Martín Calvelo, 2023, Journal of colloid and interface science.

In Vitro-in Silico Modelling Approach to Rationally Design Simple and Versatile Drug Delivery Systems.

Belén L Bouzo, Martín Calvelo, Manuel Martin-Pastor, 2020, The journal of physical chemistry. B.

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

Martín Calvelo, Ángel Piñeiro, Rebeca Garcia-Fandino, 2020, Computational and Structural Biotechnology Journal.

Molecular Dynamics Simulations of Transmembrane Cyclic Peptide Nanotubes Using Classical Force Fields, Hydrogen Mass Repartitioning, and Hydrogen Isotope Exchange Methods: A Critical Comparison

Ángel Piñeiro, Pablo F. Garrido, Martín Calvelo, 2022, International journal of molecular sciences.

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

S. Vázquez, Martín Calvelo, R. García‐Fandiño, 2015, Physical chemistry chemical physics : PCCP.

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

Martín Calvelo, Daniel Conde-Torres, Carme Rovira, 2024, Computational and structural biotechnology journal.