MARTIN
CALVELO SOUTO
Investigador contratado posdoutoral
Publicacións (26) Publicacións de MARTIN CALVELO SOUTO
2024
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Exo-chirality of the α-helix
Nature Communications, Vol. 15, Núm. 1
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Skeletal and Mechanistic Diversity in Ir-Catalyzed Cycloisomerizations of Allene-Tethered Pyrroles and Indoles
Angewandte Chemie - International Edition, Vol. 63, Núm. 36
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Unlocking the specificity of antimicrobial peptide interactions for membrane-targeted therapies
Computational and Structural Biotechnology Journal, Vol. 25, pp. 61-74
2023
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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
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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
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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
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Palladium-Catalyzed Tandem Cycloisomerization/Cross-Coupling of Carbonyl- and Imine-Tethered Alkylidenecyclopropanes
Angewandte Chemie - International Edition, Vol. 61, Núm. 24
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SuPepMem: A database of innate immune system peptides and their cell membrane interactions
Computational and Structural Biotechnology Journal, Vol. 20, pp. 874-881
2021
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Effect of Water Models on Transmembrane Self-Assembled Cyclic Peptide Nanotubes
ACS Nano, Vol. 15, Núm. 4, pp. 7053-7064
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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
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Transmembrane Self-Assembled Cyclic Peptide Nanotubes Based on α‐Residues and Cyclic δ‐Amino Acids: A Computational Study
Frontiers in Chemistry, Vol. 9
2020
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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
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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
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Induced α,γ-cyclic peptide rotodimer recognition by nucleobase scaffolds
Peptide Science, Vol. 112, Núm. 1
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Membrane targeting antimicrobial cyclic peptide nanotubes – an experimental and computational study
Colloids and Surfaces B: Biointerfaces, Vol. 196
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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
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Pd-Catalyzed (3 + 2) Heterocycloadditions between Alkylidenecyclopropanes and Carbonyls: Straightforward Assembly of Highly Substituted Tetrahydrofurans
ACS Catalysis, Vol. 10, Núm. 14, pp. 7710-7718
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Rings, Hexagons, Hetals, and Dipolar Moment Sink-Sources: The Fanciful Behavior of Water around Cyclodextrin Complexes
Biomolecules, Vol. 10, Núm. 3
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Skeletal diversity in Pt- And Au-catalyzed annulations of allenedienes: dissecting unconventional mechanistic pathways
Chemical Science, Vol. 11, Núm. 16, pp. 4209-4220
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The Lord of the NanoRings: Cyclodextrins and the battle against SARS-CoV-2
International Journal of Pharmaceutics, Vol. 588