Publications by authors named "L Rodriguez-Santiago"

This paper investigates the esterase activity of minimalist amyloid fibers composed of short seven-residue peptides, IHIHIHI (IH7) and IHIHIQI (IH7Q), with a particular focus on the role of the sixth residue position within the peptide sequence. Through computational simulations and analyses, we explore the molecular mechanisms underlying catalysis in these amyloid-based enzymes. Contrary to initial hypotheses, our study reveals that the twist angle of the fiber, and thus the catalytic site's environment, is not notably affected by the sixth residue.

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Electric-field-driven ion motion to tailor magnetic properties of materials (magneto-ionics) offers much promise in the pursuit of voltage-controlled magnetism for highly energy-efficient spintronic devices. Electrolyte gating is a relevant means to create intense electric fields at the interface between magneto-ionic materials and electrolytes through the so-called electric double layer (EDL). Here, improved magneto-ionic performance is achieved in electrolyte-gated cobalt oxide thin films with the addition of inorganic salts (potassium iodide, potassium chloride, and calcium tetrafluoroborate) to anhydrous propylene carbonate (PC) electrolyte.

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Article Synopsis
  • Iridium oxide (IrO) is an effective catalyst for oxygen evolution, and reducing its metal content via small nanoparticles is crucial for large-scale use.
  • Understanding the interface between water and IrO nanoparticles is essential for optimizing their role as electrocatalysts in aqueous solutions, which was explored using DFT calculations and AIMD simulations.
  • Key factors affecting HO adsorption energy include metal coordination and hydrogen bonding; nanoparticles show varied adsorption behavior based on their structural sites, with tip and corner sites favoring molecular forms due to lower interaction strengths.
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This article provides the computational prediction of the atomistic architectures resulting from self-assembly of the polar heptapeptide sequences NYNYNYN, SYSYSYS and GYGYGYG. Using a combination of molecular dynamics and a newly developed tool for non-covalent interaction analysis, we uncover the properties of a new class of bionanomaterials, including hydrogen-bonded polar zippers, and the relationship between peptide composition, fibril geometry and weak interaction networks. Our results, corroborated by experimental observations, provide the basis for the rational design of prion-inspired nanomaterials.

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Metallophilicity is an essential concept that builds upon the attraction between closed shell metal ions. We report on the [M (bisNHC) ] (M=Au , Ag ; NHC=N-heterocyclic carbene) systems, which display almost identical features in the solid state. However, in solution the Au cation exhibits a significantly higher degree of rigidity owed to the stronger character of the aurophilic interactions.

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