Search Results - "Boubeta, Fernando"

On the accurate estimation of free energies using the jarzynski equality by Arrar, Mehrnoosh, Boubeta, Fernando Martín, Szretter, Maria Eugenia, Sued, Mariela, Boechi, Leonardo, Rodriguez, Daniela

“…The Jarzynski equality is one of the most widely celebrated and scrutinized nonequilibrium work theorems, relating free energy to the external work performed…”
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Autocatalytic Mechanism in the Anaerobic Reduction of Metmyoglobin by Sulfide Species by Palermo, Juan Cruz, Carllinni Colombo, Melisa, Semelak, Jonathan A., Scocozza, Magalí F., Boubeta, Fernando M., Murgida, Daniel H., Estrin, Darío A., Bari, Sara E.

“…The mechanism of the metal centered reduction of metmyoglobin (MbFeIII) by sulfide species (H2S/HS–) under an argon atmosphere has been studied by a…”
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Access and Binding of H2S to Hemeproteins: The Case of HbI of Lucina pectinata by Boubeta, Fernando M, Bari, Sara E, Estrin, Dario A, Boechi, Leonardo

“…Hydrogen sulfide (H2S) was recently discovered as a gasotransmitter, capable of coordinating to the heme iron of hemeproteins. H2S is unique for its ability to…”
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Modulation of Polyelectrolyte Adsorption on Nanoparticles and Nanochannels by Surface Curvature by Gilles, Facundo M, Boubeta, Fernando M, Azzaroni, Omar, Szleifer, Igal, Tagliazucchi, Mario

“…This paper presents theoretical results on the adsorption of polyelectrolyte chains on surfaces with opposite charge and nanoscale curvature. The theory…”
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Conformational Flexibility Drives Cold Adaptation in Pseudoalteromonas haloplanktis TAC125 Globins by Giordano, Daniela, Boubeta, Fernando Martín, di Prisco, Guido, Estrin, Dario A, Smulevich, Giulietta, Viappiani, Cristiano, Verde, Cinzia

“…Temperature is one of the most important drivers in shaping protein adaptations. Many biochemical and physiological processes are influenced by temperature…”
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Cold-Adaptation Signatures in the Ligand Rebinding Kinetics to the Truncated Hemoglobin of the Antarctic Bacterium Pseudoalteromonas haloplanktis TAC125 by Boubeta, Fernando M, Boechi, Leonardo, Estrin, Dario, Patrizi, Barbara, Di Donato, Mariangela, Iagatti, Alessandro, Giordano, Daniela, Verde, Cinzia, Bruno, Stefano, Abbruzzetti, Stefania, Viappiani, Cristiano

“…Cold-adapted organisms have evolved proteins endowed with higher flexibility and lower stability in comparison to their thermophilic homologues, resulting in…”
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Mechanism of Sulfide Binding by Ferric Hemeproteins by Boubeta, Fernando M, Bieza, Silvina A, Bringas, Mauro, Estrin, Darío A, Boechi, Leonardo, Bari, Sara E

“…The reaction of hydrogen sulfide (H2S) with hemeproteins is a key physiological reaction; still, its mechanism and implications are not completely understood…”
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Lessons learned about steered molecular dynamics simulations and free energy calculations by Boubeta, Fernando Martín, Contestín García, Rocío María, Lorenzo, Ezequiel Norberto, Boechi, Leonardo, Estrin, Dario, Sued, Mariela, Arrar, Mehrnoosh

“…The calculation of free energy profiles is central in understanding differential enzymatic activity, for instance, involving chemical reactions that require…”
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Design and characterization of pH-sensitive spirorhodamine 6G probes with aliphatic substituents by Di Paolo, Matías, Boubeta, Fernando M., Alday, Julieta, Torino, Mateo Michel, Aramendía, Pedro F., Suarez, Sebastian A., Bossi, Mariano L.

“…Molecular volume representing a good observable to easily estimate pKeq for a given alkyl R-group as the lactam spirorhodamine substituent. [Display omitted]…”
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Reactivity of Inorganic Sulfide Species toward a Heme Protein Model by Bieza, Silvina A, Boubeta, Fernando, Feis, Alessandro, Smulevich, Giulietta, Estrin, Darío A, Boechi, Leonardo, Bari, Sara E

“…The reactivity of inorganic sulfide species toward heme peptides was explored under biorelevant conditions in order to unravel the molecular details of the…”
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Sulfide Binding Properties of Truncated Hemoglobins by Nicoletti, Francesco P, Comandini, Alessandra, Bonamore, Alessandra, Boechi, Leonardo, Boubeta, Fernando Martin, Feis, Alessandro, Smulevich, Giulietta, Boffi, Alberto

“…The truncated hemoglobins from Bacillus subtilis (Bs-trHb) and Thermobifida fusca (Tf-trHb) have been shown to form high-affinity complexes with hydrogen…”
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Access and Binding of H 2 S to Hemeproteins: The Case of HbI of Lucina pectinata by Boubeta, Fernando M., Bari, Sara E., Estrin, Dario A., Boechi, Leonardo

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Crystallographic and computational study of a network composed of [ZnCl4]2− anions and triply protonated 4′‐functionalized terpyridine cations by Granifo, Juan, Suárez, Sebastián, Boubeta, Fernando, Baggio, Ricardo

“…We report herein the synthesis, crystallographic analysis and a study of the noncovalent interactions observed in the new 4′‐substituted terpyridine‐based…”
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P04 Reactivity of inorganic sulfide species towards hemeproteins model compounds. Theoretical and experimental perspective by Bari, Sara E., Boubeta, Fernando, Bieza, Silvina A., Boechi, Leonardo, Estrin, Darío

“…There are several hemeproteins which are able to bind sulfide species with variable affinity [1–4]. Both ligand migation and the stabilization of the…”
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