Search Results - "Estrin, Darío"

Catalysis of Peroxide Reduction by Fast Reacting Protein Thiols by Zeida, Ari, Trujillo, Madia, Ferrer-Sueta, Gerardo, Denicola, Ana, Estrin, Darío A, Radi, Rafael

“…Life on Earth evolved in the presence of hydrogen peroxide, and other peroxides also emerged before and with the rise of aerobic metabolism. They were…”
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Mechanism of Peroxynitrite Interaction with Ferric M. tuberculosis Nitrobindin: A Computational Study by Messias, Andresa, Capece, Luciana, De Simone, Giovanna, Coletta, Massimo, Ascenzi, Paolo, Estrin, Darío A.

“…Nitrobindins (Nbs) are all-β-barrel heme proteins present along the evolutionary ladder. They display a highly solvent-exposed ferric heme group with the iron…”
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Spectroscopy in Complex Environments from QM–MM Simulations by Morzan, Uriel N, Alonso de Armiño, Diego J, Foglia, Nicolás O, Ramírez, Francisco, González Lebrero, Mariano C, Scherlis, Damián A, Estrin, Darío A

“…The applications of multiscale quantum–classical (QM–MM) approaches have shown an extraordinary expansion and diversification in the last couple of decades. A…”
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3-Nitrotyrosine and related derivatives in proteins: precursors, radical intermediates and impact in function by Campolo, Nicolás, Issoglio, Federico M, Estrin, Darío A, Bartesaghi, Silvina, Radi, Rafael

“…Oxidative post-translational modification of proteins by molecular oxygen (O2)- and nitric oxide (•NO)-derived reactive species is a usual process that occurs…”
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Acidity and nucleophilic reactivity of glutathione persulfide by Benchoam, Dayana, Semelak, Jonathan A., Cuevasanta, Ernesto, Mastrogiovanni, Mauricio, Grassano, Juan S., Ferrer-Sueta, Gerardo, Zeida, Ari, Trujillo, Madia, Möller, Matías N., Estrin, Darío A., Alvarez, Beatriz

“…Persulfides (RSSH/RSS−) participate in sulfur trafficking and metabolic processes, and are proposed to mediate the signaling effects of hydrogen sulfide (H2S)…”
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Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field by Pedron, Federico N., Messias, Andresa, Zeida, Ari, Roitberg, Adrián E., Estrin, Darío A.

“…Cysteine is a common amino acid with a thiol group that plays a pivotal role in a variety of scenarios in redox biochemistry. In contrast, selenocysteine, the…”
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Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic Bands by Semelak, Jonathan A., Zeida, Ari, Foglia, Nicolás O., Estrin, Darío A.

“…The determination of minimum free energy pathways (MFEP) is one of the most widely used strategies to study reactive processes. For chemical reactions in…”
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Evolutionary and Functional Relationships in the Truncated Hemoglobin Family by Bustamante, Juan P, Radusky, Leandro, Boechi, Leonardo, Estrin, Darío A, Ten Have, Arjen, Martí, Marcelo A

“…Predicting function from sequence is an important goal in current biological research, and although, broad functional assignment is possible when a protein is…”
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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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Binding mechanism of disulfide species to ferric hemeproteins: The case of metmyoglobin by Córdova, Jonathan Alexis, Palermo, Juan Cruz, Estrin, Darío A., Bari, Sara E., Capece, Luciana

“…The interactions of the heme iron of hemeproteins with sulfide and disulfide compounds are of potential interest as physiological signaling processes. While…”
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Insights into the product release mechanism of dengue virus NS3 helicase by Adler, Natalia S, Cababie, Leila A, Sarto, Carolina, Cavasotto, Claudio N, Gebhard, Leopoldo G, Estrin, Darío A, Gamarnik, Andrea V, Arrar, Mehrnoosh, Kaufman, Sergio B

“…Abstract The non-structural protein 3 helicase (NS3h) is a multifunctional protein that is critical in RNA replication and other stages in the flavivirus life…”
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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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Naturally occurring fluorescence in frogs by Taboada, Carlos, Brunetti, Andrés E., Pedron, Federico N., Neto, Fausto Carnevale, Estrin, Darío A., Bari, Sara E., Chemes, Lucía B., Lopes, Norberto Peporine, Lagorio, María G., Faivovich, Julián

“…Fluorescence, the absorption of short-wavelength electromagnetic radiation reemitted at longer wavelengths, has been suggested to play several biological roles…”
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Disulfides form persulfides at alkaline pH leading to potential overestimations in the cold cyanolysis method by Benchoam, Dayana, Cuevasanta, Ernesto, Semelak, Jonathan A., Mastrogiovanni, Mauricio, Estrin, Darío A., Möller, Matías N., Alvarez, Beatriz

“…It is well established that proteins and peptides can release sulfur under alkaline treatment, mainly through the β-elimination of disulfides with the…”
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In Silico Insight into the Reductive Nitrosylation of Ferric Hemeproteins by Foglia, Nicolás O, Bari, Sara E, Estrin, Darío A

“…A combination of in silico methods was used to extend the experimental description of the reductive nitrosylation mechanism in ferric hemeproteins with the…”
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Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations by Bringas, Mauro, Lombardi, Leandro E., Luque, F. Javier, Estrin, Darío A., Capece, Luciana

“…Computer simulation studies of the molecular basis for ligand migration in proteins allow the description of key events such as the transition between docking…”
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Reduction of metmyoglobin by inorganic disulfide species by Palermo, Juan Cruz, Carllinni Colombo, Melisa, Scocozza, Magalí F., Murgida, Daniel H., Estrin, Darío A., Bari, Sara E.

“…The mechanism of the metal centered reduction of metmyoglobin (MbFeIII) by inorganic disulfide species has been studied by combined spectroscopic and kinetic…”
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Proximal ligand tunes active site structure and reactivity in bacterial L. monocytogenes coproheme ferrochelatase by Dali, Andrea, Sebastiani, Federico, Gabler, Thomas, Frattini, Gianfranco, Moreno, Diego M., Estrin, Darío A., Becucci, Maurizio, Hofbauer, Stefan, Smulevich, Giulietta

“…[Display omitted] •Ferrochelatases insert ferrous iron in porphyrins in the heme biosynthesis pathway.•The porphyrin proximal ligand is not conserved in the…”
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Nitric oxide binding to ferrous nitrobindins: A computer simulation investigation by Messias, Andresa, Pasquadibisceglie, Andrea, Alonso de Armiño, Diego, De Simone, Giovanna, Polticelli, Fabio, Coletta, Massimo, Ascenzi, Paolo, Estrin, Darío A.

“…[Display omitted] The figure depicts Nitrobindin and Myoglobin proteins with a focus on their heme group. Nitrobindin shows a greater Fe-porphyrin plane…”
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Structural Study of a Flexible Active Site Loop in Human Indoleamine 2,3-Dioxygenase and Its Functional Implications by Álvarez, Lucía, Lewis-Ballester, Ariel, Roitberg, Adrián, Estrin, Darío A, Yeh, Syun-Ru, Marti, Marcelo A, Capece, Luciana

“…Human indoleamine 2,3-dioxygenase catalyzes the oxidative cleavage of tryptophan to N-formyl kynurenine, the initial and rate-limiting step in the kynurenine…”
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