Molecular Mechanism of Myoglobin Autoxidation: Insights from Computer Simulations von Arcon, J. P, Rosi, P, Petruk, A. A, Marti, M. A, Estrin, D. A

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Multiple-Steering QM−MM Calculation of the Free Energy Profile in Chorismate Mutase von Crespo, Alejandro, Martí, Marcelo A, Estrin, Darío A, Roitberg, Adrian E

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Discrimination of Nitroxyl and Nitric Oxide by Water-Soluble Mn(III) Porphyrins von Martí, Marcelo A, Bari, Sara E, Estrin, Darío A, Doctorovich, Fabio

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Theoretical Study of the Truncated Hemoglobin HbN:  Exploring the Molecular Basis of the NO Detoxification Mechanism von Crespo, Alejandro, Martí, Marcelo A, Kalko, Susana G, Morreale, Antonio, Orozco, Modesto, Gelpi, Jose L, Luque, F. Javier, Estrin, Darío A

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Dynamical Regulation of Ligand Migration by a Gate-Opening Molecular Switch in Truncated Hemoglobin-N from Mycobacterium tuberculosis von Bidon-Chanal, Axel, Martí, Marcelo A, Estrin, Darío A, Luque, F. Javier

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A DFT-Based QM-MM Approach Designed for the Treatment of Large Molecular Systems:  Application to Chorismate Mutase von Crespo, Alejandro, Scherlis, Damián A, Martí, Marcelo A, Ordejón, Pablo, Roitberg, Adrián E, Estrin, Darío A

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A Surprisingly Stable S-Nitrosothiol Complex von Perissinotti, Laura L, Estrin, Darío A, Leitus, Gregory, Doctorovich, Fabio

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Nitric Oxide Interaction with Cytochrome c‘ and Its Relevance to Guanylate Cyclase. Why Does the Iron Histidine Bond Break? von Martí, Marcelo A, Capece, Luciana, Crespo, Alejandro, Doctorovich, Fabio, Estrin, Dario A

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Fast Nitroxyl Trapping by Ferric Porphyrins von Bari, Sara E, Martí, Marcelo A, Amorebieta, Valentín T, Estrin, Darío A, Doctorovich, Fabio

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Transnitrosation of Nitrosothiols:  Characterization of an Elusive Intermediate von Perissinotti, Laura L, Turjanski, Adrián G, Estrin, Darío A, Doctorovich, Fabio

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Structure and spin-state energetics of an iron porphyrin model: An assessment of theoretical methods von Scherlis, Damián A., Estrin, Darío A.

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Scavenging of NO by Melatonin von Turjanski, Adrián G, Leonik, Fedra, Estrin, Darío A, Rosenstein, Ruth E, Doctorovich, Fabio

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NMR and molecular dynamics studies of the interaction of melatonin with calmodulin von Turjanski, Adrián G., Estrin, Darío A., Rosenstein, Ruth E., McCormick, John E., Martin, Stephen R., Pastore, Annalisa, Biekofsky, Rodolfo R., Martorana, Vincenzo

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QM−MM Study of Nitrite Reduction by Nitrite Reductase of Pseudomonas aeruginosa von Martí, Marcelo A, Crespo, Alejandro, Bari, Sara E, Doctorovich, Fabio A, Estrin, Darío A

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Mechanisms of NO Release by N 1-Nitrosomelatonin:  Nucleophilic Attack versus Reducing Pathways von De Biase, Pablo M, Turjanski, Adrián G, Estrin, Darío A, Doctorovich, Fabio

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Solvent-induced symmetry breaking of nitrate ion in aqueous clusters: A quantum-classical simulation study von González Lebrero, Mariano C., Bikiel, Damián E., Elola, M. Dolores, Estrin, Darı́o A., Roitberg, Adrian E.

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Electronic spectra of indolyl radicals: a time-dependent DFT study von Crespo, Alejandro, Turjanski, Adrián G, Estrin, Darı́o A

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Hydrogen Bonding and O 2 Affinity of Hemoglobins von Scherlis, Damián A., Estrin, Darío A.

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Solvation and Structure of LiAlH4 in Ethereal Solvents von Bikiel, Damián E, Di Salvo, Florencia, González Lebrero, Mariano C, Doctorovich, Fabio, Estrin, Darío A

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Two distinct heme distal site states define Cerebratulus lacteus mini-hemoglobin oxygen affinity von Martí, Marcelo A., Bikiel, Damían E., Crespo, Alejandro, Nardini, Marco, Bolognesi, Martino, Estrin, Dario A.

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