Multiscale Modeling of Thiol Overoxidation in Peroxiredoxins by Hydrogen Peroxide von Semelak, J. A, Battistini, F, Radi, R, Trujillo, M, Zeida, A, Estrin, D. A

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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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Electron transfer pathways from quantum dynamics simulations von Pedron, F. N., Issoglio, F., Estrin, D. A., Scherlis, D. A.

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Short-range and long-range solvent effects on charge-transfer-to-solvent transitions of I − and K + I − contact ion pair dissolved in supercritical ammonia von Sciaini, G., Fernández-Prini, R., Estrin, D. A., Marceca, E.

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High pressure reveals structural determinants for globin hexacoordination: Neuroglobin and myoglobin cases von Capece, L., Marti, M. A., Bidon-Chanal, A., Nadra, A., Luque, F. J., Estrin, D. A.

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Structural Plasticity in Globins: Role of Protein Dynamics in Defining Ligand Migration Pathways von Estarellas, C, Capece, L, Seira, C, Bidon-Chanal, A, Estrin, D A, Luque, F J

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Reactions of Melatonin and Related Indoles with Free Radicals:  A Computational Study von Turjanski, Adrián G, Rosenstein, Ruth E, Estrin, Darío A

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Theoretical Investigation on the Electronic Structure of Pentacyano(L)ferrate(II) Complexes with NO+, NO, and NO- Ligands. Redox Interconversion, Protonation, and Cyanide-Releasing... von González Lebrero, Mariano C, Scherlis, Damián A, Estiú, Guillermina L, Olabe, José A, Estrin, Darío A

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Small Clusters of Water Molecules Using Density Functional Theory von Estrin, D. A, Paglieri, L, Corongiu, G, Clementi, E

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Concertedness and solvent effects in multiple proton transfer reactions: The formic acid dimer in solution von Kohanoff, J., Koval, S., Estrin, D. A., Laria, D., Abashkin, Y.

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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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Nitrosation of melatonin by nitric oxide: a computational study von Turjanski, Adrián G., Sáenz, Daniel A., Doctorovich, Fabio, Estrin, Darío A., Rosenstein, Ruth E.

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Substrate stereo-specificity in tryptophan dioxygenase and indoleamine 2,3-dioxygenase von Capece, Luciana, Arrar, Mehrnoosh, Roitberg, Adrian E., Yeh, Syun-Ru, Marti, Marcelo A., Estrin, Dario A.

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Nitric Oxide Binding to Ferric Cytochrome P450:  A Computational Study von Scherlis, Damián A, Cymeryng, Cora B, Estrin, Darío A

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Modeling heme proteins using atomistic simulations von BIKIEL, Damian E, BOECHI, Leonardo, SCHERLIS, Damian A, ESTRIN, Dario A, CAPECE, Luciana, CRESPO, Alejandro, DE BIASE, Pablo M, DI LELLA, Santiago, GONZALEZ LEBRERO, Mariano C, MARTI, Marcelo A, NADRA, Alejandro D, PERISSINOTTI, Laura L

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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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