Coarse-grained/molecular mechanics of the TAS2R38 bitter taste receptor: experimentally-validated detailed structural prediction of agonist binding von Marchiori, Alessandro, Capece, Luciana, Giorgetti, Alejandro, Gasparini, Paolo, Behrens, Maik, Carloni, Paolo, Meyerhof, Wolfgang

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Hybrid molecular mechanics/coarse-grained simulations for structural prediction of G-protein coupled receptor/ligand complexes von Leguèbe, Michael, Nguyen, Chuong, Capece, Luciana, Hoang, Zung, Giorgetti, Alejandro, Carloni, Paolo

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Complete Reaction Mechanism of Indoleamine 2,3-Dioxygenase as Revealed by QM/MM Simulations von Capece, Luciana, Lewis-Ballester, Ariel, Yeh, Syun-Ru, Estrin, Dario A, Marti, Marcelo A

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Evidence for a ferryl intermediate in a heme-based dioxygenase von Lewis-Ballester, Ariel, Batabyal, Dipanwita, Egawa, Tsuyoshi, Lu, Changyuan, Lin, Yu, Marti, Marcelo A, Capece, Luciana, Estrin, Dario A, Yeh, Syun-Ru

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Molecular Basis for the Substrate Stereoselectivity in Tryptophan Dioxygenase von Capece, Luciana, Lewis-Ballester, Ariel, Marti, Marcelo A, Estrin, Dario A, Yeh, Syun-Ru

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Heme-Thiolate Perturbation in Cystathionine β‑Synthase by Mercury Compounds von Benchoam, Dayana, Cuevasanta, Ernesto, Julió Plana, Laia, Capece, Luciana, Banerjee, Ruma, Alvarez, Beatriz

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Best Practices on QM/MM Simulations of Biological Systems von Clemente, Camila M., Capece, Luciana, Martí, Marcelo A.

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Mechanism of Peroxynitrite Interaction with Ferric M. tuberculosis Nitrobindin: A Computational Study von Messias, Andresa, Capece, Luciana, De Simone, Giovanna, Coletta, Massimo, Ascenzi, Paolo, Estrin, Darío A.

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Molecular Dynamics Simulations Identify Time Scale of Conformational Changes Responsible for Conformational Selection in Molecular Recognition of HIV‑1 Transactivation Responsive R... von Musiani, Francesco, Rossetti, Giulia, Capece, Luciana, Gerger, Thomas Martin, Micheletti, Cristian, Varani, Gabriele, Carloni, Paolo

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Relationship between activity and stability: Design and characterization of stable variants of human frataxin von Castro, Ignacio Hugo, Bringas, Mauro, Doni, Davide, Noguera, Martin Ezequiel, Capece, Luciana, Aran, Martín, Blaustein, Matías, Costantini, Paola, Santos, Javier

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Electrostatics and the Control of Endogenous Heme Ligation by pH in a Hemoglobin von Martinez, Jaime E., Julió Plana, Laia, Schlessman, Jamie L., Estrin, Darío A., Capece, Luciana, Lecomte, Juliette T.

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Conformational stability, dynamics and function of human frataxin: Tryptophan side chain interplay von Espeche, Lucía D., Sewell, Karl Ellioth, Castro, Ignacio H., Capece, Luciana, Pignataro, María Florencia, Dain, Liliana, Santos, Javier

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Distal lysine (de)coordination in the algal hemoglobin THB1: A combined computer simulation and experimental study von Julió Plana, Laia, Martinez Grundman, Jaime E., Estrin, Darío A., Lecomte, Juliette T.J., Capece, Luciana

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Direct Cysteine Desulfurase Activity Determination by NMR and the Study of the Functional Role of Key Structural Elements of Human NFS1 von Sewell, Karl E., Gola, Gabriel F., Pignataro, María Florencia, Herrera, María Georgina, Noguera, Martín E., Olmos, Justo, Ramírez, Javier A., Capece, Luciana, Aran, Martín, Santos, Javier

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Computer Simulation of Chemical Reactivity of Heme Proteins von Estrin, Dario A., Capece, Luciana

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Control of distal lysine coordination in a monomeric hemoglobin: A role for heme peripheral interactions von Martinez Grundman, Jaime E., Julió Plana, Laia, Schlessman, Jamie L., Capece, Luciana, Estrin, Darío A., Lecomte, Juliette T.J.

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Structural Study of a Flexible Active Site Loop in Human Indoleamine 2,3-Dioxygenase and Its Functional Implications von Álvarez, Lucía, Lewis-Ballester, Ariel, Roitberg, Adrián, Estrin, Darío A, Yeh, Syun-Ru, Marti, Marcelo A, Capece, Luciana

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Class III peroxidases PRX01, PRX44, and PRX73 potentially target extensins during root hair growth in Arabidopsis thaliana von Marzol, Eliana, Borassi, Cecilia, Sardoy, Mariana Carignani, Ranocha, Philippe, Aptekman, Ariel A, Bringas, Mauro, Pennington, Janice, Paez-Valencia, Julio, Pacheco, Javier Martínez, Rodríguez-Garcia, Diana R, Rondón Guerrero, Yossmayer del Carmen, Peralta, Juan Manuel, Fleming, Margaret, Mishler-Elmore, John W, Mangano, Silvina, Blanco-Herrera, Francisca, Bedinger, Patricia, Dunand, Christophe, Capece, Luciana, Nadra, Alejandro D, Held, Michael, Otegui, Marisa S, Estevez, José M

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Dynamical Characterization of the Heme NO Oxygen Binding (HNOX) Domain. Insight into Soluble Guanylate Cyclase Allosteric Transition von Capece, Luciana, Estrin, Dario A, Marti, Marcelo A

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MD simulations identify time scale of conformational changes responsible for conformational selection in molecular recognition of HIV-1 TAR RNA von Musiani, Francesco, Rossetti, Giulia, Capece, Luciana, Gerger, Thomas Martin, Micheletti, Cristian, Varani, Gabriele, Carloni, Paolo

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