Coarse-grained/molecular mechanics of the TAS2R38 bitter taste receptor: experimentally-validated detailed structural prediction of agonist binding
Marchiori, Alessandro, Capece, Luciana, Giorgetti, Alejandro, Gasparini, Paolo, Behrens, Maik, Carloni, Paolo, Meyerhof, Wolfgang
Published in PloS one (31.05.2013)
Published in PloS one (31.05.2013)
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Class III Peroxidases PRX01, PRX44, and PRX73 Control Root Hair Growth in Arabidopsis thaliana
Marzol, Eliana, Borassi, Cecilia, Carignani Sardoy, Mariana, Ranocha, Philippe, Aptekmann, Ariel A, Bringas, Mauro, Pennington, Janice, Paez-Valencia, Julio, Martínez Pacheco, Javier, 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 A, Dunand, Christophe, Capece, Luciana, Nadra, Alejandro D, Held, Michael, Otegui, Marisa S, Estevez, José M
Published in International journal of molecular sciences (11.05.2022)
Published in International journal of molecular sciences (11.05.2022)
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Evidence for a ferryl intermediate in a heme-based dioxygenase
Lewis-Ballester, Ariel, Batabyal, Dipanwita, Egawa, Tsuyoshi, Lu, Changyuan, Lin, Yu, Marti, Marcelo A, Capece, Luciana, Estrin, Dario A, Yeh, Syun-Ru
Published in Proceedings of the National Academy of Sciences - PNAS (13.10.2009)
Published in Proceedings of the National Academy of Sciences - PNAS (13.10.2009)
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Molecular Basis for the Substrate Stereoselectivity in Tryptophan Dioxygenase
Capece, Luciana, Lewis-Ballester, Ariel, Marti, Marcelo A, Estrin, Dario A, Yeh, Syun-Ru
Published in Biochemistry (Easton) (20.12.2011)
Published in Biochemistry (Easton) (20.12.2011)
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Journal Article
Heme-Thiolate Perturbation in Cystathionine β‑Synthase by Mercury Compounds
Benchoam, Dayana, Cuevasanta, Ernesto, Julió Plana, Laia, Capece, Luciana, Banerjee, Ruma, Alvarez, Beatriz
Published in ACS omega (26.01.2021)
Published in ACS omega (26.01.2021)
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Journal Article
first step of the dioxygenation reaction carried out by tryptophan dioxygenase and indoleamine 2,3-dioxygenase as revealed by quantum mechanical/molecular mechanical studies
Capece, Luciana, Lewis-Ballester, Ariel, Batabyal, Dipanwita, Di Russo, Natali, Yeh, Syun-Ru, Estrin, Dario A, Marti, Marcelo A
Published in Journal of biological inorganic chemistry (01.08.2010)
Published in Journal of biological inorganic chemistry (01.08.2010)
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Best Practices on QM/MM Simulations of Biological Systems
Clemente, Camila M., Capece, Luciana, Martí, Marcelo A.
Published in Journal of chemical information and modeling (08.05.2023)
Published in Journal of chemical information and modeling (08.05.2023)
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Journal Article
Filling the Gaps to Solve the Extensin Puzzle
Marzol, Eliana, Borassi, Cecilia, Bringas, Mauro, Sede, Ana, Rodríguez Garcia, Diana Rosa, Capece, Luciana, Estevez, Jose M.
Published in Molecular plant (07.05.2018)
Published in Molecular plant (07.05.2018)
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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 RNA
Musiani, Francesco, Rossetti, Giulia, Capece, Luciana, Gerger, Thomas Martin, Micheletti, Cristian, Varani, Gabriele, Carloni, Paolo
Published in Journal of the American Chemical Society (05.11.2014)
Published in Journal of the American Chemical Society (05.11.2014)
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Journal Article
Relationship between activity and stability: Design and characterization of stable variants of human frataxin
Castro, Ignacio Hugo, Bringas, Mauro, Doni, Davide, Noguera, Martin Ezequiel, Capece, Luciana, Aran, Martín, Blaustein, Matías, Costantini, Paola, Santos, Javier
Published in Archives of biochemistry and biophysics (30.09.2020)
Published in Archives of biochemistry and biophysics (30.09.2020)
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Cover Feature: Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations (ChemPhysChem 19/2019)
Bringas, Mauro, Lombardi, Leandro E., Luque, F. Javier, Estrin, Darío A., Capece, Luciana
Published in Chemphyschem (02.10.2019)
Published in Chemphyschem (02.10.2019)
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Conformational stability, dynamics and function of human frataxin: Tryptophan side chain interplay
Espeche, Lucía D., Sewell, Karl Ellioth, Castro, Ignacio H., Capece, Luciana, Pignataro, María Florencia, Dain, Liliana, Santos, Javier
Published in Archives of biochemistry and biophysics (15.01.2022)
Published in Archives of biochemistry and biophysics (15.01.2022)
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