INVESTIGADORES
GONZALEZ LEBRERO Mariano Camilo
artículos
VAZQUEZ, DIEGO S.; AGUDELO, WILLIAM A.; FERRER-SUETA, GERARDO; GIRAUDO, LAURA; GONZÁLEZ LEBRERO, MARIANO C.; ARAN, MARTÍN; SANTOS, JAVIER
Remodelling the surface of thioredoxin from Escherichia coli by grafting an iron-binding site from the CyaY protein family
DALTON TRANSACTIONS; Año: 2022 vol. 51 p. 17587 - 17601
MORZAN, URIEL N.; DÍAZ MIRÓN, GONZALO; GRISANTI, LUCA; GONZÁLEZ LEBRERO, MARIANO C.; KAMINSKI SCHIERLE, GABRIELE S.; HASSANALI, ALI
Non-Aromatic Fluorescence in Biological Matter: The Exception or the Rule?
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Año: 2022 vol. 126 p. 7203 - 7211
MIRÓN, GONZALO DÍAZ; ESTRIN, DARÍO A.; BARI, SARA ELIZABETH; GONZÁLEZ LEBRERO, MARIANO CAMILO
TD-DFT modeling of electronic spectra of biliverdins in different environments
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2022 vol. 122
STEPHENS, AMBERLEY D.; QAISRANI, MUHAMMAD NAWAZ; RUGGIERO, MICHAEL T.; DÍAZ MIRÓN, GONZALO; MORZAN, URIEL N.; GONZÁLEZ LEBRERO, MARIANO C.; JONES, SAUL T. E.; POLI, EMILIANO; BOND, ANDREW D.; WOODHAMS, PHILIPPA J.; KLEIST, ELYSE M.; GRISANTI, LUCA; GEBAUER, RALPH; ZEITLER, J. AXEL; CREDGINGTON, DAN; HASSANALI, ALI; KAMINSKI SCHIERLE, GABRIELE S.
Short hydrogen bonds enhance nonaromatic protein-related fluorescence
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA; Año: 2021 vol. 118
BUSTAMANTE, CARLOS M.; GADEA, ESTEBAN D.; HORSFIELD, ANDREW; TODOROV, TCHAVDAR N.; GONZÁLEZ LEBRERO, MARIANO C.; SCHERLIS, DAMIÁN A.
Dissipative Equation of Motion for Electromagnetic Radiation in Quantum Dynamics
PHYSICAL REVIEW LETTERS; Lugar: New York; Año: 2021 vol. 126
DÍAZ MIRÓN, GONZALO; GONZÁLEZ LEBRERO, MARIANO C.
Fluorescence Quantum Yields in Complex Environments from QM-MM TDDFT Simulations: The Case of Indole in Different Solvents
JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2020
FOGLIA, NICOLÁS O.; GONZÁLEZ LEBRERO, MARIANO C.; BIEKOFSKY, RODOLFO R.; ESTRIN, DARÍO A.
Reaction Path Analysis from Potential Energy Contributions Using Forces: An Accessible Estimator of Reaction Coordinate Adequacy
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2020 vol. 16 p. 1618 - 1629
RAMIREZ, FRANCISCO F.; BUSTAMENTE, CARLOS M.; GONZÁLEZ LEBRERO, MARIANO C.; SCHERLIS, DAMIÁN A.
Transport and Spectroscopy in Conjugated Molecules: Two Properties and a Single Rationale
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Año: 2020 vol. 16 p. 2930 - 2940
MORZAN, URIEL N.; ALONSO DE ARMIÑO, DIEGO J.; FOGLIA, NICOLÁS O.; RAMÍREZ, FRANCISCO; GONZÁLEZ LEBRERO, MARIANO C.; SCHERLIS, DAMIÁN A.; ESTRIN, DARÍO A.
Spectroscopy in Complex Environments from QM–MM Simulations
CHEMICAL REVIEWS.; Año: 2018 vol. 118 p. 4071 - 4113
MARCOLONGO, JUAN P.; ZEIDA, ARI; SEMELAK, JONATHAN A.; FOGLIA, NICOLÁS O.; MORZAN, URIEL N.; ESTRIN, DARIO A.; GONZÁLEZ LEBRERO, MARIANO C.; SCHERLIS, DAMIÁN A.
Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code
Frontiers in Chemistry; Año: 2018 vol. 6
RAMÍREZ, FRANCISCO; DÍAZ MIRÓN, GONZALO; GONZÁLEZ LEBRERO, MARIANO C.; SCHERLIS, DAMIAN A.
QM–MM Ehrenfest dynamics from first principles: photodissociation of diazirine in aqueous solution
THEORETICAL CHEMISTRY ACCOUNTS; Año: 2018 vol. 137
NICOLÁS O. FOGLIA; MORZAN, URIEL; DARIO ESTRIN; DAMIAN A. SCHERLIS; GONZALEZ LEBRERO, MARIANO CAMILO
Role of Core Electrons in Quantum Dynamics Using TDDFT
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2017 vol. 13 p. 77 - 85
MORZAN, URIEL; RAMIREZ, FRANCISCO F.; GONZALEZ LEBRERO, MARIANO CAMILO; DAMIAN A. SCHERLIS
Electron transport in real time from first-principles
JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2017 vol. 146
BLANCO CAPURRO, JUAN I.; HOPKINS, CHAD W.; PIERDOMINICI SOTTILE, GUSTAVO; GONZÁLEZ LEBRERO, MARIANO C.; ROITBERG, ADRIAN E.; MARTI, MARCELO A.
Theoretical Insights into the Reaction and Inhibition Mechanism of Metal-Independent Retaining Glycosyltransferase Responsible for Mycothiol Biosynthesis
JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Año: 2017 vol. 121 p. 471 - 478
DIEGO S. VAZQUEZ; AGUDELO, WILLIAM A.; ANGEL YONE; NORA VIZIOLI; MARTIN, ARÁN; GONZÁLEZ FLECHA, F. LUIS; GONZALEZ LEBRERO MC; SANTOS, JAVIER
A helix-coil transition induced by the metal ion interaction with a grafted iron-binding site of the CyaY protein family.
DALTON TRANSACTIONS; Lugar: CAMBRIDGE; Año: 2015 p. 2370 - 2379
NITSCHE, MATÍAS; FERRERIA, MANUEL ; MOCSKOS, ESTEBAN E.; GONZALEZ LEBRERO, MARIANO CAMILO
GPU Accelerated Implementation of Density Functional Theory for Hybrid QM/MM Simulations
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2014 p. 1 - 1
MORZAN, URIEL; RAMIREZ, FRANCISCO F.; OVIEDO, M. B.; SÁNCHES, CRISTIÁN G.; DAMIAN A. SCHERLIS; GONZALEZ LEBRERO, MARIANO CAMILO
Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework
JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2014 vol. 140 p. 1 - 2
ZEIDA, ARI; REYES, AM; GONZALEZ LEBRERO, MARIANO CAMILO; RAFAEL RADI; TRUJILLO, MADIA; DARÍO A. ESTRIN
The Extraordinary Catalytic Ability of Peroxiredoxins: a Combined Experimental and QM/MM Study on the Fast Thiol Oxidation Step.
CHEMICAL COMMUNICATIONS; Lugar: CAMBRIDGE; Año: 2014 vol. 50 p. 10070 - 10073
ZEIDA, ARI; GONZALEZ LEBRERO, MARIANO CAMILO; RAFAEL RADI; TRUJILLO, MADIA; DARÍO A. ESTRIN
Mechanism of cysteine oxidation by peroxynitrite: An integrated experimental and theoretical study
ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS; Lugar: Amsterdam; Año: 2013 vol. 539 p. 81 - 86
ZEIDA, ARI; BABBUSH, RYAN ; GONZALEZ LEBRERO, MARIANO CAMILO; TRUJILLO, MADIA ; RAFAEL RADI ; DARIO ESTRIN
Molecular basis of the mechanism of thiol oxidation by hydrogen peroxide in aqueous solution: challenging the SN2 paradigm
CHEMICAL RESEARCH IN TOXICOLOGY (WASHINGTON); Lugar: Washington; Año: 2012 vol. 25 p. 741 - 746
VILLAMIL GIRALDO AM; LOPEZ MEDUS M; GONZALEZ LEBRERO MC; PAGANO RS; LABRIOLA CA; LANDOLFO L; DELFINO JM; PARODI AJ; CARAMELO JJ
The structure of calreticulin C-terminal domain is modulated by physiological variations of calcium concentration.
JOURNAL OF BIOLOGICAL CHEMISTRY; Año: 2010 vol. 285 p. 4544 - 4553
ROMAN, ERNESTO A. ; ROSI, PABLO; MARIANO C. GONZÁLEZ LEBRERO; WUILLOUD, RODOLFO; GONZÁLEZ FLECHA, F. LUIS; DELFINO JM; SANTOS, JAVIER
Gain of local structure in an amphipathic peptide does not require a specific tertiary framework
PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2010 p. 2757 - 2768
CARLOS M.A. GUARDIA; MARIANO C. GONZÁLEZ LEBRERO; SARA E. BARI; DARÍO A. ESTRIN
QM–MM investigation of the reaction products between nitroxyl and O2 in aqueous solution
CHEMICAL PHYSICS LETTERS; Año: 2008 vol. 463 p. 112 - 116
MARCELO A. MARTÍ; MARIANO C. GONZÁLEZ LEBRERO; ADRIÁN E. ROITBERG; DARIO A. ESTRIN
Bond or Cage Effect: How Nitrophorins Transport and Release Nitric Oxide
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Año: 2008 p. 1611 - 1618
MARIANO C. GONZÁLEZ LEBRERO AND DARÍO A. ESTRIN
QM-MM Investigation of the Reaction of Peroxynitrite with Carbon Dioxide in Water
JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Año: 2007 p. 1405 - 1411
DAMIAN E. BIKIEL, LEONARDO BOECHI, LUCIANA CAPECE, ALEJANDRO CRESPO, PABLO M. DE BIASE, SANTIAGO DI LELLA, MARIANO C. GONZALEZ LEBRERO, MARCELO A. MARTÍ, ALEJANDRO D. NADRA, LAURA L. PERISSINOTTI, DAMIAN A. SCHERLISA AND DARÍO A. ESTRIN
Modeling heme proteins using atomistic simulations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2006 p. 5611 - 5628
DAMIÁN E. BIKIEL; FLORENCIA DI SALVO; MARIANO C. GONZÁLEZ LEBRERO; FAVIO DOCTOROBICH; DARÍO A. ESTRIN
Solvation and Structure of LiAlH4 in Ethereal Solvents
INORGANIC CHEMISTRY; Año: 2005 p. 5286 - 5292
MARIANO C. GONZÁLEZ LEBRERO; LAURA L. PERISSINOTTI; DARÍO A. ESTRIN
Solvent Effects on Peroxynitrite Structure and Properties from QM/MM Simulations
JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2005 p. 9598 - 9604
MARIANO C. GONZÁLEZ LEBRERO; DAMIÁN E. BIKIEL; M. DOLORES ELOLA; DARÍO A. ESTRIN
Solvent-induced symmetry breaking of nitrate ion in aqueous clusters: A quantum-classical simulation study
JOURNAL OF CHEMICAL PHYSICS; Año: 2002 p. 2718 - 2725
MARIANO C. GONZÁLEZ LEBRERO; DAMIAN A. SCHERLIS; GUILLERMINA L. ESTIU; JOSÉ A. OLAVE; DARÍO A. ESTRIN
Theoretical Investigation on the Electronic Structure of Pentacyano(L)ferrate(II) Complexes with NO+, NO, and NO- Ligands. Redox Interconversion, Protonation, and Cyanide-Releasing Reactions
INORGANIC CHEMISTRY; Año: 2001 p. 4127 - 4133
MARIANO C. GONZÁLEZ LEBRERO; ADRIAN G. TURJANSKI; JOSÉ A. OLAVE; DARÍO A. ESTRIN
Structure, solvation, and bonding in pentacyano(L)ferrate(II) ions (L=aliphatic amine): a density functional study
JOURNAL OF MOLECULAR MODELING - (Online); Año: 2001 p. 201 - 206
FAVIO DOCTOROBICH; NATALIA ESCOLA; CECILIA TRÁPANI; DARÍO A. ESTRIN; MARIANO C. GONZÁLEZ LEBRERO; ADRIÁN G. TURJANSKI
Stabilization of Aliphatic and Aromatic Diazonium Ions by Coordination: An Experimental and Theoretical Study
ORGANOMETALLICS; Año: 2000 p. 3810 - 3817