Mariano C. González Lebrero

University of Buenos Aires

20H指数

49论文数

1.2K被引数

收录论文 21

发表时间

Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-03-01

PREAI

Semelak, Jonathan A.; Pickering, Ignacio; Huddleston, Kate; Olmos, Justo; Grassano, Juan Santiago; Clemente, Camila Mara; Drusin, Salvador I.; Marti, Marcelo; Lebrero, Mariano Camilo Gonzalez; Roitberg, Adrian E.; Estrin, Dario A.

Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach 混合机器学习/经典电位 (ML/MM) 方法中嵌入方案的评估

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2024-05-06

PREAI

Grassano, Juan S.; Pickering, Ignacio; Roitberg, Adrian E.; Gonzalez Lebrero, Mariano C.; Estrin, Dario A.; Semelak, Jonathan A.

The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter

NATURE COMMUNICATIONS

IF15.7

2023-11-13

OAAI

Miron, Gonzalo Diaz; Semelak, Jonathan A.; Grisanti, Luca; Rodriguez, Alex; Conti, Irene; Stella, Martina; Velusamy, Jayaramakrishnan; Seriani, Nicola; Doslic, Nadja; Rivalta, Ivan; Garavelli, Marco; Estrin, Dario A.; Schierle, Gabriele S. Kaminski; Lebrero, Mariano C. Gonzalez; Hassanali, Ali; Morzan, Uriel N.

Remodelling the surface of thioredoxin from Escherichia coli by grafting an iron-binding site from the CyaY protein family

DALTON TRANSACTIONS

IF3.3

2022-01-01

PREAI

Vazquez, Diego S.; Agudelo, William A.; Ferrer-Sueta, Gerardo; Giraudo, Laura; Lebrero, Mariano C. Gonzalez C.; Aran, Martin; Santos, Javier

Short hydrogen bonds enhance nonaromatic protein-related fluorescence

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2021-05-17

OAAI

Stephens, Amberley D.; Qaisrani, Muhammad Nawaz; Ruggiero, Michael T.; Miron, Gonzalo Diaz; Morzan, Uriel N.; Lebrero, Mariano C. Gonzalez; 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; Schierle, Gabriele S. Kaminski

Transport and Spectroscopy in Conjugated Molecules: Two Properties and a Single Rationale

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2020-04-07

PREAI

Ramirez, Francisco F.; Bustamante, Carlos M.; Gonzalez Lebrero, Mariano C.; Scherlis, Damian A.

Reaction Path Analysis from Potential Energy Contributions Using Forces: An Accessible Estimator of Reaction Coordinate Adequacy

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2020-01-30

PREAI

Foglia, Nicolas O.; Gonzalez Lebrero, Mariano C.; Biekofsky, Rodolfo R.; Estrin, Dario A.

Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code 使用LIO代码从QM/MM分子动力学模拟中探索化学反应性和光谱

FRONTIERS IN CHEMISTRY

IF4.2

2018-03-21

OAAI

Marcolongo, Juan P.; Zeida, Ari; Semelak, Jonathan A.; Foglia, Nicolas O.; Morzan, Uriel N.; Estrin, Dario A.; Gonzalez Lebrero, Mariano C.; Scherlis, Damian A.

Role of Core Electrons in Quantum Dynamics Using TDDFT

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2016-12-13

OAAI

Foglia, Nicolas O.; Morzan, Uriel N.; Estrin, Dario A.; Scherlis, Damian A.; Gonzalez Lebrero, Mariano C.

Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2014-04-25

OAAI

Morzan, Uriel N.; Ramirez, Francisco F.; Belen Oviedo, M.; Sanchez, Cristian G.; Scherlis, Damian A.; Gonzalez Lebrero, Mariano C.

GPU Accelerated Implementation of Density Functional Theory for Hybrid QM/MM Simulations

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2014-02-27

OAAI

Nitsche, Matias A.; Ferreria, Manuel; Mocskos, Esteban E.; Gonzalez Lebrero, Mariano C.

The extraordinary catalytic ability of peroxiredoxins: a combined experimental and QM/MM study on the fast thiol oxidation step

CHEMICAL COMMUNICATIONS

IF4.2

2014-01-01

OAAI

Zeida, Ari; Reyes, Anibal M.; Lebrero, Mariano C. G.; Radi, Rafael; Trujillo, Madia; Estrin, Dario A.

Mechanism of cysteine oxidation by peroxynitrite: An integrated experimental and theoretical study

ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

IF3

2013-11-01

OAAI

Zeida, Ari; Gonzalez Lebrero, Mariano C.; Radi, Rafael; Trujillo, Madia; Estrin, Dario A.

Molecular Basis of the Mechanism of Thiol Oxidation by Hydrogen Peroxide in Aqueous Solution: Challenging the SN2 Paradigm

CHEMICAL RESEARCH IN TOXICOLOGY

IF3.8

2012-02-16

OAAI

Zeida, An; Babbush, Ryan; Gonzalez Lebrero, Mariano C.; Trujillo, Madia; Radi, Rafael; Estrin, Dario A.

Gain of local structure in an amphipathic peptide does not require a specific tertiary framework

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

IF2.8

2010-08-16

PREAI

Roman, Ernesto A.; Rosi, Pablo; Gonzalez Lebrero, Mariano C.; Wuilloud, Rodolfo; Gonzalez Flecha, F. Luis; Delfino, Jose M.; Santos, Javier

The Structure of Calreticulin C-terminal Domain Is Modulated by Physiological Variations of Calcium Concentration

JOURNAL OF BIOLOGICAL CHEMISTRY

IF3.9

2010-02-01

OAAI

Villamil Giraldo, Ana Maria; Lopez Medus, Maximo; Gonzalez Lebrero, Mariano; Pagano, Rodrigo S.; Labriola, Carlos A.; Landolfo, Lucas; Delfino, Jose M.; Parodi, Armando J.; Caramelo, Julio J.

Bond or cage effect: How nitrophorins transport and release nitric oxide

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2008-01-12

OAAI

Mart, Marcelo A.; Lebrero, Mariano C. Gonzalez; Roitberg, Adrian E.; Estrin, Dario A.

QM-MM investigation of the reaction of peroxynitrite with carbon dioxide in water

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2007-06-07

OAAI

Gonzalez Lebrero, Mariano C.; Estrin, Dario A.