Mariano C. González Lebrero

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

Matías Nitsche, Manuel Ferreria, Esteban Mocskos et al. · Journal of Chemical Theory and Computation · 2014 · 81 citations

Engineering, Material Simulation, Hybrid Simulation Tools +22

Molecular Basis of the Mechanism of Thiol Oxidation by Hydrogen Peroxide in Aqueous Solution: Challenging the S_N2 Paradigm

Ari Zeida, Ryan Babbush, Mariano C. González Lebrero et al. · Chemical Research in Toxicology · 2012 · 73 citations · Full text

Model Methanethiolate System, Molecular Biology, Computational Chemistry +19

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

Ana M. Villamil Giraldo, Máximo López Medus, Mariano C. González Lebrero et al. · Journal of Biological Chemistry · 2009 · 54 citations · Full text

Short hydrogen bonds enhance nonaromatic protein-related fluorescence

Amberley D. Stephens, Muhammad Nawaz Qaisrani, Michael T. Ruggiero et al. · Proceedings of the National Academy of Sciences · 2021 · 49 citations · Full text

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

Ari Zeida, Aníbal M. Reyes, Mariano C. González Lebrero et al. · Chemical Communications · 2014 · 48 citations · Full text