IGNACIO NILO
TUÑON GARCIA DE VICUÑA
CATEDRÁTICO/A DE UNIVERSIDAD
Universidad de Talca
Talca, ChilePublicaciones en colaboración con investigadores/as de Universidad de Talca (7)
2023
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Insights into the Structural and Energetic Descriptions of Ubiquitin Specific Protease 7 (USP7) Catalytic Mechanisms by Hybrid QM/MM Simulations.
ChemCatChem, Vol. 15, Núm. 17
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Understanding the Interactions of Ubiquitin-Specific Protease 7 with Its Substrates through Molecular Dynamics Simulations: Insights into the Role of Its C-Terminal Domains in Substrate Recognition
Journal of Chemical Information and Modeling
2022
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Testing Affordable Strategies for the Computational Study of Reactivity in Cysteine Proteases: The Case of SARS-CoV-2 3CL Protease Inhibition
Journal of Chemical Theory and Computation
2021
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How a Second Mg2+Ion Affects the Phosphoryl-Transfer Mechanism in a Protein Kinase: A Computational Study
ACS Catalysis, Vol. 11, Núm. 1, pp. 169-183
2020
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On the Nature of the Enzyme-Substrate Complex and the Reaction Mechanism in Human Arginase I. A Combined Molecular Dynamics and QM/MM Study
ACS Catalysis, Vol. 10, Núm. 15, pp. 8321-8333
2019
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Mechanistic insights into the phosphoryl transfer reaction in cyclin-dependent kinase 2: A QM/MM study
PLoS ONE, Vol. 14, Núm. 9
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Studying the phosphoryl transfer mechanism of the: E. coli phosphofructokinase-2: From X-ray structure to quantum mechanics/molecular mechanics simulations
Chemical Science, Vol. 10, Núm. 10, pp. 2882-2892