Iñaki Tuñón
Universidad de Valencia
H-index: 52
Europe-Spain
Top articles of Iñaki Tuñón
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
emle-engine: a flexible electrostatic machine learning embedding package for multiscale molecular dynamics simulations | Kirill Zinovjev Lester Hedges Rubén Montagud Andreu Christopher Woods Iñaki Tuñón | 2024/2/27 | |
A Computational Comparison Between Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS-CoV-2 Main Protease. Implications for Resistance Mechanisms | Johanna Schillings Carlos A Ramos-Guzmán J Javier Ruiz-Pernía Iñaki Tuñón | 2024/1/17 | |
HISTORICAL OUTLINE OF EARLY ATTEMPTS IN EXPLAINING SOLVENT EFFECTS | ESTANISLAO SILLA ARTURO ARNAU IÑAKI TUÑÓN | 2024/1/1 | |
Activation and friction in enzymatic loop opening and closing dynamics | Nature Communications | Kirill Zinovjev Paul Guénon Carlos A Ramos-Guzmán J Javier Ruiz-Pernía Damien Laage | 2024/3/20 |
The competing reaction mechanisms of peptide bond formation in water revealed by deep potential molecular dynamics and path sampling | Rolf David Iñaki Tuñón Damien Laage | 2024/3/19 | |
Electrostatics as a Guiding Principle in Understanding and Designing Enzymes | J Javier Ruiz-Pernía Katarzyna Świderek Joan Bertran Vicent Moliner Iñaki Tuñón | 2024/2/27 | |
Elucidation of the Active Form and Reaction Mechanism in Human Asparaginase Type III Using Multiscale Simulations | Journal of Chemical Information and Modeling | Milorad Andjelkovic Kirill Zinovjev Carlos Alberto Ramos-Guzmán Jose Javier Ruiz-Pernía Iñaki Tuñón | 2023/8/28 |
Insights into the Enhancement of the Poly (ethylene terephthalate) Degradation by FAST-PETase from Computational Modeling | Journal of the American Chemical Society | Rafael García-Meseguer Enrique Ortí Iñaki Tuñón J Javier Ruiz-Pernía Juan Aragó | 2023/8/16 |
Loop opening and closing dynamics in enzymes: activated or friction-limited? The case of protein tyrosine phosphatases | Kirill Zinovjev Paul Guénon Carlos A Ramos-Guzmán J Javier Ruiz-Pernía Damien Laage | 2023/7/3 | |
Conformational Changes and ATP Hydrolysis in Zika Helicase: The Molecular Basis of a Biomolecular Motor Unveiled by Multiscale Simulations | Journal of the American Chemical Society | Adrián García-Martínez Kirill Zinovjev José Javier Ruiz-Pernía Iñaki Tuñón | 2023/11/3 |
Unveiling the Mechanistic Singularities of Caspases: A Computational Analysis of the Reaction Mechanism in Human Caspase-1 | ACS catalysis | Carlos A Ramos-Guzmán J Javier Ruiz-Pernía Kirill Zinovjev Iñaki Tuñón | 2023/3/15 |
The impact of SARS-CoV-2 3CL protease mutations on nirmatrelvir inhibitory efficiency. Computational insights into potential resistance mechanisms | Chemical science | Carlos A Ramos-Guzmán Milorad Andjelkovic Kirill Zinovjev J Javier Ruiz-Pernía Iñaki Tuñón | 2023 |
Insights into the structural and energetic descriptions of Ubiquitin Specific Protease 7 (USP7) catalytic mechanisms by hybrid QM/MM simulations. | ChemCatChem | José Luis Velázquez‐Libera Julio Caballero Jans Alzate‐Morales J Javier Ruiz‐Pernía Iñaki Tuñón | 2023/9/8 |
Unraveling the role of the tyrosine tetrad from the binding site of the epigenetic writer MLL3 in the catalytic mechanism and methylation multiplicity | International Journal of Molecular Sciences | Kevin Blanco-Esperguez Iñaki Tuñón Johannes Kästner Fernando Mendizábal Sebastián Miranda-Rojas | 2022/9/7 |
Spatial and temporal resolution of the oxygen-independent photoinduced DNA interstrand cross-linking by a nitroimidazole derivative | Journal of Chemical Information and Modeling | Abdelazim MA Abdelgawwad Antonio Monari Iñaki Tuñón Antonio Francés-Monerris | 2022/6/30 |
Exploring the Role of Divalent Cations in the Hammerhead Ribozyme Mechanism with Molecular Simulations | Julie Puyo-Fourtine Marie Juillé Jérôme Hénin Carine Clavaguéra Iñaki Tuñon | 2022/6/25 | |
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 | Carlos A Ramos-Guzmán José Luis Velázquez-Libera J Javier Ruiz-Pernía Iñaki Tuñón | 2022/5/13 |
Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism | Topics in Catalysis | Natalia Serrano-Aparicio Katarzyna Świderek Iñaki Tuñón Vicent Moliner Joan Bertran | 2022/2 |
Mechanistic study of the biosynthesis of R-phenylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations | Archives of Biochemistry and Biophysics | Omar Alvarado Rafael García-Meseguer Jose Javier Ruiz-Pernía Iñaki Tuñon Eduardo J Delgado | 2021/4/15 |
Inhibition mechanism of SARS‐CoV‐2 main protease with ketone‐based inhibitors unveiled by multiscale simulations: insights for improved designs | Angewandte Chemie International Edition | Carlos A Ramos‐Guzmán J Javier Ruiz‐Pernía Iñaki Tuñón | 2021/12/1 |
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