Iñaki Tuñón
Universidad de Valencia
H-index: 52
Europe-Spain
Top articles of Iñaki Tuñón
Activation and friction in enzymatic loop opening and closing dynamics
Nature Communications
2024/3/20
The competing reaction mechanisms of peptide bond formation in water revealed by deep potential molecular dynamics and path sampling
2024/3/19
Iñaki Tuñón
H-Index: 24
Damien Laage
H-Index: 29
Electrostatics as a Guiding Principle in Understanding and Designing Enzymes
2024/2/27
Vicent Moliner
H-Index: 22
Iñaki Tuñón
H-Index: 24
emle-engine: a flexible electrostatic machine learning embedding package for multiscale molecular dynamics simulations
2024/2/27
Kirill Zinovjev
H-Index: 10
Lester Hedges
H-Index: 13
Christopher Woods
H-Index: 15
Iñaki Tuñón
H-Index: 24
A Computational Comparison Between Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS-CoV-2 Main Protease. Implications for Resistance Mechanisms
2024/1/17
Iñaki Tuñón
H-Index: 24
HISTORICAL OUTLINE OF EARLY ATTEMPTS IN EXPLAINING SOLVENT EFFECTS
2024/1/1
Iñaki Tuñón
H-Index: 24
Loop opening and closing dynamics in enzymes: activated or friction-limited? The case of protein tyrosine phosphatases
2023/7/3
Unveiling the Mechanistic Singularities of Caspases: A Computational Analysis of the Reaction Mechanism in Human Caspase-1
ACS catalysis
2023/3/15
Kirill Zinovjev
H-Index: 10
Iñaki Tuñón
H-Index: 24
The impact of SARS-CoV-2 3CL protease mutations on nirmatrelvir inhibitory efficiency. Computational insights into potential resistance mechanisms
Chemical science
2023
Kirill Zinovjev
H-Index: 10
Iñaki Tuñón
H-Index: 24
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
2023/11/3
Kirill Zinovjev
H-Index: 10
Iñaki Tuñón
H-Index: 24
Insights into the structural and energetic descriptions of Ubiquitin Specific Protease 7 (USP7) catalytic mechanisms by hybrid QM/MM simulations.
ChemCatChem
2023/9/8
Julio Caballero
H-Index: 23
Iñaki Tuñón
H-Index: 24
Elucidation of the Active Form and Reaction Mechanism in Human Asparaginase Type III Using Multiscale Simulations
Journal of Chemical Information and Modeling
2023/8/28
Kirill Zinovjev
H-Index: 10
Iñaki Tuñón
H-Index: 24
Insights into the Enhancement of the Poly (ethylene terephthalate) Degradation by FAST-PETase from Computational Modeling
Journal of the American Chemical Society
2023/8/16
Iñaki Tuñón
H-Index: 24
Juan Aragó
H-Index: 22
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
2022/9/7
Iñaki Tuñón
H-Index: 24
Spatial and temporal resolution of the oxygen-independent photoinduced DNA interstrand cross-linking by a nitroimidazole derivative
Journal of Chemical Information and Modeling
2022/6/30
Iñaki Tuñón
H-Index: 24
Antonio Francés-Monerris
H-Index: 13
Exploring the Role of Divalent Cations in the Hammerhead Ribozyme Mechanism with Molecular Simulations
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
2022/5/13
José Luis Velázquez-Libera
H-Index: 5
Iñaki Tuñón
H-Index: 24
Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism
Topics in Catalysis
2022/2
Inhibition mechanism of SARS‐CoV‐2 main protease with ketone‐based inhibitors unveiled by multiscale simulations: insights for improved designs
Angewandte Chemie International Edition
2021/12/1
Iñaki Tuñón
H-Index: 24
Mechanistic study of the biosynthesis of R-phenylacetylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations
Archives of Biochemistry and Biophysics
2021/8/15
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