Iñaki Tuñón

University of Valencia

Spain

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Articles (16)

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2024

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2024

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2024

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2024

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2024

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2023

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2023

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2023

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2023

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2023

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2023

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2022

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2022

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2022

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2022

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2021

Collaborators (5)

José Javier Ruiz-Pernía

Associate Professor / Profesor Titular

University of Valencia

SPAIN

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Damien Laage

FRANCE

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Marc van der Kamp

Professor

University of Bristol

UNITED KINGDOM

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Christopher Woods

University of Bristol

UNITED KINGDOM

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Rolf David

Junior Professor

Institut des Sciences Moléculaires

FRANCE

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Iñaki Tuñón

Research Interests

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Articles (16)

emle-engine: A Flexible Electrostatic Machine Learning Embedding Package for Multiscale Molecular Dynamics Simulations

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

Activation and friction in enzymatic loop opening and closing dynamics

Competing Reaction Mechanisms of Peptide Bond Formation in Water Revealed by Deep Potential Molecular Dynamics and Path Sampling

Electrostatics as a Guiding Principle in Understanding and Designing Enzymes

Elucidation of the Active Form and Reaction Mechanism in Human Asparaginase Type III Using Multiscale Simulations

Insights into the Structural and Energetic Descriptions of Ubiquitin Specific Protease 7 (USP7) Catalytic Mechanisms by Hybrid QM/MM Simulations.

Insights into the Enhancement of the Poly(ethylene terephthalate) Degradation by FAST-PETase from Computational Modeling

Unveiling the Mechanistic Singularities of Caspases: A Computational Analysis of the Reaction Mechanism in Human Caspase-1

The impact of SARS-CoV-2 3CL protease mutations on nirmatrelvir inhibitory efficiency. Computational insights into potential resistance mechanisms

Conformational Changes and ATP Hydrolysis in Zika Helicase: The Molecular Basis of a Biomolecular Motor Unveiled by Multiscale Simulations

Testing Affordable Strategies for the Computational Study of Reactivity in Cysteine Proteases: The Case of SARS-CoV-2 3CL Protease Inhibition

Unraveling the Role of the Tyrosine Tetrad from the Binding Site of the Epigenetic Writer MLL3 in the Catalytic Mechanism and Methylation Multiplicity

Spatial and Temporal Resolution of the Oxygen-Independent Photoinduced DNA Interstrand Cross-Linking by a Nitroimidazole Derivative

Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism

Inhibition Mechanism of SARS‐CoV‐2 Main Protease with Ketone‐Based Inhibitors Unveiled by Multiscale Simulations: Insights for Improved Designs**

Collaborators (5)

José Javier Ruiz-Pernía

Damien Laage

Marc van der Kamp

Christopher Woods

Rolf David

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