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Theoretical and Computational Chemistry

Working Paper

How a Second Mg2+ Ion Affects the Phosphoryl Transfer Mechanism in a Protein Kinase: A Computational Study

Rodrigo Recabarren, Kirill Zinovjev, Iñaki Tuñón, Jans Alzate-Morales

Version 1 posted 01 July 2020

903

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Theoretical and Computational Chemistry

Working Paper

Catalytic Reaction Mechanism in Native and Mutant COMT from the Adaptive String Method and Mean Reaction Force Analysis.

David Adrian Saez, Kirill Zinovjev, Iñaki Tuñon, Esteban Vöhringer-Martinez

Version 1 posted 10 May 2018

573

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Theoretical and Computational Chemistry

Working Paper

Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale DFT/MM Methods

Carlos A. Ramos-Guzmán, J. Javier Ruiz-Pernía, Iñaki Tuñón

Version 2 posted 07 July 2020

1,137

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1

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Biological and Medicinal Chemistry

Working Paper

Multiscale Simulations of SARS-CoV-2 3CL Protease Inhibition with Aldehyde Derivatives. Role of Protein and Inhibitor Conformational Dynamics in the Reaction Mechanism

Carlos A. Ramos-Guzmán, J. Javier Ruiz-Pernía, Iñaki Tuñón

Version 1 posted 08 December 2020

654

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Biological and Medicinal Chemistry

Working Paper

Unveiling the Catalytic Mechanism and Conformational Dynamics of Guinea Pig L-Asparaginase Type 1 for Leukemia Drug Design

Milorad Andjelkovic, Kirill Zinovjev, Jose Javier Ruiz-Pernía, Iñaki Tuñón

Version 1 posted 18 December 2024

36

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Biological and Medicinal Chemistry

Working Paper

Inhibition Mechanism of SARS-CoV-2 Main Protease with Ketone-Based Inhibitors Unveiled by Multiscale Simulations

Carlos A. Ramos-Guzmán, J. Javier Ruiz-Pernía, Iñaki Tuñón

Version 1 posted 26 March 2021

587

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1

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Theoretical and Computational Chemistry

Working Paper

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, Marc W. van der Kamp

Version 2 posted 27 February 2024

734

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Theoretical and Computational Chemistry

Working Paper

Mechanistic Insights into GTP Hydrolysis by the RhoA Protein: Catalytic Impact of Glutamine Tautomerism

Jorge Pardos, Adrián García-Martínez, J. Javier Ruiz-Pernia, Iñaki Tuñón

Version 1 posted 06 November 2024

108

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Theoretical and Computational Chemistry

Working Paper

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

Version 1 posted 19 March 2024

560

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1

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Theoretical and Computational Chemistry

Working Paper

Molecular mechanism of rRNA maturation by M5: interplay between conformational flexibility and reactivity

Julie Puyo-Fourtine, Laetitia Kantin, Milorad Andelkovic, Carine Tisné, Elisa Frezza, Inaki Tunon, Elise Duboué-Dijon

Version 1 posted 23 September 2024

86

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18 results in Iñaki Tuñón in Authors: Iñaki Tuñón

How a Second Mg2+ Ion Affects the Phosphoryl Transfer Mechanism in a Protein Kinase: A Computational Study

Catalytic Reaction Mechanism in Native and Mutant COMT from the Adaptive String Method and Mean Reaction Force Analysis.

Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale DFT/MM Methods

Multiscale Simulations of SARS-CoV-2 3CL Protease Inhibition with Aldehyde Derivatives. Role of Protein and Inhibitor Conformational Dynamics in the Reaction Mechanism

Unveiling the Catalytic Mechanism and Conformational Dynamics of Guinea Pig L-Asparaginase Type 1 for Leukemia Drug Design

Inhibition Mechanism of SARS-CoV-2 Main Protease with Ketone-Based Inhibitors Unveiled by Multiscale Simulations

emle-engine: a flexible electrostatic machine learning embedding package for multiscale molecular dynamics simulations

Mechanistic Insights into GTP Hydrolysis by the RhoA Protein: Catalytic Impact of Glutamine Tautomerism

The competing reaction mechanisms of peptide bond formation in water revealed by deep potential molecular dynamics and path sampling

Molecular mechanism of rRNA maturation by M5: interplay between conformational flexibility and reactivity

18 results in Authors: Iñaki Tuñón