Search

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

121

Downloads

Theoretical and Computational Chemistry

Working Paper

Adapted DFTB3 repulsive potentials reach DFT accuracy for hydride transfer reactions in enzymes

José Luís Velázquez-Libera, Rodrigo Recabarren, David Adrian Saez, Carlos Castillo, J. Javier Ruiz-Pernía, Iñaki Tuñón, Esteban Vöhringer-Martinez

Version 4 posted 18 March 2025

211

Downloads

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

145

Downloads

Catalysis

Working Paper

Understanding Substrate Binding and Reactivity of Stearoyl-CoA Desaturase (SCD1) through Classical and Multiscale Molecular Dynamics Simulations

Janko Čivić, Iñaki Tuñón, Jeremy Harvey

Version 1 posted 12 November 2024

162

Downloads

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

593

Downloads

1

Citations

Biological and Medicinal Chemistry

Working Paper

A Microscopic Description of SARS-CoV-2 Main Protease Inhibition with Michael Acceptors. Strategies for Improving Inhibitors Design

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

Version 1 posted 31 August 2020

582

Downloads

2

Citations

Theoretical and Computational Chemistry

Working Paper

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

Version 1 posted 17 January 2024

262

Downloads

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

167

Downloads

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

1,169

Downloads

1

Citations

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

984

Downloads

Refine Search

19 results in Inaki Tunon in Authors: Inaki Tunon

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

Adapted DFTB3 repulsive potentials reach DFT accuracy for hydride transfer reactions in enzymes

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

Understanding Substrate Binding and Reactivity of Stearoyl-CoA Desaturase (SCD1) through Classical and Multiscale Molecular Dynamics Simulations

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

A Microscopic Description of SARS-CoV-2 Main Protease Inhibition with Michael Acceptors. Strategies for Improving Inhibitors Design

A Computational Comparison Between Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS-CoV-2 Main Protease. Implications for Resistance Mechanisms

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

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

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

19 results in Authors: Inaki Tunon