A microscopic description of SARS-CoV-2 main protease inhibition with Michael acceptors. Strategies for improving inhibitor design

por Ramos-Guzmán, Carlos A., Ruiz-Pernía, J. Javier, Tuñón, Iñaki
Publicado 2021

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

por Ramos‐Guzmán, Carlos A., Ruiz‐Pernía, J. Javier, Tuñón, Iñaki
Publicado 2021

Why Are Some Enzymes Dimers? Flexibility and Catalysis in Thermotoga maritima Dihydrofolate Reductase

por Ruiz-Pernía, J. Javier, Tuñón, Iñaki, Moliner, Vicent, Allemann, Rudolf K.
Publicado 2019

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

por Ramos-Guzmán, Carlos A., Ruiz-Pernía, J. Javier, Zinovjev, Kirill, Tuñón, Iñaki
Publicado 2023

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

por Ramos-Guzmán, Carlos A., Velázquez-Libera, José Luis, Ruiz-Pernía, J. Javier, Tuñón, Iñaki
Publicado 2022

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

por Ramos-Guzmán, Carlos A., Andjelkovic, Milorad, Zinovjev, Kirill, Ruiz-Pernía, J. Javier, Tuñón, Iñaki
Publicado 2023

Isotope Substitution of Promiscuous Alcohol Dehydrogenase Reveals the Origin of Substrate Preference in the Transition State

por Behiry, Enas M., Ruiz‐Pernia, J. Javier, Luk, Louis, Tuñón, Iñaki, Moliner, Vicent, Allemann, Rudolf K.
Publicado 2018

Loss of Hyperconjugative Effects Drives Hydride Transfer during Dihydrofolate Reductase Catalysis

por Angelastro, Antonio, Ruiz-Pernía, J. Javier, Tuñón, Iñaki, Moliner, Vicent, Luk, Louis Y. P., Allemann, Rudolf K.
Publicado 2019

Chemical Ligation and Isotope Labeling to Locate Dynamic Effects during Catalysis by Dihydrofolate Reductase

por Luk, Louis Y. P., Ruiz‐Pernía, J. Javier, Adesina, Aduragbemi S., Loveridge, E. Joel, Tuñón, Iñaki, Moliner, Vincent, Allemann, Rudolf K.
Publicado 2015

Minimization of dynamic effects in the evolution of dihydrofolate reductase

por Ruiz-Pernía, J. Javier, Behiry, Enas, Luk, Louis Y. P., Loveridge, E. Joel, Tuñón, Iñaki, Moliner, Vicent, Allemann, Rudolf K.
Publicado 2016

Translocation of enzymes into a mesoporous MOF for enhanced catalytic activity under extreme conditions

por Navarro-Sánchez, José, Almora-Barrios, Neyvis, Lerma-Berlanga, Belén, Ruiz-Pernía, J. Javier, Lorenz-Fonfria, Victor A., Tuñón, Iñaki, Martí-Gastaldo, Carlos
Publicado 2019

Increased Dynamic Effects in a Catalytically Compromised Variant of Escherichia coli Dihydrofolate Reductase

por Ruiz-Pernia, J. Javier, Luk, Louis Y. P., García-Meseguer, Rafael, Martí, Sergio, Loveridge, E. Joel, Tuñón, Iñaki, Moliner, Vicent, Allemann, Rudolf K.
Publicado 2013