Search Results - "Ramos-Guzmán, Carlos A." :: K.UTB vyhledávací portál

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

by Ramos-Guzmán, Carlos A, Ruiz-Pernía, J. Javier, Tuñón, Iñaki
Published in ACS catalysis (02.04.2021)

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Unraveling the SARS-CoV‑2 Main Protease Mechanism Using Multiscale Methods

by Ramos-Guzmán, Carlos A, Ruiz-Pernía, J. Javier, Tuñón, Iñaki
Published in ACS catalysis (06.11.2020)

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

by Ramos-Guzmán, Carlos A., Ruiz-Pernía, J. Javier, Zinovjev, Kirill, Tuñón, Iñaki
Published in ACS catalysis (07.04.2023)

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

by Ramos‐Guzmán, Carlos A., Ruiz‐Pernía, J. Javier, Tuñón, Iñaki
Published in Angewandte Chemie International Edition (01.12.2021)

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Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS‐CoV‐2 Main Protease: Implications for Resistance Mechanisms from Computations

by Schillings, Johanna, Ramos‐Guzmán, Carlos A., Ruiz‐Pernía, J. Javier, Tuñón, Iñaki
Published in Angewandte Chemie International Edition (01.10.2024)

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Activation and friction in enzymatic loop opening and closing dynamics

by Zinovjev, Kirill, Guénon, Paul, Ramos-Guzmán, Carlos A, Ruiz-Pernía, J Javier, Laage, Damien, Tuñón, Iñaki
Published in Nature communications (20.03.2024)

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

by Ramos-Guzmán, Carlos A., Velázquez-Libera, José Luis, Ruiz-Pernía, J. Javier, Tuñón, Iñaki
Published in Journal of chemical theory and computation (14.06.2022)

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Computational simulations on the binding and reactivity of a nitrile inhibitor of the SARS-CoV-2 main protease

by Ramos-Guzmán, Carlos A, Ruiz-Pernía, J. Javier, Tuñón, Iñaki
Published in Chemical communications (Cambridge, England) (09.09.2021)

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

by Ramos-Guzmán, Carlos A, Ruiz-Pernía, J. Javier, Tuñón, Iñaki
Published in Chemical Science (18.03.2021)

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

by Ramos-Guzmán, Carlos A, Andjelkovic, Milorad, Zinovjev, Kirill, Ruiz-Pernía, J. Javier, Tuñón, Iñaki
Published in Chemical science (Cambridge) (08.03.2023)

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