C
Carlos A. Ramos-Guzmán
Researcher at University of Valencia
Publications - 13
Citations - 239
Carlos A. Ramos-Guzmán is an academic researcher from University of Valencia. The author has contributed to research in topics: Protease & Chemistry. The author has an hindex of 4, co-authored 10 publications receiving 76 citations.
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Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale Methods
TL;DR: From the results, the P1′ residue can be a key factor to improve the thermodynamics and kinetics of the inhibition process, and thus can be crucial in the design of more specific and efficient inhibitors of the main protease activity.
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A microscopic description of SARS-CoV-2 main protease inhibition with Michael acceptors. Strategies for improving inhibitor design
TL;DR: Comparison with the acylation reaction of a peptide substrate suggests that N3-based inhibitors could be improved by adding chemical modifications that could facilitate the formation of the catalytic dyad ion pair.
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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
TL;DR: In this article, the authors investigated the mechanism of SARS-CoV-2 3CL protease inhibition by one of the most promising families of inhibitors, those containing an aldehyde group as a warhead.
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Computational simulations on the binding and reactivity of a nitrile inhibitor of the SARS-CoV-2 main protease.
TL;DR: In this article, a detailed analysis of the binding mode and reactivity of the novel oral inhibitor PF-07321332 developed against the SARS-CoV-2 3CL protease is presented.
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Inhibition Mechanism of SARS-CoV-2 Main Protease with Ketone-Based Inhibitors Unveiled by Multiscale Simulations: Insights for Improved Designs*.
TL;DR: In this article, the results of classical and QM/MM simulations for the inhibition of SARS-CoV-2 3CL protease by a hydroxymethylketone inhibitor, PF-00835231, were presented.