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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

578

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Biological and Medicinal Chemistry

Working Paper

Loop opening and closing dynamics in enzymes: activated or friction-limited? The case of protein tyrosine phosphatases

Kirill Zinovjev, Paul Guénon, Carlos A. Ramos-Guzmán, J. Javier Ruiz-Pernía, Damien Laage, Iñaki Tuñón

Version 1 posted 03 July 2023

238

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Catalysis

Working Paper

Single-Phase Flow in a Micro-Structured Packed Bed Photo-Reactor: Effect of Packing Size on Flow Regime and on the Reactor Performance for Homogeneous Photocatalysis

Bruno Ramos, Atieh Parisi Couri, Shinichi Ookawara, Antonio Carlos Silva Costa Teixeira

Version 1 posted 02 July 2018

867

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2

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

Simulation of Light Propagation in Photochemical Fixed-Bed Reactors Using a BRDF-Based Model

Bruno Ramos, Franco Grisafi, Alberto Brucato, Antonio Carlos Silva Costa Teixeira

Version 1 posted 30 October 2019

445

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Biological and Medicinal Chemistry

Working Paper

Binding and Reactivity of a Nitrile Oral Inhibitor of SARS-CoV-2 Main Protease Revealed by Computational Simulations

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

Version 1 posted 23 July 2021

760

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Materials Science

Working Paper

Enhanced Luminescence and Mechanistic Studies on Mn-doped Double Layered Perovskite Phosphors: Cs4Mn1−xCdxBi2Cl12

Brenda Vargas, Diana T. Reyes-Castillo, Eduardo Coutino-Gonzalez, Citlali Sánchez-Aké, Carlos Ramos, Ciro Falcony, Diego Solis-Ibarra

Version 1 posted 31 July 2020

596

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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

1,048

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Impact of SARS-CoV-2 3CL Protease Mutations on Nirmatrelvir Inhibitory Efficiency. Computational Insights into Potential Resistance Mechanisms

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

Version 1 posted 23 November 2022

206

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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

491

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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

129

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Refine Search

14 results in Carlos Ramos in Authors: Carlos Ramos

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

Loop opening and closing dynamics in enzymes: activated or friction-limited? The case of protein tyrosine phosphatases

Single-Phase Flow in a Micro-Structured Packed Bed Photo-Reactor: Effect of Packing Size on Flow Regime and on the Reactor Performance for Homogeneous Photocatalysis

Simulation of Light Propagation in Photochemical Fixed-Bed Reactors Using a BRDF-Based Model

Binding and Reactivity of a Nitrile Oral Inhibitor of SARS-CoV-2 Main Protease Revealed by Computational Simulations

Enhanced Luminescence and Mechanistic Studies on Mn-doped Double Layered Perovskite Phosphors: Cs4Mn1−xCdxBi2Cl12

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

Impact of SARS-CoV-2 3CL Protease Mutations on Nirmatrelvir Inhibitory Efficiency. Computational Insights into Potential Resistance Mechanisms

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

14 results in Authors: Carlos Ramos