受强制性开放获取政策约束的文章 - Ruiz-Pernia, J. Javier了解详情
无法在其他位置公开访问的文章：8 篇
Heavy enzymes—experimental and computational insights in enzyme dynamics
K Świderek, JJ Ruiz-Pernía, V Moliner, I Tunon
Current Opinion in Chemical Biology 21, 11-18, 2014
强制性开放获取政策： Government of Spain
Toward an automatic determination of enzymatic reaction mechanisms and their activation free energies
K Zinovjev, JJ Ruiz-Pernía, I Tunon
Journal of Chemical Theory and Computation 9 (8), 3740-3749, 2013
强制性开放获取政策： Government of Spain
Hydrolysis of phosphotriesters: a theoretical analysis of the enzymatic and solution mechanisms
V López‐Canut, JJ Ruiz‐Pernía, R Castillo, V Moliner, I Tuñón
Chemistry–A European Journal 18 (31), 9612-9621, 2012
强制性开放获取政策： Government of Spain
On the nature of the enzyme–substrate complex and the reaction mechanism in human Arginase I. A combined molecular dynamics and QM/MM study
JL Velazquez-Libera, J Caballero, I Tunon, EW Hernandez-Rodriguez, ...
ACS Catalysis 10 (15), 8321-8333, 2020
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Chemoenzymatic Synthesis of Ubiquitous Biological Redox Cofactors
P Singh, Q Guo, A Kohen
Synlett 28 (10), 1151-1159, 2017
强制性开放获取政策： US National Science Foundation, US National Institutes of Health
Insights into the Structural and Energetic Descriptions of Ubiquitin Specific Protease 7 (USP7) Catalytic Mechanisms by Hybrid QM/MM Simulations.
JL Velázquez‐Libera, J Caballero, J Alzate‐Morales, JJ Ruiz‐Pernía, ...
ChemCatChem 15 (17), e202300344, 2023
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Mechanistic study of the biosynthesis of R-phenylacetylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations
O Alvarado, R García-Meseguer, JJ Ruiz-Pernía, I Tuñon, EJ Delgado
Archives of Biochemistry and Biophysics 707, 108849, 2021
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Mechanistic study of the biosynthesis of R-phenylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations
O Alvarado, R García-Meseguer, JJ Ruiz-Pernía, I Tuñon, EJ Delgado
Archives of Biochemistry and Biophysics 701, 108807, 2021
强制性开放获取政策： Government of Spain
可在其他位置公开访问的文章：36 篇
Unraveling the role of protein dynamics in dihydrofolate reductase catalysis
LYP Luk, J Javier Ruiz-Pernia, WM Dawson, M Roca, EJ Loveridge, ...
Proceedings of the National Academy of Sciences 110 (41), 16344-16349, 2013
强制性开放获取政策： UK Biotechnology and Biological Sciences Research Council, UK Engineering …
Unraveling the SARS-CoV-2 main protease mechanism using multiscale methods
CA Ramos-Guzmán, JJ Ruiz-Pernía, I Tuñón
ACS catalysis 10 (21), 12544-12554, 2020
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Translocation of enzymes into a mesoporous MOF for enhanced catalytic activity under extreme conditions
J Navarro-Sánchez, N Almora-Barrios, B Lerma-Berlanga, JJ Ruiz-Pernía, ...
Chemical Science 10 (14), 4082-4088, 2019
强制性开放获取政策： European Commission, Government of Spain
Increased Dynamic Effects in a Catalytically Compromised Variant of Escherichia coli Dihydrofolate Reductase
JJ Ruiz-Pernia, LYP Luk, R García-Meseguer, S Martí, EJ Loveridge, ...
Journal of the American Chemical Society 135 (49), 18689-18696, 2013
强制性开放获取政策： UK Biotechnology and Biological Sciences Research Council, Government of Spain
Studying the role of protein dynamics in an SN2 enzyme reaction using free-energy surfaces and solvent coordinates
R García-Meseguer, S Martí, JJ Ruiz-Pernía, V Moliner, I Tuñón
Nature Chemistry 5 (7), 566-571, 2013
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A microscopic description of SARS-CoV-2 main protease inhibition with Michael acceptors. Strategies for improving inhibitor design
CA Ramos-Guzmán, JJ Ruiz-Pernía, I Tuñón
Chemical Science 12 (10), 3489-3496, 2021
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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
CA Ramos-Guzmán, JJ Ruiz-Pernía, I Tuñón
ACS catalysis 11 (7), 4157-4168, 2021
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Computational simulations on the binding and reactivity of a nitrile inhibitor of the SARS-CoV-2 main protease
CA Ramos-Guzmán, JJ Ruiz-Pernía, I Tuñón
Chemical Communications 57 (72), 9096-9099, 2021
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Chemical ligation and isotope labeling to locate dynamic effects during catalysis by dihydrofolate reductase
LYP Luk, JJ Ruiz‐Pernía, AS Adesina, EJ Loveridge, I Tuñón, V Moliner, ...
Angewandte Chemie 127 (31), 9144-9148, 2015
强制性开放获取政策： UK Biotechnology and Biological Sciences Research Council, Government of Spain
Protein Isotope Effects in Dihydrofolate Reductase From Geobacillus stearothermophilus Show Entropic–Enthalpic Compensatory Effects on the Rate Constant
LYP Luk, JJ Ruiz-Pernía, WM Dawson, EJ Loveridge, I Tuñón, V Moliner, ...
Journal of the American Chemical Society 136 (49), 17317-17323, 2014
强制性开放获取政策： UK Biotechnology and Biological Sciences Research Council, UK Engineering …
Inhibition mechanism of SARS‐CoV‐2 main protease with ketone‐based inhibitors unveiled by multiscale simulations: insights for improved designs
CA Ramos‐Guzmán, JJ Ruiz‐Pernía, I Tuñón
Angewandte Chemie International Edition 60 (49), 25933-25941, 2021
强制性开放获取政策： Government of Spain
Insights into the enhancement of the poly (ethylene terephthalate) degradation by FAST-PETase from computational modeling
R García-Meseguer, E Ortí, I Tuñón, JJ Ruiz-Pernía, J Aragó
Journal of the American Chemical Society 145 (35), 19243-19255, 2023
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