Chemistry

Listando 31 trabajos del autor/autora 38

Lista de trabajos en el área Chemistry

Mentions 39 Twitter 0 Wikipedia 6 News 0 Policy

Article Insights on the Origin of Catalysis on Glycine N-Methyltransferase from Computational Modeling Swiderek, Katarzyna; Tunon, Inaki; Williams, Ian H.; Moliner, Vicent JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 0002-7863 (2018) DOI / 10.1021/jacs.7b13655 Green published, Green accepted

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Article Multiscale Simulations of SARS-CoV-2 3CL Protease Inhibition with Aldehyde Derivatives. Role of Protein and Inhibitor Conformational Changes in the Reaction Mechanism Ramos-Guzman, Carlos A.; Javier Ruiz-Pernia, J.; Tunon, Inaki ACS CATALYSIS 2155-5435 (2021) DOI / 10.1021/acscatal.0c05522 Green published, Hybrid

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Article Dynamics of the excited-state hydrogen transfer in a (dG).(dC) homopolymer: intrinsic photostability of DNA Frances-Monerris, Antonio; Gattuso, Hugo; Roca-Sanjuan, Daniel; Tunon, Inaki; Marazzi, Marco; Dumont, Elise; Monari, Antonio CHEMICAL SCIENCE 2041-6520 (2018) DOI / 10.1039/c8sc03252a Green published, Gold

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Article Computational simulations on the binding and reactivity of a nitrile inhibitor of the SARS-CoV-2 main protease Ramos-Guzman, Carlos A.; Ruiz-Pernia, J. Javier; Tunon, Inaki CHEMICAL COMMUNICATIONS 1359-7345 (2021) DOI / 10.1039/d1cc03953a

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Article Quantifying the limits of transition state theory in enzymatic catalysis Zinovjev, Kirill; Tunon, Inaki PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 0027-8424 (2017) DOI / 10.1073/pnas.1710820114 Hybrid, Green published

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Article Inhibition Mechanism of SARS-CoV-2 Main Protease with Ketone-Based Inhibitors Unveiled by Multiscale Simulations: Insights for Improved Designs** Ramos-Guzman, Carlos A.; Ruiz-Pernia, J. Javier; Tunon, Inaki ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 1433-7851 (2021) DOI / 10.1002/anie.202110027

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Article Why Are Some Enzymes Dimers? Flexibility and Catalysis in Thermotoga maritima Dihydrofolate Reductase Javier Ruiz-Pernia, J.; Tunon, Inaki; Moliner, Vicent; Allemann, Rudolf K. ACS CATALYSIS 2155-5435 (2019) DOI / 10.1021/acscatal.9b01250 Green published, Green accepted, Hybrid

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Article Studying the phosphoryl transfer mechanism of the E. coli phosphofructokinase-2: from X-ray structure to quantum mechanics/molecular mechanics simulations Murillo-Lopez, Juliana; Zinovjev, Kirill; Pereira, Humberto; Caniuguir, Andres; Garratt, Richard; Babul, Jorge; Recabarren, Rodrigo; Alzate-Morales, Jans; Caballero, Julio; Tunon, Inaki; Cabrera, Ricardo CHEMICAL SCIENCE 2041-6520 (2019) DOI / 10.1039/c9sc00094a Green published, Gold

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Article Translocation of enzymes into a mesoporous MOF for enhanced catalytic activity under extreme conditions Navarro-Sanchez, Jose; Almora-Barrios, Neyvis; Lerma-Berlanga, Belen; Javier Ruiz-Pernia, J.; Lorenz-Fonfria, Victor A.; Tunon, Inaki; Marti-Gastaldo, Carlos CHEMICAL SCIENCE 2041-6520 (2019) DOI / 10.1039/c9sc00082h Green published, Gold

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Article How a Second Mg2+ Ion Affects the Phosphoryl-Transfer Mechanism in a Protein Kinase: A Computational Study Recabarren, Rodrigo; Zinovjev, Kirill; Tunon, Inaki; Alzate-Morales, Jans ACS CATALYSIS 2155-5435 (2021) DOI / 10.1021/acscatal.0c03304 Green submitted

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Article Isotope Substitution of Promiscuous Alcohol Dehydrogenase Reveals the Origin of Substrate Preference in the Transition State Behiry, Enas M.; Javier Ruiz-Pernia, J.; Luk, Louis; Tunon, Inaki; Moliner, Vicent; Allemann, Rudolf K. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 1433-7851 (2018) DOI / 10.1002/anie.201712826 Hybrid, Green published, Green accepted

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Article Elucidating the Catalytic Reaction Mechanism of Orotate Phosphoribosyltransferase by Means of X-ray Crystallography and Computational Simulations Roca, Maite; Navas-Yuste, Sergio; Zinovjev, Kirill; Lopez-Estepa, Miguel; Gomez, Sara; Fernandez, Francisco J.; Cristina Vega, M.; Tunon, Inaki ACS CATALYSIS 2155-5435 (2020) DOI / 10.1021/acscatal.9b05294 Green submitted

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Article A first peek into sub-picosecond dynamics of spin energy levels in magnetic biomolecules Rosaleny, Lorena E.; Zinovjev, Kirill; Tunon, Inaki; Gaita-Arino, Alejandro PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2019) DOI / 10.1039/c9cp01909j

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Article Targeting the JAK/STAT Pathway: A Combined Ligand- and Target-Based Approach Galvez-Llompart, Maria; Ocello, Riccardo; Rullo, Laura; Stamatakos, Serena; Alessandrini, Irene; Zanni, Riccardo; Tunon, Inaki; Cavalli, Andrea; Candeletti, Sanzio; Masetti, Matteo; Romualdi, Patrizia; Recanatini, Maurizio JOURNAL OF CHEMICAL INFORMATION AND MODELING 1549-9596 (2021) DOI / 10.1021/acs.jcim.0c01468 Green published, Hybrid

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Article Adaptive Finite Temperature String Method in Collective Variables Zinovjev, Kirill; Tunon, Inaki JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2017) DOI / 10.1021/acs.jpca.7b10842

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Article Loss of Hyperconjugative Effects Drives Hydride Transfer during Dihydrofolate Reductase Catalysis Angelastro, Antonio; Javier Ruiz-Pernia, J.; Tunon, Inaki; Moliner, Vicent; Luk, Louis Y. P.; Allemann, Rudolf K. ACS CATALYSIS 2155-5435 (2019) DOI / 10.1021/acscatal.9b02839 Green published, Green accepted, Hybrid

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Article A microscopic description of SARS-CoV-2 main protease inhibition with Michael acceptors. Strategies for improving inhibitor design Ramos-Guzman, Carlos A.; Javier Ruiz-Pernia, J.; Tunon, Inaki CHEMICAL SCIENCE 2041-6520 (2021) DOI / 10.1039/d0sc04978f Green published, Green submitted, Gold

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Article Hypoxia-Selective Dissociation Mechanism of a Nitroimidazole Nucleoside in a DNA Environment Frances-Monerris, Antonio; Tunon, Inaki; Monari, Antonio JOURNAL OF PHYSICAL CHEMISTRY LETTERS 1948-7185 (2019) DOI / 10.1021/acs.jpclett.9b02760