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1 |
Material Type: Artigo
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Studying the phosphoryl transfer mechanism of the E. coli phosphofructokinase-2 from X-ray structure to quantum mechanics/molecular mechanics simulationsJuliana Murillo-López Kirill Zinovjev; Humberto d'Muniz Pereira; Andres Caniuguir; Richard Charles Garratt; Jorge Babul; Rodrigo Recabarren; Jans Alzate-Morales; Julio Caballero; Iñaki Tuñón; Ricardo CabreraChemical Science Cambridge : Royal Society of Chemistry - RSC v. 10, n. 10, p. 2882-2892, Mar. 2019Cambridge 2019Localização: IFSC - Inst. Física de São Carlos (PROD028718 )(Acessar) |
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Material Type: Artigo
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Electrostatic Embedding of Machine Learning PotentialsZinovjev, KirillJournal of chemical theory and computation, 2023-03, Vol.19 (6), p.1888-1897 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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How a Second Mg2+ Ion Affects the Phosphoryl-Transfer Mechanism in a Protein Kinase: A Computational StudyRecabarren, Rodrigo ; Zinovjev, Kirill ; Tuñón, Iñaki ; Alzate-Morales, JansACS catalysis, 2021-01, Vol.11 (1), p.169-183 [Periódico revisado por pares]American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Transition state ensemble optimization for reactions of arbitrary complexityZinovjev, Kirill ; Tuñón, IñakiThe Journal of chemical physics, 2015-10, Vol.143 (13), p.134111-134111 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Activation and friction in enzymatic loop opening and closing dynamicsZinovjev, Kirill ; Guénon, Paul ; Ramos-Guzmán, Carlos A ; Ruiz-Pernía, J Javier ; Laage, Damien ; Tuñón, IñakiNature communications, 2024-03, Vol.15 (1), p.2490-2490, Article 2490 [Periódico revisado por pares]England: Nature Publishing GroupTexto completo disponível |
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Material Type: Artigo
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Publisher's Note: "Transition state ensemble optimization for reactions of arbitrary complexity" [J. Chem. Phys. 143, 134111 (2015)]Zinovjev, Kirill ; Tuñón, IñakiThe Journal of chemical physics, 2015-11, Vol.143 (17), p.179902-179902 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Free energy along drug-protein binding pathways interactively sampled in virtual realityDeeks, Helen M ; Zinovjev, Kirill ; Barnoud, Jonathan ; Mulholland, Adrian J ; van der Kamp, Marc W ; Glowacki, David RScientific reports, 2023-10, Vol.13 (1), p.16665-16665, Article 16665 [Periódico revisado por pares]England: Nature Publishing GroupTexto completo disponível |
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Material Type: Artigo
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Elucidating the Catalytic Reaction Mechanism of Orotate Phosphoribosyltransferase by Means of X‑ray Crystallography and Computational SimulationsRoca, Maite ; Navas-Yuste, Sergio ; Zinovjev, Kirill ; López-Estepa, Miguel ; Gómez, Sara ; Fernández, Francisco J ; Vega, M. Cristina ; Tuñón, IñakiACS catalysis, 2020-02, Vol.10 (3), p.1871-1885 [Periódico revisado por pares]American Chemical SocietyTexto completo disponível |
9 |
Material Type: Artigo
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Quantifying the limits of transition state theory in enzymatic catalysisZinovjev, Kirill ; Tuñón, IñakiProceedings of the National Academy of Sciences - PNAS, 2017-11, Vol.114 (47), p.12390-12395 [Periódico revisado por pares]United States: National Academy of SciencesTexto completo disponível |
10 |
Material Type: Artigo
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Adaptive Finite Temperature String Method in Collective VariablesZinovjev, Kirill ; Tuñón, IñakiThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-12, Vol.121 (51), p.9764-9772 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |