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Page 1
Elucidation of the Active Form and Reaction Mechanism in Human Asparaginase Type III Using Multiscale Simulations.
J Chem Inf Model. 2023 Sep 11;63(17):5676-5688. doi: 10.1021/acs.jcim.3c00900. Epub 2023 Aug 27.
J Chem Inf Model. 2023.
PMID: 37635309
Free PMC article.
Conformational Changes and ATP Hydrolysis in Zika Helicase: The Molecular Basis of a Biomolecular Motor Unveiled by Multiscale Simulations.
García-Martínez A, Zinovjev K, Ruiz-Pernía JJ, Tuñón I.
García-Martínez A, et al. Among authors: ruiz pernia jj.
J Am Chem Soc. 2023 Nov 15;145(45):24809-24819. doi: 10.1021/jacs.3c09015. Epub 2023 Nov 3.
J Am Chem Soc. 2023.
PMID: 37921592
Free PMC article.
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Mechanistic study of the biosynthesis of R-phenylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations.
Alvarado O, García-Meseguer R, Ruiz-Pernía JJ, Tuñon I, Delgado EJ.
Alvarado O, et al. Among authors: ruiz pernia jj.
Arch Biochem Biophys. 2021 Apr 15;701:108807. doi: 10.1016/j.abb.2021.108807. Epub 2021 Feb 12.
Arch Biochem Biophys. 2021.
PMID: 33587902
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Tuning the Phosphoryl Donor Specificity of Dihydroxyacetone Kinase from ATP to Inorganic Polyphosphate. An Insight from Computational Studies.
Sánchez-Moreno I, Bordes I, Castillo R, Ruiz-Pernía JJ, Moliner V, García-Junceda E.
Sánchez-Moreno I, et al. Among authors: ruiz pernia jj.
Int J Mol Sci. 2015 Nov 24;16(11):27835-49. doi: 10.3390/ijms161126073.
Int J Mol Sci. 2015.
PMID: 26610480
Free PMC article.
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Mechanistic study of the biosynthesis of R-phenylacetylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations.
Alvarado O, García-Meseguer R, Ruiz-Pernía JJ, Tuñon I, Delgado EJ.
Alvarado O, et al. Among authors: ruiz pernia jj.
Arch Biochem Biophys. 2021 Aug 15;707:108849. doi: 10.1016/j.abb.2021.108849. Epub 2021 Apr 6.
Arch Biochem Biophys. 2021.
PMID: 33832752
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