Monographs
M. Artola, J. M. F. G. Aerts, G. A. van der Marel, C. Rovira, J. D. C. Codée, G. J. Davies, H. S. Overkleeft. “From mechanism-based retaining glycosidase inhibitors to activity-based glycosidase profiling”. J. Am. Chem. Soc. 146, 36, 24729–24741 (2024). Perspective.
M. A. B. Morais, A. Nin-Hill, C. Rovira. Glycosidase mechanisms: sugar conformations and reactivity in endo- and exo-acting enzymes. Curr. Opin. Chem. Biol. 74, 102282 (2023).
J. Coines, I. Cuxart, D. Tezé, C. Rovira. “Computer simulation to rationalize “rational” engineering of glycoside hydrolases and glycosyltransferases”. J. Phys. Chem. B. 126, 4, 802–812 (2022). Virtual special issue “Computational Advances in Protein Engineering and Enzyme Design”. Edited by S. C. L. Kamerlin and E. Derat.
C. Rovira, A. Males, G. J. Davies, S. J. Williams. "Mannosidase mechanism: At the intersection of conformation and catalysis". Curr. Opin. Struct. Biol. 62, 79-92 (2020).
J. Coines, L. Raich, C. Rovira. "Modeling catalytic reaction mechanisms in glycoside hydrolases”. Curr. Opin. Chem. Biol. 53, 183-191 (2019).
L. Raich, A. Nin-Hill, A. Ardèvol, C. Rovira. Enzymatic cleavage of glycosidic bonds: Strategies on how to setup and control a QM/MM metadynamics simulation. In: Gregory A. Voth, editor, Meth. Enzymol. Vol. 577, Burlington: Academic Press, 2016, pp. 159-183.577, 159-183 (2016).
A. Ardèvol, C. Rovira. “Reaction mechanismsin carbohydrate-active enzymes: glycoside hydrolases and glycosyltransferases. Insights from ab initio QM/MM molecular dynamics simulations.” J. Am. Chem. Soc. 137, 7528-7547 (2015). Perspective article.
C. Rovira. “Car-Parrinello simulations of chemical reactions in proteins ” in Protein Modelling, ed.: G. Náray-Szabó, Springer, Switzerland, pp. 51-70 (2014).
C. Rovira. “The description of electronic processes inside proteins from Car–Parrinello molecular dynamics: chemical transformations.” WIREs Comp. Mol. Sci. 3, 393-407 (2013).
G. J. Davies, A. Planas, C. Rovira. "Conformational analyses of the reaction coordinate of glycosidases”. Acc. Chem. Res.. 45, 308–316 (2012).
C. Rovira. “The Study of ligand-protein interactions by means of Density Functional Theory and first-principles molecular dynamics” in Meth. Mol. Biol. Vol 305, Protein-Ligand Interactions: Methods and Applications, ed.: G. U. Nienhaus, Humana Press, Totowa NJ, pp. 527-566 (2005).
Popular science articles
L. Raich, C. Rovira. "Unraveling enzymatic mechanisms by means of computational tools: biotechnological implications in the study of glycosidases”. Revista de la Societat Catalana de Química, núm 15, p. 9-20 (2016). Only available in Catalan.
C. Rovira, A. Ardèvol. “Dulces misterios de la naturaleza”. Investigación y Ciencia (Spanish edition of Scientific American) 423, 12-14 (2011).