Monographs and popular science articles

Monographs

M. A. B. Morais, A. Nin-Hill, C. Rovira. Glycosidase mechanisms: sugar conformations and reactivity in endo- and exo-acting enzymes. Current Opinion in Chemical Biology 74, 102282 (2023).
J. Coines, I. Cuxart, D. Tezé, C. Rovira. “Computer simulation to rationalize “rational” engineering of glycoside hydrolases and glycosyltransferases”. Journal of Physical Chemistry 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).