Publications
Y. Narimatsu*,#, C. Büll#, V. Taleb#, Q. Liao#, I. Compañón, D. Sánchez-Navarro, F. Durbesson, R. Vincentelli, F. Corzana, C. Rovira, B. Henrissat, H. Clausen, H. J. Joshi, R. Hurtado-Guerrero*. "A family of di-glutamate mucin degrading enzymes that bridges glycan hydrolases and peptidases". Nature Catalysis. In press. #Equal contribution. *Corresponding author.
J. Franceus, J. P. Rivas-Fernández, J. Lormans, C. Rovira, T. Desmet*. “Evolution of Phosphorylase Activity in an Ancestral Glycosyltransferase”. ACS Catal. 14, 3103-3114 (2024).
2023
A. Males, K. Kok, A. Nin-Hill, N. de Koster, S. van den Beukel, T. J. M. Beenakker, G. A. van der Marel, J. D. C. Codée, J. M. F. G. Aerts, H. S. Overkleeft, C. Rovira*, Gideon J. Davies*, M. Artola*. “Trans-cyclosulfamidate mannose-configured cyclitol allows isoform-dependent inhibition of GH47 α-D-mannosidases through a bump-hole strategy”. Chemical Science 14, 13581 (2023).
V. Borlandelli, W. Offen, O. Moroz, A. Nin-Hill, N. McGregor, L. Binkhorst, A. Ishiwata, Z. Armstrong, M. Artola, C. Rovira, G. J. Davies*, H. S. Overkleeft*. “β-L-Arabinofurano-cyclitol aziridines are covalent broad-spectrum inhibitors and activity-based probes for retaining β-L-arabinofuranosidases". ACS Chemical Biology 18, 2564–2573 (2023).
A. Nin-Hill#, A. Ardevol#, X. Biarnés, A. Planas, C. Rovira*. “Control of substrate conformation by hydrogen bonding in a retaining β-endoglycosidase”. Chemistry European Journal 29, e2023025 (2023).
#Equal contribution. *Corresponding author.
M. Calvelo, A. Males, M. G. Alteen, L. I. Willems, D. J. Vocadlo, G. J. Davies, C. Rovira*. Human O-GlcNAcase uses a preactivated boat-like substrate conformation for catalysis: evidence from X-ray crystallography and QM/MM metadynamics. ACS Catal. 13, 13672−13678 (2023).
*Corresponding author.
B. Piniello, J. Macías-León, S. Miyazaki, A. García-García, I. Compañó, M. Ghirardello, V. Taleb, B. Veloz, F. Corzana, A. Miyagawa, C. Rovira*, R. Hurtado-Guerrero*. “Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase.” Nature Communications 14, 5785 (2023) . *Corresponding author. Press release
Salila Pengthaisong#, Beatriz Piniello#, Gideon J. Davies, C. Rovira*, James R. Ketudat Cairns*. "Reaction mechanism of glycoside hydrolase family 116 utilizes perpendicular protonation". ACS Catalysis. 13, 9, 5850–5863 (2023).
#Equal contribution. *Corresponding author.
M. Alfonso-Prieto#, I. Cuxart#, G. Potocky-Veronese, I. André*, C. Rovira*. "Substrate-assisted mechanism for the degradation of N-glycans by a gut bacterial mannoside phosphorylase". ACS Catalysis 13, 4283-4289 (2023). #Equal contribution. *Corresponding author.
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).
A. Nin-Hill, B. Piniello, C. Rovira*. "In silico modelling of the function of disease-related CAZymes". Essays in Biochemistry, EBC20220218 (2023).
A. J. E. Borg#, O. Esquivias#, J. Coines, C. Rovira*, B. Nidetzky*. “Enzymatic C4 epimerization of UDP-glucuronic acid: precisely steered rotation of a transient 4-keto intermediate for inverting reaction without decarboxylation”. Angewandte Chemie International Edition, 62 e202211937 (2023). #Equal contribution. *Corresponding author.
V. Borlandelli, Z. Armstrong, A. Nin-Hill, L. Raich, M. Artola, C. Rovira, G. J. Davies*, H. S. Overkleeft*. “4-O-substituted glucuronic cyclophellitols are selective heparanase inhibitors”. ChemMedChem. e202200580 (2023). *Corresponding author.
2022
A. M. J. Gomila#, G. Pérez-Mejías#, A. Nin-Hill#, A. Guerra-Castellano, L. Casas-Ferrer, S. Ortiz-Tescari, A. Díaz-Quintana, J. Samitier, C. Rovira*, M. A. de la Rosa, I. Díaz-Moreno*, P. Gorostiza*, M. I. Giannotti*, A. Lagunas*. "Phosphorylation disrupts long-distance electron transport in cytochrome c". Nature Communications, 13, 7100 (2022). #Equal contribution. *Corresponding author. Press release (IBEC)
S. Luang#, X. Fernández-Luengo#, A. Nin-Hill#, J. G. Schwerdt, V. A. Streltsov, S. Alonso-Gil, J. R. Ketudat Cairns, S. Fort, J.-D. Maréchal, L. Masgrau, C. Rovira, M. Hrmova*. “The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases”. Nature Communications, 13, 5577 (2022). #Equal contribution. *Corresponding author.
B. Wang*, X. Zhang, W. Fang, C. Rovira, S. Shaik*. “How do metalloproteins tame the Fenton reaction and utilize HO• radicals in constructive manners?”. Accounts of Chemical Research. 55, 2280–2290 (2022).
T. Hansen*, A. Nin-Hill, J. D. Codée, T. A. Hamlin, C. Rovira*. “Rational Tuning of the Reactivity of Three-Membered Heterocycle Ring-Openings via SN2 Reactions”. Chemistry European Journal. 28, e202201649 (2022).
V. Taleb, Q. Liao, Y. Narimatsu, A. García-García, I. Compañón, Rafael J. Borges, A. M. González-Ramírez, F. Corzana, H. Clausen, C. Rovira*, Hurtado-Guerrero*. “Structural and mechanistic insights into the cleavage of clustered O-glycan patches-containing glycoproteins by mucinases of the human gut”. Nature Communications. 13, 4324 (2022).
Z. Guo, L. Wang, L. Su, S. Chen, W. Xia, I. André, C. Rovira*, B. Wang*, J. Wu*. "A single hydrogen bond controls the selectivity of transglycosylation vs. hydrolysis in family 13 glycoside hydrolases". Journal of Physical Chemistry Letters. 13, 13, 5626–5632 (2022).
I. Cuxart, J. Coines, O. Esquivias, M. Faijes, A. Planas, X. Biarnés, C. Rovira*. “Enzymatic hydrolysis of human milk oligosaccharides. The molecular mechanism of Bifidobacterium bifidum lacto-N-biosidase”. ACS Catalysis. 12, 4737−4743 (2022).
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.
2021
A. Nin-Hill, N. P. Mueller, C. Molteni, C. Rovira, M. Alfonso-Prieto*. “Photopharmacology of ion channels through the light of the computational microscope”. International Journal of Molecular Sciences, 22, 12072 (2021).
B. Piniello, E. Lira-Navarrete, H. Takeuchi, M. Takeuchi, R. S. Haltiwanger, R. Hurtado-Guerrero*, C. Rovira*. “Asparagine tautomerization in glycosyltransferase catalysis. The molecular mechanism of protein O-fucosyltransferase 1”. ACS Catalysis, 15, 9926–9932 (2021).
N. G. S. McGregor, J. Coines, V. Borlandelli, S. Amaki, M. Artola, A. Nin-Hill, D. Linzel, C. Yamada, T. Arakawa, G. A. van der Marel, J. D. C. Codée, S. Fushinobu, H. S. Overkleeft, C. Rovira*, G. J. Davies*. “Cysteine nucleophiles in glycosidase catalysis: application of a covalent β-L-arabinofuranosidase inhibitor”. Angewandte Chemie International Edition, 60, 5754 – 5758 (2021).
M. A. B. Morais, J. Coines, M. N. Domingues, R. A. S. Pirolla, C. C. C. Tonoli, C. R. Santos, J. B. L. Correa, F. C. Gozzo, C. Rovira*, M. T. Murakami*. “Two distinct catalytic pathways for GH43 xylanolytic enzymes unveiled by X-ray and QM/MM simulations”. Nature Communications, 12, 367 (2021).
D. Teze*, J. Coines, F. Fredslund, K. D. Dubey, G. N. Bidart, P. D. Adams, J. E. Dueber, B. Svensson, C. Rovira*, D. H. Welner*. “O-/N-/S-specificityin glycosyltransferase catalysis: from mechanistic understanding to engineering”. ACS Catalysis, 11, 1810−1815 (2021).
Z. Wang, S. Feng, C. Rovira*, B. Wang*. “How oxygen binding enhances long-range electron transfer: lessons from reduction of lytic polysaccharide monooxygenases”. Angewandte Chemie International Edition, 60, 2385–2392 (2021).
2020
B. Wang, Z. Wang, G. J. Davies, P. H. Walton*, C. Rovira*, "Activation of O2 and H2O2 by lytic polysaccharide monooxygenases". ACS Catalysis, 10, 12760–12769 (2020). Invited contribution to the ACS Catalysis's 10th anniversary viewpoints.
A. M. J. Gomila, K. Rustler, G. Maleeva, A. Nin-Hill, D. Wutz, A. Bautista-Barrufet, X. Rovira, M. Bosch, E. Mukhametova, E. Petukhova, D. Ponomareva, M. Mukhamedyarov, F. Peiretti, M. Alfonso-Prieto, C. Rovira*, B. König*, P. Bregestovski*, P. Gorostiza*, “Photocontrol of endogenous glycine Receptors in vivo”. Cell Chemical Biology, 27, 1–9 (2020).
A. Nin-Hill, C. Rovira*, "The catalytic reaction Mechanism of the β-galactocerebrosidase enzyme deficient in Krabbe disease". ACS Catalysis, 10, 12091–12097 (2020). Selected as Editor's Choice & issue cover.
Note: A. Nin-Hill received two awards for this work: the 2021 Prize to the best chemistry paper published in 2020 by a PhD student from the Computational Chemistry Group of the Spanish Royal Chemical Society (GEQC-RSEQ), as well as the 2021 Award of the Spanish Supercomputing Network (RES).
J. Darby, A. Gilio, B. Piniello, C. Roth, E. Blagova, R. Hubbard, C. Rovira*, G. J. Davies*, L. Wu*, “Substrate engagement and catalytic mechanisms of N-acetylglucosaminyltransferase V”. ACS Catalysis, 10, 8590−8596 (2020).
L. F. Sobala, G. Speciale, S. Zhu, L. Raich, N. Sannikova, A. J. Thompson, Z. Hakki, D. Lu, Y. Zhang, S. S. K. Abadi, A. R. Lewis, V. Rojas-Cervellera, G. Bernardo-Seisdedos, O. Millet, J. Jiménez-Barbero, A. J. Bennet*, M. Sollogoub*, C. Rovira*, G. J Davies*, S. J. Williams*, “An epoxide intermediate in glycosidase catalysis”.ACS Central Science, 6, 5, 760–770 (2020). Commented by D. J. Vocadlo in ACS Cent. Sci. (see also press releases by the University of Barcelona and the University of Melbourne).
N. G. S. McGregor, M. Artola, A. Nin-Hill, D. Linzel, M. Haon, J. Reijngoud, A. Ram, M.-N. Rosso, J. D. C. Codée, G. P. van Wezel, J.-G. Berrin, C. Rovira*, H. S. Overkleeft*, G. J. Davies*. “Rational design and application of selective covalent inhibitors for the identification of retaining α-L-arabinofuranosidases”. Journal of the American Chemical Society, 142, 10, 4648-4662 (2020).
D. Tezé*, J. Coines, L. Raich, V. Kalichuk, C. Solleux, C. Tellier, C. André-Miral, B. Svensson*, C. Rovira*. “A single point mutation converts GH84 O-GlcNAc hydrolases into phosphorylases. Experimental and theoretical evidence”. Journal of the American Chemical Society, 142, 2120-2124 (2020).
R. Pequerul, J. Vera, J. Giménez-Dejoz, I. Crespo, J. Coines, S. Porté, C. Rovira, X. Parés, J. Farrés*. “Structural and kinetic features of aldehyde dehydrogenase 1A (ALDH1A) subfamily members, cancer stem markers active in retinoic acid biosynthesis”. Archives of Biochemistry and Biophysics. 681, 108256 (2020).
C. Rovira*, A. Males, G. J. Davies, S. J. Williams*. "Mannosidase mechanism: At the intersection of conformation and catalysis". Current Opinion in Structural Biology, 62, 79-92 (2020).
J. Coines, L. Raich, C. Rovira*. "Modeling catalytic reaction mechanisms in glycoside hydrolases”. Current Opinion in Chemical Biology, 53, 183-191 (2019).
2019
M. López-Martínez, M. López-Ortiz, M. E. Antinori, E. Wientjes, A. Nin-Hill, C. Rovira, R. Croce, I. Díez-Pérez, P. Gorostiza*, “Electrochemically gated long distance charge transport in photosystem I". Angewandte Chemie International Edition, 58, 13280-13284 (2019).
S. Savino, A. J. E. Borg, A. Dennig, M. Pfeiffer, F. de Giorgi, H. Weber, K. D. Dubey, C. Rovira, A. Mattevi*, B. Nidetzky*. “Deciphering the enzymatic mechanism of sugar ring contraction in UDP-apiose biosynthesis”. Nature Catalysis, 2, 1115–1123 (2019). Issue cover.
M. Artola, C. Hedberg, R. J. Rowland, L. Raich, K. Kytidou, L. Wu, A. Schaaf, M. J. Ferraz, G. A. van der Marel, J. D. C. Codée, C. Rovira, J. M. F. G. Aerts, G. J. Davies*, H. S. Overkleeft*. “α-D-Gal-cyclophellitol cyclosulfamidate is a Michaelis complex analog that stabilizes therapeutic lysosomal α-galactosidase A in Fabry disease”. Chemical Science, 10, 9233-9243 (2019).
This article is part of the themed collection: 2019 Chemical Science HOT Article Collection.
B. Wang*, Z. Cao, C. Rovira, J. Song, S. Shaik*, "Fenton-Derived OH Radicals Enable the MPnS Enzyme to Convert 2-Hydroxyethylphosphonate to Methylphosphonate: Insights from Ab Initio QM/MM MD Simulations". Journal of the American Chemical Society, 141, 9284−9291 (2019).
S. Schröder, C. de Boer, Casper, N. McGregor, R. Rowland, O. Moroz, E. Blagova, J. Reijngoud, M. Arentshorst, D. Osborn, M. Morant, E. Abbate, M. Stringer, K. Krogh, L. Raich, C. Rovira, J.-G. Berrin, G. van Wezel, A. Ram, B. Florea, G. van der Marel, J. Codée, K. Wilson, L. Wu, G. J. Davies*, H. S. Overkleeft*, “Dynamic and functional profiling of xylan-degrading enzymes in Aspergillus secretomes using activity-based probes". ACS Central Science, 5, 1067-1078 (2019).
B. Wang, P. H. Walton*, C. Rovira*. “Molecular mechanisms of oxygen activation and hydrogen peroxide formation in lytic polysaccharide monooxygenases”. ACS Catalysis. 9, 4958−4969 (2019).
V. A. Streltsov, S. Luang, A. Peisley, J. N. Varghese, J. R. Ketudat Cairns, S. Fort, M. Hijnen, I. Tvaroška, A. Ardá, J. Jiménez-Barbero, M. Alfonso-Prieto, C. Rovira, F. Mendoza, L. Tiessler-Sala, J.-E. Sánchez-Aparicio, J. Rodríguez-Guerra, J. M. Lluch, J.-D. Maréchal, L. Masgrau, M. Hrmova*. "Discovery of processive catalysis by an exo-hydrolase with a pocket-shaped active site". Nature Communications, 10, 2222 (2019).
S. Alonso-Gil, J. Coines, I. André*, C. Rovira*. “Conformational itinerary of sucrose during hydrolysis by retaining amylosucrase”. Frontiers of Chemistry, 7, 269 (2019). Article collection Challenges in Computational Enzymology.
G. Maleeva, D. Wutz, K. Rustler, A. Nin-Hill, M. Alfonso-Prieto*, E. Petukhova, A. Bautista-Barrufet, A. Gomila-Juaneda, P. Scholze, F. Peiretti, C. Rovira, B. König, P. Gorostiza, P. Bregestovski*. “A photoswitchable GABA receptor channel blocker”. British Journal of Pharmacology, 176, 2661-2677 (2019).
J. Coines, S. Acosta-Gutierrez, I. Bodrenko, C. Rovira, M. Ceccarelli*. “Glucose transport via the Pseudomonads porin OprB. Implications for the design of Trojan-horse antinfectives”. Physical Chemistry Chemical Physics, 21, 8457 – 8463 (2019).
2018
A. Lagunas, A. Guerra-Castellano, A. Nin-Hill, I. Díaz-Moreno, M. A. de la Rosa, J. Samitier, C. Rovira, P. Gorostiza*. “Long distance electron transfer through the aqueous solution between redox partner proteins”. Nature Communications, 9, 5157 (2018). News IBEC.
K. Bilyard, H. Bailey, L. Raich, M. Gafitescu, T. Machida, J. Iglesias-Fernández, S. S. Lee, C. D. Spicer, C. Rovira, W. W. Yue*, B. G. Davis*. "Palladium-mediated enzyme activation suggests multiphase initiation of glycogenesis". Nature, 563, 235–240 (2018). News BSC. News UB.
D. M. Chevrier, L. Raich, C. Rovira, A. Das, Z. Luo, Q. Yao, A. Chatt, J. Xie, R. Jin, J. Akola, P. Zhang* “Molecular-scale ligand effects in small gold-thiolate nanoclusters”. Journal of the American Chemical Society, 140, 15430–15436 (2018).
J. Coines, M. Alfonso-Prieto, X. Biarnés, A. Planas, C. Rovira*. “Oxazoline or oxazolinium ion? the protonation state and confor mation of the reactionintermediate of chitinase enzymes revisited”. Chemistry – A European Journal, 24, 19258 – 19265 (2018).
M. de las Rivas, E. J. P. Daniel, H. Coelho, E. Lira-Navarrete, L. Raich, I. Compañón, A. Diniz, L. Lagartera, J. Jiménez-Barbero, H. Clausen, C. Rovira, F. Marcelo, F. Corzana, T. A. Gerken*, R. Hurtado-Guerrero*. “Structural and mechanistic insights into the catalytic domain-mediated short-range glycosylation preferences of GalNAc-T4”. ACS Central Science, 4, 1274–1290 (2018).
B. Wang, I. Fita, C. Rovira*. “Theory uncovers the role of the methionine−tyrosine−tryptophan radical adduct in the catalase reaction of KatGs: O2 release mediated by proton-coupled electron transfer”. Chemistry – A European Journal 24, 5388-5395 (2018). Editorially selected as 'Hot Article'.
B. Wang, E. M. Johnston, P. Li, S. Shaik, G. J. Davies, P. H. Walton, C. Rovira*, "QM/MM studies into the H2O2-dependent activity of lytic polysaccharide monooxygenases: evidence for the formation of a caged hydroxyl radical intermediate". ACS Catalysis 8, 1346–1351 (2018).
L. Raich*, H. Santos, J. C Gomes, M. T. Rodrigues, R. Galaverna, M. N. Eberlin*, F. Coelho*, C. Rovira, A. Moyano*. "Can an alcohol act as an acid/basecatalyst in water solution? An experimental and theoretical study of imidazolecatalysis of the aqueous Morita–Baylis–Hillman reaction". ACS Catalysis 8, 1703–1714 (2018).
A. Gandioso, R. Bresolí-Obach, A. Nin-Hill, M. Bosch, M. Palau, A. Galindo, S. Contreras, C. Rovira, S. Nonell, Vicente Marchán*. "Redesigning the coumarin scaffold into small bright fluorophores with far-red to NIR emission and large Stokes’ shifts useful for cell imaging". Journal of Organic Chemistry. 3, 1185-1195 (2018).
M. Tersa, L. Raich, D. Albesa-Jové, B. Trastoy, J. Prandi, M. Gilleron, C. Rovira, M. E. Guerin*. “The molecular mechanism of substrate recognition and catalysis of the membrane acyltransferase PatA from mycobacteria”. ACS Chemical Biology 13, 131–140 (2018).
2017
J. Dadová, K.-J. Wu, P. G. Isenegger, J. C. Errey, G. J. L. Bernardes, J. M. Chalker, L. Raich, C. Rovira, B. G. Davis*. “Precise probing of residue roles by post-translational β,γ-C,N aza-Michael mutagenesis in enzyme active sites.” ACS Central Science, 3, 1168–1173 (2017).
T. Belz, Y. Jin, J. Coines, C. Rovira*, G. J. Davies*, S. J. Williams*. “An atypical interaction explains the high-affinity of a non-hydrolyzable S-linked 1,6-α-mannanase inhibitor”. Chemical Communications. 53, 9238-9241 (2017).
M. Artola, L. Wu, M. J. Ferraz, C.-L. Kuo, L. Raich, I. Z. Breen, W. A. Offen, J. D. C. Codée, G. A. van der Marel, C. Rovira, J. M. F. G. Aerts, G. J. Davies*, H. S. Overkleeft*. “1,6-cyclophellitol cyclosulfates: a new class of irreversible glycosidase inhibitor”. ACS Central Science, 3, 784–793 (2017).
J. Iglesias-Fernández, S. M. Hancock, S. S. Lee, M. Khan, J. Kirkpatrick, N. J. Oldham, K. McAuley, A. Fordham-Skelton, C. Rovira*, B. G. Davis*. “A Front-Face ‘SNi synthase’ engineered from a retaining ‘double-SN2’ hydrolase”. Nature Chemical Biology, 13, 874–881 (2017). News UB, News RES
A. Males, L. Raich, S. J. Williams, C. Rovira*, G. J. Davies*. “Conformational analysis of the mannosidase inhibitor kifunensine: a quantum mechanical and structural approach”. Chembiochem, 18, 1496–1501 (2017).
T. J. M. Beenakker, D. P. A. Wander, W. A. Offen, M. Artola, L. Raich, M. J. Ferraz, K.-Y. Li, J. H. P. M. Houben, E. R. van Rijssel, T. Hansen, G. A. van der Marel, J. D. C. Codée, J. M. F. G. Aerts, C. Rovira, G. J. Davies*, H. S. Overkleeft*. “Carba-cyclophellitols are neutral retaining glucosidase inhibitors”. Journal of the American Chemical Society, 139, 6534–6537 (2017).
A. Gandioso, M. Palau, A. Nin-Hill, I. Melnyk, C. Rovira, S. Nonell, D. Velasco, J. García-Amorós, V. Marchán*. “Sequential uncaging withgreen light can be achieved by fine-tuning the structure of a dicyanocoumarinchromophore”. ChemistryOpen. 6, 375–384 (2017).
M. Machuqueiro, B. Victor, J. Switala, J. Villanueva, C. Rovira, I. Fita, P. C. Loewen*. ”The catalase activity of catalase-peroxidases is modulated by changes in the pKa of the distal histidine”. Biochemistry, 56, 2271–2281 (2017).
V. Rojas-Cervellera, L. Raich, J. Akola, C. Rovira*. “The molecular mechanism of the ligand exchange reaction of an antibody against a glutathione-coated gold cluster”. Nanoscale, 9, 3121-3127 (2017).
M. Petricevic, L. F. Sobala, P. Z. Fernandes, L. Raich, A. J. Thompson, G. Bernardo-Seisdedos, O. Millet, S. Zhu, M. Sollogoub, J. Jiménez-Barbero, C. Rovira*, G. J. Davies*, S. J. Williams*. “Contribution of shape and charge to the inhibitionof a family GH99 endo-alpha-1,2-mannanase”. Journal of the American Chemical Society, 139, 1089–1097 (2017).
S. Alonso-Gil, A. Males, P. Z. Fernandes, S. J. Williams, G. J. Davies*, C. Rovira*. Computational design of experiment unveils the conformational reaction coordinate of GH125 α‑mannosidases. Journal of the American Chemical Society, 139, 1085–1088 (2017).
2016
Y. Jin, M. Petricevic, A. John, L. Raich, H. Jenkins, L. Portela De Souza, F. Cuskin, H. J. Gilbert, C. Rovira*, E. D. Goddard-Borger*, S. J. Williams*, G. J. Davies*. “A β-mannannase with a lysozyme fold and a novel molecular catalytic mechanism”. ACS Central Science, 2, 896–903 (2016).
M. Alfonso-Prieto*, C. Rovira*. “Modeling reactivity in metalloproteins: hydrogen peroxide decomposition by heme enzymes” in Simulating Enzyme Reactivity, ed: I. Tuñón and V. Moliner, Royal Society of Chemistry, Cambridge (UK). Chapter 14, pp. 453-480 (2016).
O. Brun, J. Agramunt, L. Raich, C. Rovira, E. Pedroso, A. Grandas*. “Selective derivatization of N-terminal cysteines using cyclopentenediones”. Organic Letters, 18, 4836-4839 (2016).
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, Methods in Enzymology, Vol. 577, Burlington: Academic Press, 2016, pp. 159-183.577, 159-183 (2016).
L. Raich, V. Borodkin, W. Fang, J. Castro-López, D. van Aalten*, R. Hurtado-Guerrero*, C. Rovira*. A trapped covalent intermediate of a glycoside hydrolase on the pathwayto transglycosylation. Insights from experiments and quantum mechanics/molecular mechanics simulations. Journal of the American Chemical Society, 138, 3325−3332 (2016). Press release (in Spanish)
A. Ardèvol, J. Iglesias-Fernández, V. Rojas-Cervellera, C. Rovira*. “The reaction mechanism of retaining glycosyltransferases”. Biochemical Society Transactions. 44, 51-60 (2016).
2015
J. Agirre*, J. Iglesias-Fernández, C. Rovira, G. J. Davies, K. Wilson, K. Cowtan*. “Privateer: a software for conformational validation of cyclic carbohydrate structures”. Nature Structural and Molecular Biology. 22, 833-834 (2015).
P. J. Reilly*, C. Rovira. “Computational studies of glycoside, carboxylic ester, and thioester hydrolases mechanisms. A review”. Industrial & Engineering Chemistry Research. 54, 10138-10161 (2015). Doraiswami Ramkrishna special issue.
L. A. Espinosa Leal, A. Karpenko, S. Swasey, E. G. Gwinn, V. Rojas-Cervellera, C. Rovira, O. Lopez-Acevedo*. “The role of hydrogen bonds in the stabilization of silver-mediated cytosine tetramers”. Journal of Physical Chemistry Letters. 6, 4061−4066 (2015).
V. Rojas-Cervellera, C. Rovira, J. Akola*. “How does the water solvent and glutathione ligands affect the structure and the electronic properties of Au25(SR)18-?” Journal of Physical Chemistry Letters, 6, 3859-3865 (2015).
A. Tankrathok, J. Iglesias-Fernández, R. J. Williams, S. Pengthaisong, S. Baiya, Z. Hakki, R. C. Robinson, M. Hrmova, C. Rovira*, S. J. Williams*, J. R. Ketudat Cairns*. “A single glycosidase harnesses different pyranoside ring transition state conformations for hydrolysis of mannosides and glucosides.” ACS Catalysis, 5, 6041-6051 (2015).
P. Campomanes, U. Rothlisberger, M- Alfonso-Prieto, C. Rovira*. “The molecular mechanism of the catalase-like activity of horseradish peroxidase.” Journal of the American Chemical Society, 137, 11170-11178 (2015).
A. Ardèvol, C. Rovira*. “Reaction mechanisms in carbohydrate-active enzymes: glycosyl hydrolases and glycosyltransferases. Insights from ab initio QM/MM molecular dynamics simulations.” Journal of the American Chemical Society, 137, 7528-7547 (2015). Perspective article. Editor’s Choice & JACS Spotlight.
E. Lira-Navarrete, M. de las Rivas, I. Compañón, M. C. Pallarés, Y. Kong, J. Iglesias-Fernández, G. J. L. Bernardes, J. M. Peregrina, C. Rovira, P. Bernadó, P. Bruscolini, H. Clausen, A. Lostao, F. Corzana, R. Hurtado-Guerrero*. “Dynamic interplay between catalytic and lectin domains of GalNAc-transferases modulates protein O-glycosylation”. Nature Communications, 6, 6937 (2015).
A. J. Thompson, G. Speciale, J. Iglesias-Fernández, Z. Hakki, T. Belz, A. Cartmell, R. J. Spears, E. Chandler, J. Stepper, H. J. Gilbert, C. Rovira*, S. J. Williams*, G. J. Davies*. “Evidence for a boat conformation at the transition state of GH76 a-1,6-mannanases; key enzymes in bacterial and fungal mannoprotein metabolism”.Angewandte Chemie International Edition, 54, 5378-5382 (2015).
A. De Petris, M. E. Crestoni, A. Pirolli, C. Rovira, J. Iglesias-Fernández, B. Chiavarino, R. Ragno*, S. Fornarini*. “Binding of azole drugs to heme: A combined MS/MS and computational approach”. Polyhedron, 90, 245–251 (2015).
J. Iglesias-Fernández, L. Raich, A. Ardèvol, C. Rovira*. “The complete conformational free energy landscape of β-xylose reveals a two-fold catalytic itinerary for β-xylanases”. Chemical Science, 6, 1167-1177 (2015).
2014
E. Lira-Navarrete, J. Iglesias-Fernández, W. F. Zandberg, I. Compañón, Y. Kong, F. Corzana, B. M. Pinto, H. Clausen, J. M. Peregrina, D. Vocadlo, C. Rovira*, R. Hurtado-Guerrero*. “Combined structural snapshots and metadynamics reveal a substrate-guided front-face reaction for polypeptide GalNAc-transferase T2”. Angewandte Chemie International Edition, 53, 8206-8210 (2014).
D. Cantu, A. Ardèvol, C. Rovira, P. Reilly*. Molecular mechanism of a hotdog-fold Acyl-CoA thioesterase. Chemistry – A European Journal, 20, 9045–9051 (2014).
P. C. Loewen, X. Carpena, P. Vidossich, I. Fita*, C. Rovira*. “An ionizable triptophane residue imparts catalase activity to a peroxidase core”. Journal of the American Chemical Society, 136, 7249−7252 (2014). Highlighted by the editor (JACS Spotlight).
P. Vidossich, P. C. Loewen, X. Carpena, G. Fiorin, I. Fita, C. Rovira*. “Binding of the antitubercular pro-drug isoniazid in the heme access channel of catalase-peroxidase (KatG). A combined structural and metadynamics investigation”. Journal of Physical Chemistry B, 118, 2924–2931 (2014).
A. Bautista-Barrufet,* F. López-Gallego, V. Rojas-Cervellera, C. Rovira, M. A. Pericàs, J. M. Guisán, P. Gorostiza*. “Optical control of enzyme enantioselectivity in solid phase”. ACS Catalysis. 4, 1004−1009 (2014).
A. Díaz-Rodríguez, J. Iglesias-Fernández, C. Rovira, V. Gotor-Fernández*. Enantioselective preparation of δ-valerolactones using horse liver alcohol dehydrogenase. ChemCatChem. 6, 977–980 (2014).
R. J. Williams, J. Iglesias-Fernández, J. Stepper, A. Jackson, A. J. Thompson, E. C. Lowe, J. M. White, H. J. Gilbert, C. Rovira*, G. J. Davies*, S. J. Williams*. Combined inhibitor free-energy landscape and structural analysis reports on the mannosidase conformational coordinate. Angewandte Chemie International Edition, 53, 1087-1091 (2014).
2013
M. Unno, A. Ardèvol, C. Rovira, M. Ikeda-Saito*. “Structures of the substrate-free and the product-bound forms of HmuO, a heme oxygenase from Corynebacterium diphtheriae: X-ray crystallography and molecular dynamics investigation”. The Journal of Biological Chemistry. 288, 34443-34458 (2013). Editorially selected as “Paper of the Week”.
A. Tankrathok, J. Iglesias-Fernández, S. Luang, R. C. Robinson, A. Kimura, C. Rovira, M. Hrmova, J. Ketudat Cairns*. “Structural analysis and insights into the glycon specificity of the rice GH1 Os7BGlu26 β-D-mannosidase”. Acta Crystallographica Section D. 69, 2124-2135 (2013).
V. Rojas-Cervellera, A. Ardèvol, M. Boero, A. Planas, C. Rovira*. “Formation of a covalent glycosyl-enzyme species in a retaining glycosyltransferase”. Chemistry–A European Journal. 42, 14018–14023 (2013). Section cover.
C. Rovira. “The description of electronic processes inside proteins from Car–Parrinello molecular dynamics: chemical transformations.” WIREs Computational Molecular Science, 3, 393-407 (2013).
2012
V. Rojas, E. Giralt, C. Rovira*. “Staple motifs, initial steps in the formation of thiolate-protected gold nanoparticles: How do they form?.” Inorganic Chemistry. 51, 11422–11429 (2012).
A. J. Thompson, J. Dabin, J. Iglesias-Fernández, A. Ardèvol, Z. Dinev, S. J. Williams, O. Bande, A. Siriwardena, C. Moreland, T.-C. Hu, D. K. Smith, H. J. Gilbert, C. Rovira*, G. J. Davies*. “The reaction coordinate of a bacterial GH47 α-mannosidase: a combined quantum mechanical and structural approach.” Angewandte Chemie International Edition. 51, 10997-11001 (2012). Editorially rated as Very Important Paper (VIP). Highlighted in ChemViews Magazine
P. Vidossich, M. Alfonso-Prieto, C. Rovira*. “Catalases versus peroxidases: DFT investigation of H2O2 oxidation in models systems and implications for heme protein engineering”. Journal of Inorganic Biochemistry. 117, 292-297 (2012).
C. Cazorla*, V. Rojas-Cervellera, C. Rovira. “Calcium-based functionalization of carbon nanostructures for peptide immobilization in aqueous media”. Journal of Materials Chemistry. 22, 19684-19693 (2012).
M. Alfonso-Prieto, P. Vidossich, C. Rovira*. “The reaction mechanisms of heme catalases: An atomistc view by ab initio molecular dynamics”. Archives of Biochemistry and Biophysics. 525, 121-130 (2012).
G. J. Davies*, A. Planas, C. Rovira*. "Conformational analyses of the reaction coordinate of glycosidases”. Accounts of Chemical Research. 45, 308–316 (2012).
2011
F. X. Ruiz, S. Porté, O. Gallego, A. Moro, A. Ardèvol, A. Del Río, C. Rovira, J. Farrés, X. Parés*. “Retinaldehyde is a substrate for human aldo-keto reductases of the 1C subfamily”. Biochemical Journal. 440, 335-344 (2011).
A. Ardèvol, C. Rovira*. “The molecular mechanism of enzymatic glycosyl transfer with retention of configuration: evidence for a short-lived oxocarbenium ion-like species”. Angewandte Chemie International Edition. 50, 10897-10901 (2011). Editorially rated as Very Important Paper, VIP.
SUSCHEM (Plataforma tecnológica Española de Química Sostenible) prize 2012 to A. Ardèvol for the best chemistry paper published in 2011 by a PhD student.
X. Biarnés, A. Ardèvol, J. Iglesias-Fernández, A. Planas, C. Rovira*. “Catalytic itinerary in 1,3-1,4-ß-glucanase unraveled by QM/MM metadynamics. Charge is not yet fully developed at the oxocarbenium ion-like transition state". Journal of the American Chemical Society.133, 20301-9 (2011).
M. Alfonso-Prieto, H. Oberhofer, M. L. Klein, C. Rovira*, J. Blumberger*. “Proton transfer drives protein radical formation in Helicobacter pylori catalase but not in Penicillium vitale catalase”. Journal of the American Chemical Society. 133, 4285-98 (2011).
N. Kumar, M. Alfonso-Prieto, C. Rovira, P. Lodowski, M. Jaworska, P. M. Kozlowski*. “Role of the axial Base in the modulation of the cob(I)alamin electronic properties: insight from QM/MM, DFT, and CASSCF calculations”. Journal of Chemical Theory and Computation. 7, 1541-1551 (2011).
F. X. Ruiz, A. Moro, O. Gallego, A. Ardèvol, C. Rovira, J. M. Petrash, X. Parés, J. Farrés*. “Human and rodent aldo-keto reductases from the AKR1B subfamily and their specificity with retinaldehyde”. Chemico-Biological Interactions. 191, 199-205 (2011).
P. Vidossich*, X. Carpena, P. C. Loewen, I. Fita, C. Rovira*. “Oxygen binding to catalase-peroxidase”. Journal of Physical Chemistry Letters. 2, 196-200 (2011).
T. Addington, B. Calisto, M. Alfonso-Prieto, C. Rovira, I. Fita, A. Planas*. "Reengineering specificity in 1,3-1,4-β-glucanase to accept branched xyloglucan substrates". Proteins. 79, 365–375 (2011).
2010
A. El-Ghayoury, C. Mézière, S. Simonov, L. Zorina, M. Cobián, E. Canadell, C. Rovira, B. Náfrádi, B. Sipos, L. Forró, P. Batail*. "A neutral-zwitterionic molecular solid". Chemistry-A European Journal. 16, 14051-14059 (2010).
A. Ardèvol, X. Biarnés, A. Planas, C. Rovira*. "The conformational free energy landscape of β-D-mannopyranose. Evidence for a 1S5 – B2,5 – OS2 catalytic itinerary in β-mannosidases". Journal of the American Chemical Society. 132, 16058-16065 (2010).
J. J. Valle-Delgado, M. Alfonso-Prieto, N. S. de Groot, S. Ventura, J. Samitier, C. Rovira, X. Fernández-Busquets*. "Modulation of Aβ42 fibrillogenesis by glycosaminoglycan structure". The FASEB Journal. 24, 4250-4261 (2010).
T. P. Nygaard, M. Alfonso-Prieto, G. H. Peters, M. Ø. Jensen, C. Rovira*. "Substrate Recognition in the Escherichia coli Ammonia Channel AmtB: A QM/MM Investigation". Journal of Physical Chemistry B. 114, 11859-11865 (2010).
M. Alfonso-Prieto, X. Biarnés, M. Kumar, C. Rovira, P. M. Kozlowski*. "Reductive cleavage mechanism of Co−C Bond in cobalamin-dependent methionine synthase". Journal of Physical Chemistry B. 114, 12965-12971 (2010).
P. Vidossich, M. Alfonso-Prieto, X. Carpena, I. Fita, P. C. Loewen, C. Rovira*. "The dynamic role of distal side residues in heme hydroperoxidase catalysis. Interplay between X-ray crystallography and ab initio MD simulations". Archives of Biochemistry and Biophysics. 500, 37-44 (2010). Invited article.
L. Petersen, A. Ardèvol, C. Rovira, P. Reilly*. "Molecular Mechanism of the Glycosylation Step Catalyzed by Golgi α-Mannosidase II. A QM/MM Metadynamics Investigation". Journal of the American Chemical Society. 132, 8291-8300 (2010).
P. Vidossich, G. Fiorin, M. Alfonso-Prieto, E. Derat, S. Shaik*, C. Rovira*. "On the role of water in peroxidase catalysis: A theoretical investigation of HRP compound I formation". Journal of Physical Chemistry B. 114, 5161-5169 (2010). Highlighted by the Editor (Editor's choice).
A. Lammerts van Bueren, A. Ardèvol, J. Fayers-Kerr, B. Luo, Y. Zhang, M. Sollogoub, Y. Blériot, C. Rovira, G. J. Davies*. "Analysis of the reaction coordinate of α-L-fucosidases: a combined structural and quantum mechanical approach". Journal of the American Chemical Society. 132, 1804-1806 (2010).
X. Biarnés, A. Ardèvol, A. Planas, C. Rovira*. "Substrate conformational changes in glycoside hydrolase catalysis. A first principles molecular dynamics study". Biocatalysis and Biotransformation. 28, 33-40 (2010). Invited article.
2009
X. Carpena, P. Vidossich, K. Schroettner, B. M. Calisto, S. Banerjee, J. Stampler, M. Soudi, P. G. Furtmüller, C. Rovira, I. Fita, C. Obinger*. "Essential role of proximal histidine-asparagine interaction in mammalian peroxidases". Journal of Biological Chemistry. 284, 25929-25937 (2009).
M. Alfonso-Prieto, X. Biarnés, P. Vidossich, C. Rovira*. "The molecular mechanism of the catalase reaction". Journal of the American Chemical Society. 131, 11751–11761 (2009).
L. Petersen, A. Ardèvol, C. Rovira, P. Reilly*. "Mechanism of cellulose hydrolysis by inverting GH8 endoglucanases: A QM/MM metadynamics study". Journal of Physical Chemistry B. 113, 7331–7339 (2009).
F. Xavier Ruiz, O. Gallego, A. Ardèvol, A. Moro, M. Domínguez, R. Alvarez, A. R. de Lera, C. Rovira, I. Fita, X. Parés, J. Farrés*. “Ring-oxidized retinoid specificity and retinoic acid signaling of aldo-keto reductase AKR1B10”. Chemico-Biological Interactions. 178, 171-177 (2009).
2008
M. Alfonso-Prieto, P. Vidossich, A. Rodríguez-Fortea, X. Carpena, I. Fita, P. C. Loewen, C. Rovira*. “Electronic state of the molecular oxygen released by catalase”. Journal of Physical Chemistry A. 112, 12842–12848 (2008). Sason Shaik Festschrift Special Issue.
B. Chiavarino, M. E. Crestoni, S. Fornarini*, C. Rovira*. “Unravelling the intrinsic features of NO binding to iron(II)- and iron(III)-hemes". Inorganic Chemistry. 47, 7792-7801 (2008).
I. Degtyarenko, X. Biarnés, R. M. Nieminen, C. Rovira*. “Density-functional molecular dynamics studies of biologically relevant iron and cobalt complexes with macrocyclic ligands”. Coordination Chemistry Reviews. 252, 1497–1513 (2008). Invited article.
2007
O. Gallego, F. X.Ruiz, A. Ardèvol, M. Domínguez, R. Àlvarez, A. R. de Lera, C. Rovira, J. Farrés, I. Fita, X. Parés*. “Structural basis for the high all-trans-retinaldehyde reductase activity of the tumor marker AKR1B10”. Proceedings of the National Academy of Sciences USA. 104, 20764-20769 (2007).
P. Vidossich, M. Alfonso-Prieto, X. Carpena, P. C. Loewen, I. Fita, C. Rovira*. “Versatility of the electronic structure of compound I in catalase-peroxidases (KatGs)”.Journal of the American Chemical Society. 129, 13436-13446 (2007).
X. Biarnés, A. Ardèvol, A. Planas, C. Rovira*, A. Laio, M. Parrinello. "The conformational free energy landscape of b-D-glucopyranose. Implications for substrate preactivation in b-glucoside hydrolases”. Journal of the American Chemical Society. 129, 10686-10693 (2007).
E. Derat, S. Shaik*, C. Rovira, P. Vidossich, M. Alfonso-Prieto. “The effect of a water molecule on the mechanism of formation of Compound 0 in HRP”. Journal of the American Chemical Society. 129, 6346-6347 (2007).
M. Alfonso-Prieto, A. Borovik, X. Carpena, G. Murshudov, W. Melik-Adamyan, I. Fita, C. Rovira*, P. C. Loewen*. “The structures and electronic configuration of compound I intermediates of Helicobacter pylori and Penicillium vitale catalases determined by X-Ray crystallography and QM/MM DFT calculations". Journal of the American Chemical Society. 129, 4193-4205 (2007).
C. Rovira*, P. M. Kozlowski*. "First principles study of coenzyme B12. Crystal packing forces effect on axial bond lengths”. Journal of Physical Chemistry B. 111, 3251-3257 (2007).
B. Chiavarino, M. E. Crestoni, S. Fornarini*, C. Rovira*. “Protonated heme”. Chemistry-A European Journal. 13, 776-785 (2007).
2006
A. Rodríguez-Fortea, C. Rovira, P. Ordejón, C. Hérold, P. Lagrange, E. Canadell*. "Electronic structure and charge transfer in the ternary intercalated graphite b-KS0.25C3". Inorganic Chemistry. 45, 9387-9393 (2006).
T. P. Nygaard, C. Rovira, G. H. Peters, M. Ø. Jensen*. “Ammonium recruitment and ammonia transport by E.coli ammonia channel AmtB”. Biophysical Journal. 91, 4401-4412 (2006).
I. Degtyarenko, R. M. Nieminen, C. Rovira*. “Structure and dynamics of dioxygen bound to cobalt and iron heme”. Biophysical Journal. 91, 2024-2034 (2006).
X. Biarnés, J. Nieto, A. Planas, C. Rovira*. “Substrate distortion in the Michaelis complex of Bacillus 1,3-1,4-beta-glucanase. Insight from first principles molecular dynamics simulations”. Journal of Biological Chemistry. 281, 1432-1441 (2006).
C. Rovira*, M. Alfonso-Prieto, X. Biarnés, I. Fita, P. Loewen. “A first principles study of the binding of formic acid in catalase complementing high resolution X-ray structures”. Chemical Physics. 323, 129-137 (2006). Invited article.
2005
C. Rovira. “Structure, protonation state and dynamics of the compound II intermediate of catalase. ChemPhysChem. 6, 1-8 (2005). Michele Parrinello Festschrift Special Issue
M. Ø. Jensen*, U. Röthlisberger, C. Rovira. “Hydroxide and proton migration in aquaporins”. Biophysical Journal. 89, 1744-1759 (2005).
2004
C. Rovira*, X. Biarnés, K. Kunc. “Structure-energy relations in methylcobalamin with and without bound axial base”. Inorganic Chemistry. 43, 6628-6632 (2004).
P. C. Loewen*, X. Carpena, R. Perez-Luque, C. Rovira, R. Haas, S. Odenbreit, P. Nichols, I. Fita. “Structure of Helicobacter pylori catalase, with and without formic acid bound, at 1.6 Å resolution”. Biochemistry. 43, 3089-3103 (2004).
D. A. Scherlis, Y. J. Lee, C. Rovira, S. Adams, R. M. Nieminen, P. Ordejón, E. Canadell*. “Concerning the origin of superstructures in hydrogen molybdenum bronzes HxMoO3”. Solid State Ionics. 168, 291-298 (2004).
2003
S. A. Baudron, P. Batail*, C. Rovira, E. Canadell, R. Clérac. “Interdependence of redox state, hydrogen bonding, anion recognition and charge partition in crystals of (EDT-TTF-CONHMe)6 [Re6Se8(CN)6] (CH3CN)2(CH2Cl2)2 “. Chemical Communications. 1820-1821 (2003).
C. Rovira. “Role of the His64 residue on the properties of the Fe-CO and Fe-O2 bonds in myoglobin. A CHARMM/DFT study”. Theochem: Journal of Molecular Structure. 632, 309-321 (2003). Invited article.
C. Rovira*, I. Fita. “The proximal hydrogen bonded residue controls the stability of the compound II intermediate in peroxidases and catalases”. Journal of Physical Chemistry B. 107, 5300-5305 (2003).
C. Rovira. “On the structure and dynamics of the Fe-CO bond in myoglobin”. Journal of Physics: Condensed Matter. 15, 1809-1822 (2003).
2002
C. Rovira*, K. Kunc, M. Parrinello. "Protonation state of the equatorial ligands and dynamics of the OH...O units in a cobaloxime biomimetic". Inorganic Chemistry. 41, 4810-4814 (2002).
C. Rovira, J. J. Novoa, J.-L. Mozos, P. Ordejón, E. Canadell*. "First principles study of the neutral molecular metal Ni(tmdt)2". Physical Review B, 65, 81104-81108 (2002).
2001
C. Rovira*, J. J. Novoa, P. Ballone. Hydrogen bonding and collective proton modes in clusters and periodic layers of squaric acid: a density functional study. The Journal of Chemical Physics. 115, 6406-6417 (2001).
C. Rovira*, B. Schulze, M. Eichinger, J. D. Evanseck and M. Parrinello. "Influence of the heme pocket conformation on the structure and vibrations of the Fe-CO bond in myoglobin. A QM/MM density functional study". Biophysical Journal, 81, 435-445 (2001).
C. Rovira*, J. J. Novoa*. "A first principles computation of the low-energy polymorphic forms of the acetic acid crystal. A test of the atom-atom force field predictions". The Journal of Physical Chemistry B, 105, 1710-1719 (2001).
C. Rovira, K. Kunc, J. Hutter, M. Parrinello*. "Structural and Electronic Properties of Cobalt-corrole, Cobalt-corrin and Cobalt-porphyrin". Inorganic Chemistry, 40, 11-17 (2001).
I. Garzón, E. Artacho, M. R. Beltrán, A. García, J. Junquera, K. Michaelian, P. Ordejón, C. Rovira, D. Sánchez-Portal, J. M. Soler*. "Hybrid DNA-gold nanostructured materials: an ab initio approach?". Nanotechnology, 12, 126-131 (2001).
2000
I. Garzón, C. Rovira, K. Michaelian, M. R. Beltrán, P. Ordejón, J. Junquera, D. Sánchez-Portal, E. Artacho, J. M. Soler*. "Do thiols merely passivate gold nanoclusters?". Physical Review Letters, 85, 5250-5251 (2000).
C. Rovira*, J. J. Novoa*. "A density functional study of crystalline acetic acid and its proton transfer polymorphic forms". The Journal of Chemical Physics, 113, 9208-9216 (2000).
D. Braga, F. Grepioni, F. Mota, C. Rovira, J. J. Novoa*. "Inter-anionic O-H...O interactions: a solid state and computational study of the ring and chain motifs". Chemistry - A European Journal, 6, 4536-4551 (2000).
C. Rovira, M. Parrinello*. "First principles molecular dynamics simulations of models for the myoglobin active center". International Journal of Quantum Chemistry, 80, 1172-1180 (2000).
M. Kaupp*, C. Rovira, M. Parrinello. "Density functional study of 17O NMR chemical shift and nuclear quadrupole coupling tensors in oxyheme model complexes". The Journal of Physical Chemistry B, 104, 5200-5208 (2000).
C. Rovira, M. Parrinello*. "Harmonic and anharmonic dynamics of Fe-CO and Fe-O2 in heme models". Biophysical Journal, 78, 93-100 (2000).
1999
C. Massobrio*, P. Rabu, M. Drillon, C. Rovira. "Structural Properties, Electron Localization and Magnetic Behavior of Copper Hydroxonitrate: A Density Functional Study". The Journal of Physical Chemistry B, 103, 9387-9391 (1999). Cover issue.
C. Rovira, P. Carloni*, M. Parrinello. "The iron-sulfur bond in cytochrome c". The Journal of Physical Chemistry B, 103, 7031-7035 (1999).
C. Rovira, J. J. Novoa*. "Strength and direccionality of the S...S intermolecular interactions present in TTF - based molecular crystals. A combined statistical and ab initio study". Chemistry-A European Journal, 5, 3689-3697 (1999).
C. Rovira, M. Parrinello. "Factors influencing ligand binding properties of heme models. A first principles study of picket fence and protoheme complexes". Chemistry-A European Journal, 5, 250-262 (1999).
1998
R. P. Shibaeva, S. S. Khasanov, B. Z. Narymbetov, L. V. Zorina, L. P. Rozenberg, A. V. Bazhenov, N. D. Kushch, E. B. Yagubskii, C. Rovira, E. Canadell*. "Low temperature crystal and electronic structures of the (BEDO-TTF)2Cl1.28(H3O)0.28. 2.44H2O stable molecular metal". Journal of Materials Chemistry, 8, 1151-1156 (1998).
C. Rovira, K. Kunc, J. Hutter, P. Ballone, M. Parrinello*. "A comparative study of O2, CO and NO binding to iron-porphyrin". International Journal of Quantum Chemistry, 69, 31-35 (1998).
C. Rovira, M. Parrinello*. "Oxygen binding to iron-porphyrin. A density functionalstudy using both LSD and LSD+GC schemes". International Journal of Quantum Chemistry, 70, 387-394 (1998).
1997
C. Rovira, K. Kunc, J. Hutter, P. Ballone, M. Parrinello*. "Equilibrium structures and energy of iron-porphyrin complexes. A density functional study". The Journal of Physical Chemistry A, 101, 8914-8925 (1997).
C. Rovira, P. Ballone, M. Parrinello*. "A density functional study of iron-porphyrin complexes". Chemical Physics Letters, 271, 140-150 (1997).
C. Rovira, J. J. Novoa*. "Strength and direccionality of the C(sp3)-H...S(sp3) interaction. An ab initio study using the H2S...CH4 model complex". Chemical Physics Letters, 279, 247-250 (1997).
1996
C. Faulmann, A. Errami, B. Donnadieu, I. Malfant, J.-P. Legros, P. Cassoux, C. Rovira, E. Canadell*. "Metal Complexes of 1,2-Dithiolate Ligands, 5,6-dihydro-1,4-dithiin-2,3- dithiolato (dddt2-), 5,7-dihydro-1,4,6-trithiin-2,3-dithiolato (dtdt2-) and 2-thioxo-1,3-dithia-4,5-dithiolato (dmit2-). Synthesis, Electrochemical Studies, Crystal and Electronic Structures, and Conducting Properties". Inorganic Chemistry, 35, 3856 (1996).
L. A. Kushch, S. V. Konovalikhin, L. I. Buravov, A. G. Khomenko, G. V. Shilov, K. Van, O. A. Dyachenko, E. B. Yagubskii, C. Rovira, E. Canadell*. "Stable molecular metal [Pd(dddt)2]. Ag1.54Br3.50: Synthesis, crystal structure, transport properties and electronic band structure". Journal de Physique I, 6, 1555 (1996).
J. J. Novoa*, M. Planas, C. Rovira. "On the use of the Counterpoise method on hydrogen bonded complexes. A numerical test using near complete basis sets on H2O...HF, (H2O)2 and CH4...H2O". Chemical Physics Letters, 251, 33-36 (1996).
1995
C. Rovira, J. J. Novoa, J. Tarrés, C. Rovira, J. Veciana, S. Yang, D. O. Cowan, E. Canadell*. "Bis(ethylenethio)tetrathiofulvalene, an organic metal with hight electrical conductivity". Advanced Materials, 7, 1023-1027 (1995).
T. Burgin, T. Miebach, J. C. Huffman, L. K. Montgomery, J. A. Paradis, C. Rovira, M.-H. Whangbo*, S. N. Magonov. S. I. Khan, C. E. Strouse, D. L. Overmyer, J. E. Schirber. "20 K crystal structure, electrical transport origin of the different electrical behaviour of the isostructural organic conductors k-(BEDT-TSF)2Cu[N(CN)2]Br". Journal of Materials Chemistry, 5, 1659-1669 (1995).
C. Rovira, J. J. Novoa*, M.-H. Whangbo, J. M. Williams. "Theoretical study of the intermolecular interactions in water-hydrocarbon complexes H2O...C2H2, H2O...C2H4 and H2O...CH4: minimum-energy structures and hydrogen bond energies." Chemical Physics, 200, 319-335 (1995).
M. C. Rovira, S. Scheiner. "Ground and excited state proton transfers in a NCCCN ring." The Journal of Physical Chemistry, 99, 9854-9861 (1995).
S. Kahlich, W. Sommer, D. Schweitzer, I. Heinen, H. J. Keller, C. Rovira, J. A. Paradis, M.-H. Whangbo*. "Electronic properties of the organic superconductor (BEDO-TTF)2ReO4.(H2O)." Synthetic Metals, 70, 865-866 (1995).
S. Sportouch, C. Belin, M. Tillard-Charbonnel, C. Rovira, E. Canadell*. "Crystal and electronic structure of the ternary phase LiZnGe." New Journal of Chemistry, 19, 243-251 (1995).
J. J. Novoa, M. C. Rovira, C. Rovira*, J. Veciana, J. Tarrés. "C-H...S and S...S as two major forces explaining the packing of organic conducting and superconducting crystals." Advanced Materials, 7, 233-237 (1995).
1994
A. J. Schultz, H. H. Whang, J. M. Williams, L. W. Finger, R. M. Hazen, C. Rovira, M.-H. Whangbo*. "X-Ray diffraction and electronic band structure study of the organic superconductor k-(BEDT-TTF)2Cu[N(CN)2]Cl at pressures up to 28 kbar." Physica C, 234, 300-306, (1994).
S. Kahlich, D. Schweitzer, C. Rovira, J. A. Paradis, M.-H. Whangbo, I. Heinen, H. J. Keller, B. Nuber, P. Bele, H. Brunner, R. P. Shibaeva*. "Characterization of the Fermi surface and phase transitions of (BEDO-TTF)2ReO4.(H2O) by physical property measurements and electronic band structure calculations." Zeitschrift für Physik B, Condensed Matter, 94, 39-47 (1994).
C. Rovira, P. Constants, M.-H. Whangbo, J. J. Novoa*. "Theoretical study of the structure and vibrational spectra of the (H2O)2...HF and H2O...(HF)2 molecular complexes." International Journal of Quantum Chemistry, 52, 177-189 (1994).
1993
L. K. Montgomery, T. Burgin, J. C. Huffman, K. D. Carlson, J. D. Dudek, G. A. Yaconi, L. A. Megna, P. R. Mobley, W. K. Kwok, J. M. Williams, J. E. Schirber, D. L. Overmyer, J. Ren, C. Rovira, M.-H. Whangbo*. "The synthesis and characterization of radical cation salts of BEDT-TSF." Synthetic Metals, 55-57, 2990 (1993).
C. Rovira, M.-H. Whangbo*. "Factors governing the charge density wave patterns of layered transition-metal compounds of octahedral coordination with d2 and d3 electron counts. Inorganic Chemistry, 32, 4094-4097 (1993).
C. Rovira, M.-H. Whangbo*. "On the nature of the metal-insulator transition in ß-(BEDT-TTF)4Pt(CN)4”. Synthetic Metals, 60, 145-147 (1993).